# serial: JuKKR_v3.1-2171-g4e8e776c_gnu_20231110121648
10.11.2023 12:16:48:  >>>>>>>>>>>>>>>>>>>>> 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 12:16:48:  <<<<<<<<<<<<<<<<<<< end read_config <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:48:  >>>>>>>>>>>>>>>>>>>>> set_gaunt_harmonics >>>>>>>>>>>>>>>>>>>>>
 ------------------------------------------------------
 ------- MODULE: GAUNTHAROMICS           --------------
 ------------------------------------------------------
  min. LMAX VALUE =            2
  max. LMAX VALUE =            4
  creating GAUNTCOEFF in this range
10.11.2023 12:16:48:  <<<<<<<<<<<<<<<<<<< end set_gaunt_harmonics <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:48:  >>>>>>>>>>>>>>>>>>>>> PRECONDITIONING_start >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:48:  >>>>>>>>>>>> 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 12:16:48:  <<<<<<<<<<<< preconditioning end read_atominfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:48:  >>>>>>>>>>>>>>>>>>>>> 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 12:16:48:  <<<<<<<<<<<<<<<<<<< end preconditioning_readtmatinfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:48:  >>>>>>>>>>>>>>>>>>>>> preconditioning_readtmatinfo >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:48:  <<<<<<<<<<<<<<<<<<< end preconditioning_readtmatinfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:48:  >>>>>>>>>>>>>>>>>>>>> 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 12:16:48:  <<<<<<<<<<<<<<<<<< < end preconditioning_readenergy <<<<<<<<<<<<<<<<<<<
 Number of lm-components for the ghost matrix:         117
10.11.2023 12:16:48:  **********************************************************
10.11.2023 12:16:48:  preconditioning dyson steps
10.11.2023 12:16:48:  **********************************************************
 ###################################
 ###  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 12:16:49:  **********************************************************
10.11.2023 12:16:49:   starting intercell preparation..
10.11.2023 12:16:49:  **********************************************************
10.11.2023 12:16:49:  call preconditioning_readcmoms
10.11.2023 12:16:49:  call preconditioning_readintercell
 WARNING : VMTZERO(2) is zero, I will set VMTZERO(2)=VMTZERO(1)
10.11.2023 12:16:49:  substracting bulk cmoms
Gaunt coefs for VINTERS :   965
10.11.2023 12:16:49:  substracting bulk cmoms done
10.11.2023 12:16:49:  **********************************************************
10.11.2023 12:16:49:  done preconditioning
10.11.2023 12:16:49:  **********************************************************
10.11.2023 12:16:49:  <<<<<<<<<<<<<<<<<<< end PRECONDITIONING_start <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:49:  >>>>>>>>>>>>>>>>>>>>> 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 12:16:49:  <<<<<<<<<<<<<<<<<<< end read_atominfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:49:  >>>>>>>>>>>>>>>>>>>>> set_array_params >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:49:  <<<<<<<<<<<<<<<<<<< end set_array_params <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:49:  >>>>>>>>>>>>>>>>>>>>> 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 12:16:49:  <<<<<<<<<<<<<<<<<<< end read_potential <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:49:  >>>>>>>>>>>>>>>>>>>>> gen_gauntshape >>>>>>>>>>>>>>>>>>>>>
 >>> SHAPE : IMAXSH(   165),NGSHD : 52316
10.11.2023 12:16:49:  <<<<<<<<<<<<<<<<<<< end gen_gauntshape <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:49:  ***********************************************************
10.11.2023 12:16:49:  **************  starting selfconsistency ******************
10.11.2023 12:16:49:  ***********************************************************
  Iteration Number            1
10.11.2023 12:16:49:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 [gdyson_read_kgrefsoc] kgrefsoc ==           0
 ****************************************
 GHOST dim is         117
 ****************************************
 GMAT matrix dimension
 GMAT dim is         117
 iatom=           1 matrix index           1           9
 iatom=           2 matrix index          10          18
 iatom=           3 matrix index          19          27
 iatom=           4 matrix index          28          36
 iatom=           5 matrix index          37          45
 iatom=           6 matrix index          46          54
 iatom=           7 matrix index          55          63
 iatom=           8 matrix index          64          72
 iatom=           9 matrix index          73          81
 iatom=          10 matrix index          82          90
 iatom=          11 matrix index          91          99
 iatom=          12 matrix index         100         108
 iatom=          13 matrix index         109         117
 ****************************************
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 #########################################
           Panel division
 #########################################
         panel # |  start n  |     end r   |     panel width 
           0           0   1.0071325454266319E-005
           1          17   1.0071327273237403E-005   1.8189710839172733E-012
           2          34   1.0071330911179571E-005   3.6379421678345465E-012
           3          51   1.0071338187063906E-005   7.2758843356690930E-012
           4          68   1.0071352738832578E-005   1.4551768671338186E-011
           5          85   1.0071381842369920E-005   2.9103537342676372E-011
           6         102   1.0071440049444606E-005   5.8207074685352744E-011
           7         119   1.0071556463593976E-005   1.1641414937070549E-010
           8         136   1.0071789291892718E-005   2.3282829874141098E-010
           9         153   1.0072254948490199E-005   4.6565659748112789E-010
          10         170   1.0073186261685165E-005   9.3131319496564391E-010
          11         187   1.0075048888075092E-005   1.8626263899278997E-009
          12         204   1.0078774140854950E-005   3.7252527798574934E-009
          13         221   1.0086224646414665E-005   7.4505055597149869E-009
          14         238   1.0101125657534097E-005   1.4901011119431668E-008
          15         255   1.0130927679772958E-005   2.9802022238861642E-008
          16         272   1.0190531724250681E-005   5.9604044477723283E-008
          17         289   1.0309739813206126E-005   1.1920808895544487E-007
          18         306   1.0548155991117018E-005   2.3841617791089144E-007
          19         323   1.1024988346938802E-005   4.7683235582178457E-007
          20         340   1.1978653058582368E-005   9.5366471164356575E-007
          21         357   1.3885982481869503E-005   1.9073294232871349E-006
          22         374   1.7700641328443771E-005   3.8146588465742681E-006
          23         391   2.5329959021592304E-005   7.6293176931485328E-006
          24         408   4.0588594407889376E-005   1.5258635386297072E-005
          25         425   7.1105865180483508E-005   3.0517270772594131E-005
          26         442   1.3214040672567180E-004   6.1034541545188290E-005
          27         459   2.5420948981604832E-004   1.2206908309037652E-004
          28         476   4.9834765599680148E-004   2.4413816618075316E-004
          29         493   9.8662398835830758E-004   4.8827633236150610E-004
          30         510   1.9631766530813200E-003   9.7655266472301242E-004
          31         527   3.9162819825273448E-003   1.9531053294460248E-003
          32         544   7.8224926414193954E-003   3.9062106588920505E-003
          33         561   1.5634913959203495E-002   7.8124213177840993E-003
          34         578   3.1259756594771690E-002   1.5624842635568195E-002
          35         595   6.2509441865908094E-002   3.1249685271136404E-002
          36         612  0.12500881240818087        6.2499370542272781E-002
          37         629  0.25000755349272646       0.12499874108454559     
          38         646  0.48176912726314858       0.23176157377042211     
          39         663  0.50000503566181764        1.8235908398669065E-002
          40         680   1.0000000000000000       0.49999496433818236     
          41         697   1.0346947694063338        3.4694769406333759E-002
          42         714   1.0693895388126673        3.4694769406333537E-002
          43         731   1.1040843082190011        3.4694769406333759E-002
          44         748   1.1387790776253346        3.4694769406333537E-002
          45         765   1.1734738470316683        3.4694769406333759E-002
          46         782   1.2081686164380019        3.4694769406333537E-002
          47         799   1.2428633858443356        3.4694769406333759E-002
          48         816   1.2775581552506692        3.4694769406333537E-002
          49         833   1.3122529246570029        3.4694769406333759E-002
          50         850   1.3469476940633367        3.4694769406333759E-002
          51         867   1.3816424634696702        3.4694769406333537E-002
          52         884   1.4163372328760040        3.4694769406333759E-002
          53         901   1.4510320022823375        3.4694769406333537E-002
          54         918   1.4857267716886713        3.4694769406333759E-002
          55         935   1.5204215410950048        3.4694769406333537E-002
          56         952   1.5551163105013386        3.4694769406333759E-002
          57         969   1.5898110799076723        3.4694769406333759E-002
          58         986   1.6245058493140059        3.4694769406333537E-002
          59        1003   1.6592006187203396        3.4694769406333759E-002
          60        1020   1.6938953881266732        3.4694769406333537E-002
          61        1037   1.7285901575330069        3.4694769406333759E-002
          62        1054   1.7632849269393405        3.4694769406333537E-002
          63        1071   1.7979796963456742        3.4694769406333759E-002
          64        1088   1.8326744657520080        3.4694769406333759E-002
          65        1105   1.8673692351583415        3.4694769406333537E-002
          66        1122   1.9020640045646753        3.4694769406333759E-002
          67        1139   1.9367587739710088        3.4694769406333537E-002
          68        1156   1.9714535433773426        3.4694769406333759E-002
          69        1173   2.0061483127836763        3.4694769406333759E-002
          70        1190   2.0408430821900096        3.4694769406333315E-002
          71        1207   2.0755378515963434        3.4694769406333759E-002
          72        1224   2.1102326210026772        3.4694769406333759E-002
          73        1241   2.1449273904090109        3.4694769406333759E-002
          74        1258   2.1796221598153447        3.4694769406333759E-002
          75        1275   2.2143169292216780        3.4694769406333315E-002
          76        1292   2.2490116986280118        3.4694769406333759E-002
          77        1309   2.2837064680343455        3.4694769406333759E-002
          78        1326   2.3184012374406793        3.4694769406333759E-002
          79        1343   2.3530960068470126        3.4694769406333315E-002
          80        1360   2.3877907762533463        3.4694769406333759E-002
          81        1377   2.4119098750033801        2.4119098750033707E-002
          82        1394   2.7850336311904416       0.37312375618706151     
          83        1411   2.9539742496701096       0.16894061847966801     
          84        1428   3.4109556564535590       0.45698140678344945     
 #########################################
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1062.0903438543337     
 Born           1   1.6485863867233386E-002
 Born           2   1.9477370747808559E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2906305121379162     
 Born           1   2.1022294713383967E-002
 Born           2   3.2346636891394182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7643361155582382     
 Born           1   2.0311610626415229E-002
 Born           2   3.0331378854285567E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7642169202049494     
 Born           1   2.0311610626388324E-002
 Born           2   3.0331378869863669E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5274147972972463     
 Born           1   2.0311610626401241E-002
 Born           2   3.0331378871676113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7643088699519831     
 Born           1   2.1022294713364573E-002
 Born           2   3.2346636908991542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5285257959341196     
 Born           1   2.0311610626378814E-002
 Born           2   3.0331378869382164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5284066005806975     
 Born           1   2.0311610626389771E-002
 Born           2   3.0331378865016794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5285257901560900     
 Born           1   2.1022294713388619E-002
 Born           2   3.2346636890855963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7643361155581956     
 Born           1   2.0311610626415552E-002
 Born           2   3.0331378838374545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5274147972971983     
 Born           1   2.0311610626391287E-002
 Born           2   3.0331378853396874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7642169202052407     
 Born           1   2.0311610626408166E-002
 Born           2   3.0331378855431759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7643088699518539     
 Born           1   2.1022294713358189E-002
 Born           2   3.2346636906215232E-005
 call CALCTMAT
 call gdyson
 Read Gmat bulk header
 NSPINBULK ==           1
 kgrefsoc ==           0
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.0131720328229     
 Born           1   1.6485863867233386E-002
 Born           2   1.9477370747808559E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6983093895965586     
 Born           1   2.1022294713383967E-002
 Born           2   3.2346636891394182E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7643361155582382     
 Born           1   2.0311610626415229E-002
 Born           2   3.0331378854285567E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7642169202049494     
 Born           1   2.0311610626388324E-002
 Born           2   3.0331378869863669E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5274147972972463     
 Born           1   2.0311610626401241E-002
 Born           2   3.0331378871676113E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7643088699519831     
 Born           1   2.1022294713364573E-002
 Born           2   3.2346636908991542E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5285257959341196     
 Born           1   2.0311610626378814E-002
 Born           2   3.0331378869382164E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5284066005806975     
 Born           1   2.0311610626389771E-002
 Born           2   3.0331378865016794E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5285257901560900     
 Born           1   2.1022294713388619E-002
 Born           2   3.2346636890855963E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7643361155581956     
 Born           1   2.0311610626415552E-002
 Born           2   3.0331378838374545E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5274147972971983     
 Born           1   2.0311610626391287E-002
 Born           2   3.0331378853396874E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7642169202052407     
 Born           1   2.0311610626408166E-002
 Born           2   3.0331378855431759E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7643088699518539     
 Born           1   2.1022294713358189E-002
 Born           2   3.2346636906215232E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.314690140274863     
 Born           1   1.6332820582237787E-002
 Born           2   1.9264783273539250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2199009148292115     
 Born           1   2.0829352166181318E-002
 Born           2   3.2001437586604586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7577637190366096     
 Born           1   2.0125406650830735E-002
 Born           2   3.0007558118871065E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7576447132937121     
 Born           1   2.0125406650814526E-002
 Born           2   3.0007558144876169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5142728008731163     
 Born           1   2.0125406650825652E-002
 Born           2   3.0007558138457661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7577365551302644     
 Born           1   2.0829352166201954E-002
 Born           2   3.2001437579604191E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5153812741622099     
 Born           1   2.0125406650826468E-002
 Born           2   3.0007558129336675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5152622684153076     
 Born           1   2.0125406650817412E-002
 Born           2   3.0007558148545780E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5153812684070331     
 Born           1   2.0829352166185467E-002
 Born           2   3.2001437577967310E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7577637190365651     
 Born           1   2.0125406650833275E-002
 Born           2   3.0007558127116300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5142728008730719     
 Born           1   2.0125406650834197E-002
 Born           2   3.0007558123634039E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7576447132940070     
 Born           1   2.0125406650838156E-002
 Born           2   3.0007558116385697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7577365551301325     
 Born           1   2.0829352166197228E-002
 Born           2   3.2001437598264327E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1108.9751054006745     
 Born           1   1.6332820582237787E-002
 Born           2   1.9264783273539250E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6239185769968998     
 Born           1   2.0829352166181318E-002
 Born           2   3.2001437586604586E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7577637190366096     
 Born           1   2.0125406650830735E-002
 Born           2   3.0007558118871065E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7576447132937121     
 Born           1   2.0125406650814526E-002
 Born           2   3.0007558144876169E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5142728008731163     
 Born           1   2.0125406650825652E-002
 Born           2   3.0007558138457661E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7577365551302644     
 Born           1   2.0829352166201954E-002
 Born           2   3.2001437579604191E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5153812741622099     
 Born           1   2.0125406650826468E-002
 Born           2   3.0007558129336675E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5152622684153076     
 Born           1   2.0125406650817412E-002
 Born           2   3.0007558148545780E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5153812684070331     
 Born           1   2.0829352166185467E-002
 Born           2   3.2001437577967310E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7577637190365651     
 Born           1   2.0125406650833275E-002
 Born           2   3.0007558127116300E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5142728008730719     
 Born           1   2.0125406650834197E-002
 Born           2   3.0007558123634039E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7576447132940070     
 Born           1   2.0125406650838156E-002
 Born           2   3.0007558116385697E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7577365551301325     
 Born           1   2.0829352166197228E-002
 Born           2   3.2001437598264327E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.976889382605876     
 Born           1   1.6014515736325875E-002
 Born           2   1.8834656605855275E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0738186847904920     
 Born           1   2.0426497414772694E-002
 Born           2   3.1294662826908847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7446141942648379     
 Born           1   1.9736771737613370E-002
 Born           2   2.9345270953320020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7444955636200237     
 Born           1   1.9736771737597320E-002
 Born           2   2.9345270967444704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4879793280777713     
 Born           1   1.9736771737611243E-002
 Born           2   2.9345270962375707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7445871893395055     
 Born           1   2.0426497414790266E-002
 Born           2   3.1294662829714328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4890827586146731     
 Born           1   1.9736771737606837E-002
 Born           2   2.9345270956259912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4889641279572423     
 Born           1   1.9736771737597178E-002
 Born           2   2.9345270961809028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4890827529063406     
 Born           1   2.0426497414768430E-002
 Born           2   3.1294662816133653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7446141942647939     
 Born           1   1.9736771737616048E-002
 Born           2   2.9345270954438432E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4879793280777331     
 Born           1   1.9736771737609904E-002
 Born           2   2.9345270957816437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7444955636203145     
 Born           1   1.9736771737615628E-002
 Born           2   2.9345270946496438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7445871893393763     
 Born           1   2.0426497414786443E-002
 Born           2   3.1294662824374856E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.3819094879873     
 Born           1   1.6014515736325875E-002
 Born           2   1.8834656605855275E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4703988601605298     
 Born           1   2.0426497414772694E-002
 Born           2   3.1294662826908847E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7446141942648379     
 Born           1   1.9736771737613370E-002
 Born           2   2.9345270953320020E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7444955636200237     
 Born           1   1.9736771737597320E-002
 Born           2   2.9345270967444704E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4879793280777713     
 Born           1   1.9736771737611243E-002
 Born           2   2.9345270962375707E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7445871893395055     
 Born           1   2.0426497414790266E-002
 Born           2   3.1294662829714328E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4890827586146731     
 Born           1   1.9736771737606837E-002
 Born           2   2.9345270956259912E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4889641279572423     
 Born           1   1.9736771737597178E-002
 Born           2   2.9345270961809028E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4890827529063406     
 Born           1   2.0426497414768430E-002
 Born           2   3.1294662816133653E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7446141942647939     
 Born           1   1.9736771737616048E-002
 Born           2   2.9345270954438432E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4879793280777331     
 Born           1   1.9736771737609904E-002
 Born           2   2.9345270957816437E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7444955636203145     
 Born           1   1.9736771737615628E-002
 Born           2   2.9345270946496438E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7445871893393763     
 Born           1   2.0426497414786443E-002
 Born           2   3.1294662824374856E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.769558906407497     
 Born           1   1.5900704469239243E-002
 Born           2   1.8684958833169146E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0239545854544732     
 Born           1   2.0282473963648143E-002
 Born           2   3.1048943040056979E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7380715299126930     
 Born           1   1.9597795902056001E-002
 Born           2   2.9114957108655273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7379530377342238     
 Born           1   1.9597795902021924E-002
 Born           2   2.9114957138128814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4748967292872868     
 Born           1   1.9597795902035135E-002
 Born           2   2.9114957133700113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7380446704766972     
 Born           1   2.0282473963634539E-002
 Born           2   3.1048943038197836E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4759977138215268     
 Born           1   1.9597795902027884E-002
 Born           2   2.9114957125198660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4758792216270589     
 Born           1   1.9597795902024141E-002
 Born           2   2.9114957136746297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4759977081434936     
 Born           1   2.0282473963638550E-002
 Born           2   3.1048943024898497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7380715299126508     
 Born           1   1.9597795902046872E-002
 Born           2   2.9114957104947339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4748967292872424     
 Born           1   1.9597795902029438E-002
 Born           2   2.9114957135603853E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7379530377345134     
 Born           1   1.9597795902056712E-002
 Born           2   2.9114957109935058E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7380446704765689     
 Born           1   2.0282473963638137E-002
 Born           2   3.1048943034945169E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.5555197095373     
 Born           1   1.5900704469239243E-002
 Born           2   1.8684958833169146E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4177362801538447     
 Born           1   2.0282473963648143E-002
 Born           2   3.1048943040056979E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7380715299126930     
 Born           1   1.9597795902056001E-002
 Born           2   2.9114957108655273E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7379530377342238     
 Born           1   1.9597795902021924E-002
 Born           2   2.9114957138128814E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4748967292872868     
 Born           1   1.9597795902035135E-002
 Born           2   2.9114957133700113E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7380446704766972     
 Born           1   2.0282473963634539E-002
 Born           2   3.1048943038197836E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4759977138215268     
 Born           1   1.9597795902027884E-002
 Born           2   2.9114957125198660E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4758792216270589     
 Born           1   1.9597795902024141E-002
 Born           2   2.9114957136746297E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4759977081434936     
 Born           1   2.0282473963638550E-002
 Born           2   3.1048943024898497E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7380715299126508     
 Born           1   1.9597795902046872E-002
 Born           2   2.9114957104947339E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4748967292872424     
 Born           1   1.9597795902029438E-002
 Born           2   2.9114957135603853E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7379530377345134     
 Born           1   1.9597795902056712E-002
 Born           2   2.9114957109935058E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7380446704765689     
 Born           1   2.0282473963638137E-002
 Born           2   3.1048943034945169E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.7380715299125846     
 Born           1   1.5921467558779209E-002
 Born           2   1.8727254105697047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0378835321956901     
 Born           1   2.0309826721347343E-002
 Born           2   3.1123368119140470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7299180978211512     
 Born           1   1.9623963956745337E-002
 Born           2   2.9184162917928436E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7297996414208439     
 Born           1   1.9623963956717918E-002
 Born           2   2.9184162954284181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4585931545256123     
 Born           1   1.9623963956735976E-002
 Born           2   2.9184162950402921E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7298916162976394     
 Born           1   2.0309826721337448E-002
 Born           2   3.1123368115330976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4596912632736503     
 Born           1   1.9623963956734731E-002
 Born           2   2.9184162932333346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4595728068574036     
 Born           1   1.9623963956714292E-002
 Born           2   2.9184162950227751E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4596912576513388     
 Born           1   2.0309826721341958E-002
 Born           2   3.1123368119090779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7299180978211082     
 Born           1   1.9623963956726914E-002
 Born           2   2.9184162943968950E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4585931545255688     
 Born           1   1.9623963956741496E-002
 Born           2   2.9184162924431528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7297996414211334     
 Born           1   1.9623963956735779E-002
 Born           2   2.9184162933419310E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7298916162975111     
 Born           1   2.0309826721331824E-002
 Born           2   3.1123368115408957E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.7831878277480     
 Born           1   1.5921467558779209E-002
 Born           2   1.8727254105697047E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4310700295783887     
 Born           1   2.0309826721347343E-002
 Born           2   3.1123368119140470E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7299180978211512     
 Born           1   1.9623963956745337E-002
 Born           2   2.9184162917928436E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7297996414208439     
 Born           1   1.9623963956717918E-002
 Born           2   2.9184162954284181E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4585931545256123     
 Born           1   1.9623963956735976E-002
 Born           2   2.9184162950402921E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7298916162976394     
 Born           1   2.0309826721337448E-002
 Born           2   3.1123368115330976E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4596912632736503     
 Born           1   1.9623963956734731E-002
 Born           2   2.9184162932333346E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4595728068574036     
 Born           1   1.9623963956714292E-002
 Born           2   2.9184162950227751E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4596912576513388     
 Born           1   2.0309826721341958E-002
 Born           2   3.1123368119090779E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7299180978211082     
 Born           1   1.9623963956726914E-002
 Born           2   2.9184162943968950E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4585931545255688     
 Born           1   1.9623963956741496E-002
 Born           2   2.9184162924431528E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7297996414211334     
 Born           1   1.9623963956735779E-002
 Born           2   2.9184162933419310E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7298916162975111     
 Born           1   2.0309826721331824E-002
 Born           2   3.1123368115408957E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.9030162917964715     
 Born           1   1.5959762420204828E-002
 Born           2   1.8804606009192021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0633493722258249     
 Born           1   2.0360234468824252E-002
 Born           2   3.1259376150466928E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7154224129864288     
 Born           1   1.9672197855143875E-002
 Born           2   2.9310644186174773E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7153040221412228     
 Born           1   1.9672197855149280E-002
 Born           2   2.9310644189698013E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4296076360180150     
 Born           1   1.9672197855147067E-002
 Born           2   2.9310644195024421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7153966018298918     
 Born           1   2.0360234468806349E-002
 Born           2   3.1259376170896306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4307006294279789     
 Born           1   1.9672197855146852E-002
 Born           2   2.9310644187303952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4305822385669158     
 Born           1   1.9672197855142154E-002
 Born           2   2.9310644193024345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4307006239044675     
 Born           1   2.0360234468815810E-002
 Born           2   3.1259376158577912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7154224129863893     
 Born           1   1.9672197855177875E-002
 Born           2   2.9310644186769746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4296076360179715     
 Born           1   1.9672197855138015E-002
 Born           2   2.9310644184862451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7153040221415066     
 Born           1   1.9672197855139604E-002
 Born           2   2.9310644185282596E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7153966018297617     
 Born           1   2.0360234468828155E-002
 Born           2   3.1259376131150348E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.8694782968339     
 Born           1   1.5959762420204828E-002
 Born           2   1.8804606009192021E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4554668977298029     
 Born           1   2.0360234468824252E-002
 Born           2   3.1259376150466928E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7154224129864288     
 Born           1   1.9672197855143875E-002
 Born           2   2.9310644186174773E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7153040221412228     
 Born           1   1.9672197855149280E-002
 Born           2   2.9310644189698013E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4296076360180150     
 Born           1   1.9672197855147067E-002
 Born           2   2.9310644195024421E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7153966018298918     
 Born           1   2.0360234468806349E-002
 Born           2   3.1259376170896306E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4307006294279789     
 Born           1   1.9672197855146852E-002
 Born           2   2.9310644187303952E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4305822385669158     
 Born           1   1.9672197855142154E-002
 Born           2   2.9310644193024345E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4307006239044675     
 Born           1   2.0360234468815810E-002
 Born           2   3.1259376158577912E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7154224129863893     
 Born           1   1.9672197855177875E-002
 Born           2   2.9310644186769746E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4296076360179715     
 Born           1   1.9672197855138015E-002
 Born           2   2.9310644184862451E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7153040221415066     
 Born           1   1.9672197855139604E-002
 Born           2   2.9310644185282596E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7153966018297617     
 Born           1   2.0360234468828155E-002
 Born           2   3.1259376131150348E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.7322094342640453     
 Born           1   1.6017217951889869E-002
 Born           2   1.8919211016902475E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1010622528220626     
 Born           1   2.0435772903937575E-002
 Born           2   3.1460653030618513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6948718755054450     
 Born           1   1.9744499474469476E-002
 Born           2   2.9497847400723568E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6947535818374435     
 Born           1   1.9744499474454658E-002
 Born           2   2.9497847408886696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3885148628422002     
 Born           1   1.9744499474458020E-002
 Born           2   2.9497847412431332E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6948470114495571     
 Born           1   2.0435772903922091E-002
 Born           2   3.1460653028101849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3896005986051003     
 Born           1   1.9744499474443910E-002
 Born           2   2.9497847425217911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3894823049213700     
 Born           1   1.9744499474468942E-002
 Born           2   2.9497847391436394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3896005932210773     
 Born           1   2.0435772903926213E-002
 Born           2   3.1460653011111717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6948718755054029     
 Born           1   1.9744499474488638E-002
 Born           2   2.9497847373718556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3885148628421540     
 Born           1   1.9744499474463814E-002
 Born           2   2.9497847406122580E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6947535818377215     
 Born           1   1.9744499474455123E-002
 Born           2   2.9497847402700770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6948470114494310     
 Born           1   2.0435772903914826E-002
 Born           2   3.1460653017364277E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.9377870969381     
 Born           1   1.6017217951889869E-002
 Born           2   1.8919211016902475E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4916386751171231     
 Born           1   2.0435772903937575E-002
 Born           2   3.1460653030618513E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6948718755054450     
 Born           1   1.9744499474469476E-002
 Born           2   2.9497847400723568E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6947535818374435     
 Born           1   1.9744499474454658E-002
 Born           2   2.9497847408886696E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3885148628422002     
 Born           1   1.9744499474458020E-002
 Born           2   2.9497847412431332E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6948470114495571     
 Born           1   2.0435772903922091E-002
 Born           2   3.1460653028101849E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3896005986051003     
 Born           1   1.9744499474443910E-002
 Born           2   2.9497847425217911E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3894823049213700     
 Born           1   1.9744499474468942E-002
 Born           2   2.9497847391436394E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3896005932210773     
 Born           1   2.0435772903926213E-002
 Born           2   3.1460653011111717E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6948718755054029     
 Born           1   1.9744499474488638E-002
 Born           2   2.9497847373718556E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3885148628421540     
 Born           1   1.9744499474463814E-002
 Born           2   2.9497847406122580E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6947535818377215     
 Born           1   1.9744499474455123E-002
 Born           2   2.9497847402700770E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6948470114494310     
 Born           1   2.0435772903914826E-002
 Born           2   3.1460653017364277E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.4521987841575577     
 Born           1   1.6096195699160244E-002
 Born           2   1.9074267179641459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1520565422745124     
 Born           1   2.0539451631842381E-002
 Born           2   3.1732566875493914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6686731482790957     
 Born           1   1.9843771189502070E-002
 Born           2   2.9750791650216716E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6685549856373858     
 Born           1   1.9843771189473690E-002
 Born           2   2.9750791666855943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3361280029964968     
 Born           1   1.9843771189470883E-002
 Born           2   2.9750791666670605E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6686494861258918     
 Born           1   2.0539451631823278E-002
 Born           2   3.1732566908528930E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3372044769054634     
 Born           1   1.9843771189486718E-002
 Born           2   2.9750791658453620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3370863142481850     
 Born           1   1.9843771189458882E-002
 Born           2   2.9750791668162535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3372044716982749     
 Born           1   2.0539451631845156E-002
 Born           2   3.1732566883848762E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6686731482790540     
 Born           1   1.9843771189476351E-002
 Born           2   2.9750791673322419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3361280029964568     
 Born           1   1.9843771189476108E-002
 Born           2   2.9750791662089346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6685549856376598     
 Born           1   1.9843771189510907E-002
 Born           2   2.9750791641643651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6686494861257644     
 Born           1   2.0539451631828003E-002
 Born           2   3.1732566905790940E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.1630515620254     
 Born           1   1.6096195699160244E-002
 Born           2   1.9074267179641459E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5406194424992767     
 Born           1   2.0539451631842381E-002
 Born           2   3.1732566875493914E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6686731482790957     
 Born           1   1.9843771189502070E-002
 Born           2   2.9750791650216716E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6685549856373858     
 Born           1   1.9843771189473690E-002
 Born           2   2.9750791666855943E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3361280029964968     
 Born           1   1.9843771189470883E-002
 Born           2   2.9750791666670605E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6686494861258918     
 Born           1   2.0539451631823278E-002
 Born           2   3.1732566908528930E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3372044769054634     
 Born           1   1.9843771189486718E-002
 Born           2   2.9750791658453620E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3370863142481850     
 Born           1   1.9843771189458882E-002
 Born           2   2.9750791668162535E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3372044716982749     
 Born           1   2.0539451631845156E-002
 Born           2   3.1732566883848762E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6686731482790540     
 Born           1   1.9843771189476351E-002
 Born           2   2.9750791673322419E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3361280029964568     
 Born           1   1.9843771189476108E-002
 Born           2   2.9750791662089346E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6685549856376598     
 Born           1   1.9843771189510907E-002
 Born           2   2.9750791641643651E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6686494861257644     
 Born           1   2.0539451631828003E-002
 Born           2   3.1732566905790940E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.943283640473769     
 Born           1   1.6199816073463640E-002
 Born           2   1.9274037142939879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2177078654549458     
 Born           1   2.0675248829161531E-002
 Born           2   3.2082279485932453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6373354057177520     
 Born           1   1.9973848896414213E-002
 Born           2   3.0076171993105608E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6372174102001686     
 Born           1   1.9973848896435560E-002
 Born           2   3.0076171969212655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2734652069003749     
 Born           1   1.9973848896438107E-002
 Born           2   3.0076171968755979E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6373131732385859     
 Born           1   2.0675248829146432E-002
 Born           2   3.2082279500815899E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2745305883719817     
 Born           1   1.9973848896400193E-002
 Born           2   3.0076171998213948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2744125928390222     
 Born           1   1.9973848896437430E-002
 Born           2   3.0076171975034092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2745305833748750     
 Born           1   2.0675248829141769E-002
 Born           2   3.2082279509922540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6373354057177072     
 Born           1   1.9973848896455870E-002
 Born           2   3.0076171965917524E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2734652069003358     
 Born           1   1.9973848896407274E-002
 Born           2   3.0076171991359625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6372174102004364     
 Born           1   1.9973848896406944E-002
 Born           2   3.0076171993808384E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6373131732384598     
 Born           1   2.0675248829154790E-002
 Born           2   3.2082279476543893E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.7658256682921     
 Born           1   1.6199816073463640E-002
 Born           2   1.9274037142939879E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6037786963533271     
 Born           1   2.0675248829161531E-002
 Born           2   3.2082279485932453E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6373354057177520     
 Born           1   1.9973848896414213E-002
 Born           2   3.0076171993105608E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6372174102001686     
 Born           1   1.9973848896435560E-002
 Born           2   3.0076171969212655E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2734652069003749     
 Born           1   1.9973848896438107E-002
 Born           2   3.0076171968755979E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6373131732385859     
 Born           1   2.0675248829146432E-002
 Born           2   3.2082279500815899E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2745305883719817     
 Born           1   1.9973848896400193E-002
 Born           2   3.0076171998213948E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2744125928390222     
 Born           1   1.9973848896437430E-002
 Born           2   3.0076171975034092E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2745305833748750     
 Born           1   2.0675248829141769E-002
 Born           2   3.2082279509922540E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6373354057177072     
 Born           1   1.9973848896455870E-002
 Born           2   3.0076171965917524E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2734652069003358     
 Born           1   1.9973848896407274E-002
 Born           2   3.0076171991359625E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6372174102004364     
 Born           1   1.9973848896406944E-002
 Born           2   3.0076171993808384E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6373131732384598     
 Born           1   2.0675248829154790E-002
 Born           2   3.2082279476543893E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.152753877318780     
 Born           1   1.6332009749071688E-002
 Born           2   1.9523911004900212E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2997403134221370     
 Born           1   2.0848142120936962E-002
 Born           2   3.2518857343591638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6014509543146906     
 Born           1   2.0139531331878867E-002
 Born           2   3.0482462404612224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6013331639419754     
 Born           1   2.0139531331834347E-002
 Born           2   3.0482462428899488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2017108556655867     
 Born           1   2.0139531331854549E-002
 Born           2   3.0482462423811750E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6014303483532184     
 Born           1   2.0848142120911014E-002
 Born           2   3.2518857362439137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2027635169910873     
 Born           1   2.0139531331862144E-002
 Born           2   3.0482462408611947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2026457266032038     
 Born           1   2.0139531331835610E-002
 Born           2   3.0482462428771037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2027635122326128     
 Born           1   2.0848142120938863E-002
 Born           2   3.2518857336551323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6014509543146502     
 Born           1   2.0139531331870502E-002
 Born           2   3.0482462405022445E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2017108556655458     
 Born           1   2.0139531331862540E-002
 Born           2   3.0482462412534601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6013331639422299     
 Born           1   2.0139531331874062E-002
 Born           2   3.0482462406391528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6014303483530918     
 Born           1   2.0848142120920152E-002
 Born           2   3.2518857338159419E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1051.0057863176205     
 Born           1   1.6332009749071688E-002
 Born           2   1.9523911004900212E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6828228337856457     
 Born           1   2.0848142120936962E-002
 Born           2   3.2518857343591638E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6014509543146906     
 Born           1   2.0139531331878867E-002
 Born           2   3.0482462404612224E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6013331639419754     
 Born           1   2.0139531331834347E-002
 Born           2   3.0482462428899488E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2017108556655867     
 Born           1   2.0139531331854549E-002
 Born           2   3.0482462423811750E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6014303483532184     
 Born           1   2.0848142120911014E-002
 Born           2   3.2518857362439137E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2027635169910873     
 Born           1   2.0139531331862144E-002
 Born           2   3.0482462408611947E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2026457266032038     
 Born           1   2.0139531331835610E-002
 Born           2   3.0482462428771037E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2027635122326128     
 Born           1   2.0848142120938863E-002
 Born           2   3.2518857336551323E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6014509543146502     
 Born           1   2.0139531331870502E-002
 Born           2   3.0482462405022445E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2017108556655458     
 Born           1   2.0139531331862540E-002
 Born           2   3.0482462412534601E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6013331639422299     
 Born           1   2.0139531331874062E-002
 Born           2   3.0482462406391528E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6014303483530918     
 Born           1   2.0848142120920152E-002
 Born           2   3.2518857338159419E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   16.054923167556897     
 Born           1   1.6497458045224400E-002
 Born           2   1.9830472399652658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4002133716479825     
 Born           1   2.1064136065923791E-002
 Born           2   3.3053391462384220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5616700423524614     
 Born           1   2.0346606006444348E-002
 Born           2   3.0980026784351665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5615524965370282     
 Born           1   2.0346606006437989E-002
 Born           2   3.0980026771282671E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1221651901004455     
 Born           1   2.0346606006454607E-002
 Born           2   3.0980026760621061E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5616512262439195     
 Born           1   2.1064136065898235E-002
 Born           2   3.3053391454906362E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1232037272162048     
 Born           1   2.0346606006449022E-002
 Born           2   3.0980026770857034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1230861813858466     
 Born           1   2.0346606006448963E-002
 Born           2   3.0980026763100991E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1232037227198539     
 Born           1   2.1064136065915541E-002
 Born           2   3.3053391448429921E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5616700423524175     
 Born           1   2.0346606006468097E-002
 Born           2   3.0980026756523515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1221651901004055     
 Born           1   2.0346606006455631E-002
 Born           2   3.0980026773538544E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5615524965372747     
 Born           1   2.0346606006439297E-002
 Born           2   3.0980026783677942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5616512262437987     
 Born           1   2.1064136065887251E-002
 Born           2   3.3053391481802925E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.1739736526361     
 Born           1   1.6497458045224400E-002
 Born           2   1.9830472399652658E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7797735105117907     
 Born           1   2.1064136065923791E-002
 Born           2   3.3053391462384220E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5616700423524614     
 Born           1   2.0346606006444348E-002
 Born           2   3.0980026784351665E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5615524965370282     
 Born           1   2.0346606006437989E-002
 Born           2   3.0980026771282671E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1221651901004455     
 Born           1   2.0346606006454607E-002
 Born           2   3.0980026760621061E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5616512262439195     
 Born           1   2.1064136065898235E-002
 Born           2   3.3053391454906362E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1232037272162048     
 Born           1   2.0346606006449022E-002
 Born           2   3.0980026770857034E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1230861813858466     
 Born           1   2.0346606006448963E-002
 Born           2   3.0980026763100991E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1232037227198539     
 Born           1   2.1064136065915541E-002
 Born           2   3.3053391448429921E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5616700423524175     
 Born           1   2.0346606006468097E-002
 Born           2   3.0980026756523515E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1221651901004055     
 Born           1   2.0346606006455631E-002
 Born           2   3.0980026773538544E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5615524965372747     
 Born           1   2.0346606006439297E-002
 Born           2   3.0980026783677942E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5616512262437987     
 Born           1   2.1064136065887251E-002
 Born           2   3.3053391481802925E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.647748658554285     
 Born           1   1.6701672094315261E-002
 Born           2   2.0201555645346427E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5214614442683700     
 Born           1   2.1330273726856010E-002
 Born           2   3.3699104535145219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5186676091171294     
 Born           1   2.0601859665183929E-002
 Born           2   3.1581217375341029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5185503482394447     
 Born           1   2.0601859665190014E-002
 Born           2   3.1581217369603784E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0361778223026459     
 Born           1   2.0601859665201967E-002
 Born           2   3.1581217361106762E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5186507114632923     
 Born           1   2.1330273726863754E-002
 Born           2   3.3699104542451068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0372010638592730     
 Born           1   2.0601859665172147E-002
 Born           2   3.1581217382247804E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0370838029669232     
 Born           1   2.0601859665189771E-002
 Born           2   3.1581217371125807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0372010596432997     
 Born           1   2.1330273726851250E-002
 Born           2   3.3699104549478738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5186676091170881     
 Born           1   2.0601859665185664E-002
 Born           2   3.1581217371448262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0361778223026068     
 Born           1   2.0601859665176751E-002
 Born           2   3.1581217389293302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5185503482396854     
 Born           1   2.0601859665185053E-002
 Born           2   3.1581217382742722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5186507114631738     
 Born           1   2.1330273726890437E-002
 Born           2   3.3699104508971623E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.5835842008282     
 Born           1   1.6701672094315261E-002
 Born           2   2.0201555645346427E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8968944049896432     
 Born           1   2.1330273726856010E-002
 Born           2   3.3699104535145219E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5186676091171294     
 Born           1   2.0601859665183929E-002
 Born           2   3.1581217375341029E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5185503482394447     
 Born           1   2.0601859665190014E-002
 Born           2   3.1581217369603784E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0361778223026459     
 Born           1   2.0601859665201967E-002
 Born           2   3.1581217361106762E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5186507114632923     
 Born           1   2.1330273726863754E-002
 Born           2   3.3699104542451068E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0372010638592730     
 Born           1   2.0601859665172147E-002
 Born           2   3.1581217382247804E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0370838029669232     
 Born           1   2.0601859665189771E-002
 Born           2   3.1581217371125807E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0372010596432997     
 Born           1   2.1330273726851250E-002
 Born           2   3.3699104549478738E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5186676091170881     
 Born           1   2.0601859665185664E-002
 Born           2   3.1581217371448262E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0361778223026068     
 Born           1   2.0601859665176751E-002
 Born           2   3.1581217389293302E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5185503482396854     
 Born           1   2.0601859665185053E-002
 Born           2   3.1581217382742722E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5186507114631738     
 Born           1   2.1330273726890437E-002
 Born           2   3.3699104508971623E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.956418249194979     
 Born           1   1.6950943243781200E-002
 Born           2   2.0646266429355088E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6659341387114592     
 Born           1   2.1654608015557665E-002
 Born           2   3.4471403475494493E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5165148474873922     
 Born           1   2.0913049824536650E-002
 Born           2   3.2300422615183408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4729812540456564     
 Born           1   2.0913049824532716E-002
 Born           2   3.2300422627898287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0381475474125050     
 Born           1   2.0913049824547808E-002
 Born           2   3.2300422623702316E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5216327221586825     
 Born           1   2.1654608015557977E-002
 Born           2   3.4471403464666769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9460645610565921     
 Born           1   2.0913049824521003E-002
 Born           2   3.2300422618466988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0381475474086859     
 Born           1   2.0913049824521236E-002
 Born           2   3.2300422621441592E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9460645571340853     
 Born           1   2.1654608015565749E-002
 Born           2   3.4471403464577600E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5165148474875192     
 Born           1   2.0913049824542247E-002
 Born           2   3.2300422609558905E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0381475474124713     
 Born           1   2.0913049824519640E-002
 Born           2   3.2300422614747524E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4729812540458838     
 Born           1   2.0913049824545813E-002
 Born           2   3.2300422606794325E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5216327221584121     
 Born           1   2.1654608015556524E-002
 Born           2   3.4471403476497902E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.5588924452227     
 Born           1   1.6950943243781200E-002
 Born           2   2.0646266429355088E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0365126475531365     
 Born           1   2.1654608015557665E-002
 Born           2   3.4471403475494493E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5165148474873922     
 Born           1   2.0913049824536650E-002
 Born           2   3.2300422615183408E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4729812540456564     
 Born           1   2.0913049824532716E-002
 Born           2   3.2300422627898287E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0381475474125050     
 Born           1   2.0913049824547808E-002
 Born           2   3.2300422623702316E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5216327221586825     
 Born           1   2.1654608015557977E-002
 Born           2   3.4471403464666769E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9460645610565921     
 Born           1   2.0913049824521003E-002
 Born           2   3.2300422618466988E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0381475474086859     
 Born           1   2.0913049824521236E-002
 Born           2   3.2300422621441592E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9460645571340853     
 Born           1   2.1654608015565749E-002
 Born           2   3.4471403464577600E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5165148474875192     
 Born           1   2.0913049824542247E-002
 Born           2   3.2300422609558905E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0381475474124713     
 Born           1   2.0913049824519640E-002
 Born           2   3.2300422614747524E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4729812540458838     
 Born           1   2.0913049824545813E-002
 Born           2   3.2300422606794325E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5216327221584121     
 Born           1   2.1654608015556524E-002
 Born           2   3.4471403476497902E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   20.039969248382242     
 Born           1   1.7252245075977897E-002
 Born           2   2.1174919185678507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8358427606816958     
 Born           1   2.2046089148070092E-002
 Born           2   3.5387799441710488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5310659679241634     
 Born           1   2.1288795285611617E-002
 Born           2   3.3153990015000798E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4254162468521443     
 Born           1   2.1288795285611128E-002
 Born           2   3.3153990012593720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0673500562042086     
 Born           1   2.1288795285620606E-002
 Born           2   3.3153990014127419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5362841135736183     
 Born           1   2.2046089148077347E-002
 Born           2   3.5387799456821142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8509362481644009     
 Born           1   2.1288795285588007E-002
 Born           2   3.3153990018220262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0673500562003415     
 Born           1   2.1288795285595314E-002
 Born           2   3.3153990030557541E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8509362445435515     
 Born           1   2.2046089148036546E-002
 Born           2   3.5387799475136502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5310659679242908     
 Born           1   2.1288795285609789E-002
 Born           2   3.3153990026496851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0673500562041776     
 Born           1   2.1288795285597132E-002
 Born           2   3.3153990012571765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4254162468523601     
 Born           1   2.1288795285610861E-002
 Born           2   3.3153990017760628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5362841135733465     
 Born           1   2.2046089148059382E-002
 Born           2   3.5387799469494632E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.42139865137722     
 Born           1   1.7252245075977897E-002
 Born           2   2.1174919185678507E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2006379646226844     
 Born           1   2.2046089148070092E-002
 Born           2   3.5387799441710488E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5310659679241634     
 Born           1   2.1288795285611617E-002
 Born           2   3.3153990015000798E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4254162468521443     
 Born           1   2.1288795285611128E-002
 Born           2   3.3153990012593720E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0673500562042086     
 Born           1   2.1288795285620606E-002
 Born           2   3.3153990014127419E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5362841135736183     
 Born           1   2.2046089148077347E-002
 Born           2   3.5387799456821142E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8509362481644009     
 Born           1   2.1288795285588007E-002
 Born           2   3.3153990018220262E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0673500562003415     
 Born           1   2.1288795285595314E-002
 Born           2   3.3153990030557541E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8509362445435515     
 Born           1   2.2046089148036546E-002
 Born           2   3.5387799475136502E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5310659679242908     
 Born           1   2.1288795285609789E-002
 Born           2   3.3153990026496851E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0673500562041776     
 Born           1   2.1288795285597132E-002
 Born           2   3.3153990012571765E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4254162468523601     
 Born           1   2.1288795285610861E-002
 Born           2   3.3153990017760628E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5362841135733465     
 Born           1   2.2046089148059382E-002
 Born           2   3.5387799469494632E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.998909482633245     
 Born           1   1.7613004152027212E-002
 Born           2   2.1798870940266237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0324509114080760     
 Born           1   2.2514292751313048E-002
 Born           2   3.6467557166389674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5505001813039332     
 Born           1   2.1738312889686012E-002
 Born           2   3.4159895948013740E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3762530184886672     
 Born           1   2.1738312889672054E-002
 Born           2   3.4159895953177442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1063377537282353     
 Born           1   2.1738312889681644E-002
 Born           2   3.4159895956581342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5558376015574034     
 Born           1   2.2514292751328047E-002
 Born           2   3.6467557175340589E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7526114697319191     
 Born           1   2.1738312889658967E-002
 Born           2   3.4159895970050840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1063377537243158     
 Born           1   2.1738312889671298E-002
 Born           2   3.4159895953917356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7526114664164902     
 Born           1   2.2514292751344662E-002
 Born           2   3.6467557150710118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5505001813040606     
 Born           1   2.1738312889677366E-002
 Born           2   3.4159895951858815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1063377537282015     
 Born           1   2.1738312889655463E-002
 Born           2   3.4159895961245133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3762530184888733     
 Born           1   2.1738312889691122E-002
 Born           2   3.4159895949449054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5558376015571298     
 Born           1   2.2514292751319935E-002
 Born           2   3.6467557165127459E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.47157835035932     
 Born           1   1.7613004152027212E-002
 Born           2   2.1798870940266237E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3902153231313941     
 Born           1   2.2514292751313048E-002
 Born           2   3.6467557166389674E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5505001813039332     
 Born           1   2.1738312889686012E-002
 Born           2   3.4159895948013740E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3762530184886672     
 Born           1   2.1738312889672054E-002
 Born           2   3.4159895953177442E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1063377537282353     
 Born           1   2.1738312889681644E-002
 Born           2   3.4159895956581342E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5558376015574034     
 Born           1   2.2514292751328047E-002
 Born           2   3.6467557175340589E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7526114697319191     
 Born           1   2.1738312889658967E-002
 Born           2   3.4159895970050840E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1063377537243158     
 Born           1   2.1738312889671298E-002
 Born           2   3.4159895953917356E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7526114664164902     
 Born           1   2.2514292751344662E-002
 Born           2   3.6467557150710118E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5505001813040606     
 Born           1   2.1738312889677366E-002
 Born           2   3.4159895951858815E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1063377537282015     
 Born           1   2.1738312889655463E-002
 Born           2   3.4159895961245133E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3762530184888733     
 Born           1   2.1738312889691122E-002
 Born           2   3.4159895949449054E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5558376015571298     
 Born           1   2.2514292751319935E-002
 Born           2   3.6467557165127459E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.978454962050737     
 Born           1   1.8040635546113622E-002
 Born           2   2.2529772293417948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2547621705172736     
 Born           1   2.3068862995221227E-002
 Born           2   3.7730839169261016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5755329249582526     
 Born           1   2.2270879471010908E-002
 Born           2   3.5336943078916326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3255903441967263     
 Born           1   2.2270879470972386E-002
 Born           2   3.5336943095582038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1565438175253817     
 Born           1   2.2270879470993116E-002
 Born           2   3.5336943093190336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5810109265299435     
 Born           1   2.3068862995240993E-002
 Born           2   3.7730839143840955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6512877299561959     
 Born           1   2.2270879470983190E-002
 Born           2   3.5336943092777770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1565438175213929     
 Born           1   2.2270879470978958E-002
 Born           2   3.5336943096346272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6512877269461637     
 Born           1   2.3068862995253053E-002
 Born           2   3.7730839121769695E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5755329249583818     
 Born           1   2.2270879470994390E-002
 Born           2   3.5336943099569449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1565438175253444     
 Born           1   2.2270879470985050E-002
 Born           2   3.5336943085210262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3255903441969235     
 Born           1   2.2270879471009059E-002
 Born           2   3.5336943085503627E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5810109265296646     
 Born           1   2.3068862995223247E-002
 Born           2   3.7730839141410343E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.96369966475663     
 Born           1   1.8040635546113622E-002
 Born           2   2.2529772293417948E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6037650672721382     
 Born           1   2.3068862995221227E-002
 Born           2   3.7730839169261016E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5755329249582526     
 Born           1   2.2270879471010908E-002
 Born           2   3.5336943078916326E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3255903441967263     
 Born           1   2.2270879470972386E-002
 Born           2   3.5336943095582038E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1565438175253817     
 Born           1   2.2270879470993116E-002
 Born           2   3.5336943093190336E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5810109265299435     
 Born           1   2.3068862995240993E-002
 Born           2   3.7730839143840955E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6512877299561959     
 Born           1   2.2270879470983190E-002
 Born           2   3.5336943092777770E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1565438175213929     
 Born           1   2.2270879470978958E-002
 Born           2   3.5336943096346272E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6512877269461637     
 Born           1   2.3068862995253053E-002
 Born           2   3.7730839121769695E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5755329249583818     
 Born           1   2.2270879470994390E-002
 Born           2   3.5336943099569449E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1565438175253444     
 Born           1   2.2270879470985050E-002
 Born           2   3.5336943085210262E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3255903441969235     
 Born           1   2.2270879471009059E-002
 Born           2   3.5336943085503627E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5810109265296646     
 Born           1   2.3068862995223247E-002
 Born           2   3.7730839141410343E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.154431558795203     
 Born           1   1.8541678990664046E-002
 Born           2   2.3378656186845964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4973222861928051     
 Born           1   2.3718471222105370E-002
 Born           2   3.9196964494278818E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6067092083580876     
 Born           1   2.2894826829116116E-002
 Born           2   3.6703130262881188E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2730676434243606     
 Born           1   2.2894826829120130E-002
 Born           2   3.6703130253508673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2190603244410205     
 Born           1   2.2894826829127746E-002
 Born           2   3.6703130248406533E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6123511561356647     
 Born           1   2.3718471222090823E-002
 Born           2   3.9196964473283019E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5462438068404758     
 Born           1   2.2894826829122295E-002
 Born           2   3.6703130250962181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2190603244369580     
 Born           1   2.2894826829119072E-002
 Born           2   3.6703130256617108E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5462438041327786     
 Born           1   2.3718471222068886E-002
 Born           2   3.9196964491807325E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6067092083582164     
 Born           1   2.2894826829112119E-002
 Born           2   3.6703130266019621E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2190603244409841     
 Born           1   2.2894826829110586E-002
 Born           2   3.6703130252745050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2730676434245467     
 Born           1   2.2894826829126250E-002
 Born           2   3.6703130258370853E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6123511561353827     
 Born           1   2.3718471222093151E-002
 Born           2   3.9196964477148559E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.07029382705957     
 Born           1   1.8541678990664046E-002
 Born           2   2.3378656186845964E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8351396040059100     
 Born           1   2.3718471222105370E-002
 Born           2   3.9196964494278818E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6067092083580876     
 Born           1   2.2894826829116116E-002
 Born           2   3.6703130262881188E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2730676434243606     
 Born           1   2.2894826829120130E-002
 Born           2   3.6703130253508673E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2190603244410205     
 Born           1   2.2894826829127746E-002
 Born           2   3.6703130248406533E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6123511561356647     
 Born           1   2.3718471222090823E-002
 Born           2   3.9196964473283019E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5462438068404758     
 Born           1   2.2894826829122295E-002
 Born           2   3.6703130250962181E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2190603244369580     
 Born           1   2.2894826829119072E-002
 Born           2   3.6703130256617108E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5462438041327786     
 Born           1   2.3718471222068886E-002
 Born           2   3.9196964491807325E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6067092083582164     
 Born           1   2.2894826829112119E-002
 Born           2   3.6703130266019621E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2190603244409841     
 Born           1   2.2894826829110586E-002
 Born           2   3.6703130252745050E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2730676434245467     
 Born           1   2.2894826829126250E-002
 Born           2   3.6703130258370853E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6123511561353827     
 Born           1   2.3718471222093151E-002
 Born           2   3.9196964477148559E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.681796149629125     
 Born           1   1.9120293548289681E-002
 Born           2   2.4353864217812722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7470944453202275     
 Born           1   2.4468995074853523E-002
 Born           2   4.0881203125334726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6442260155290365     
 Born           1   2.3615785730728131E-002
 Born           2   3.8272653966268598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2955240251999696     
 Born           1   2.3615785730713049E-002
 Born           2   3.8272653978213016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2942826086369843     
 Born           1   2.3615785730724995E-002
 Born           2   3.8272653977897784E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6500566408506034     
 Born           1   2.4468995074872265E-002
 Born           2   4.0881203122728866E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5862313689639667     
 Born           1   2.3615785730700153E-002
 Born           2   3.8272653963125238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2942826086328267     
 Born           1   2.3615785730716266E-002
 Born           2   3.8272653975629166E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5863138111361748     
 Born           1   2.4468995074859601E-002
 Born           2   4.0881203134015573E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6442260155291706     
 Born           1   2.3615785730746949E-002
 Born           2   3.8272653976554560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2942826086369479     
 Born           1   2.3615785730695480E-002
 Born           2   3.8272653975047064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2955240251992066     
 Born           1   2.3615785730729658E-002
 Born           2   3.8272653969230909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6500566408503157     
 Born           1   2.4468995074853638E-002
 Born           2   4.0881203134435756E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.83218607197909     
 Born           1   1.9120293548289681E-002
 Born           2   2.4353864217812722E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.0703926018502257     
 Born           1   2.4468995074853523E-002
 Born           2   4.0881203125334726E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6442260155290365     
 Born           1   2.3615785730728131E-002
 Born           2   3.8272653966268598E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2955240251999696     
 Born           1   2.3615785730713049E-002
 Born           2   3.8272653978213016E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2942826086369843     
 Born           1   2.3615785730724995E-002
 Born           2   3.8272653977897784E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6500566408506034     
 Born           1   2.4468995074872265E-002
 Born           2   4.0881203122728866E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5862313689639667     
 Born           1   2.3615785730700153E-002
 Born           2   3.8272653963125238E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2942826086328267     
 Born           1   2.3615785730716266E-002
 Born           2   3.8272653975629166E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5863138111361748     
 Born           1   2.4468995074859601E-002
 Born           2   4.0881203134015573E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6442260155291706     
 Born           1   2.3615785730746949E-002
 Born           2   3.8272653976554560E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2942826086369479     
 Born           1   2.3615785730695480E-002
 Born           2   3.8272653975047064E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2955240251992066     
 Born           1   2.3615785730729658E-002
 Born           2   3.8272653969230909E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6500566408503157     
 Born           1   2.4468995074853638E-002
 Born           2   4.0881203134435756E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.595912656647570     
 Born           1   1.9775798961887782E-002
 Born           2   2.5457643991944746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9803605271680942     
 Born           1   2.5320534823091018E-002
 Born           2   4.2789320888305334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6876594740804101     
 Born           1   2.4433810220734941E-002
 Born           2   4.0050810697776852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3333338557621564     
 Born           1   2.4433810220734889E-002
 Born           2   4.0050810696496585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3813628684791919     
 Born           1   2.4433810220737970E-002
 Born           2   4.0050810702650801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6937034518462166     
 Born           1   2.5320534823077598E-002
 Born           2   4.2789320914329581E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6616770851422737     
 Born           1   2.4433810220727114E-002
 Born           2   4.0050810699364679E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3813628684749348     
 Born           1   2.4433810220734643E-002
 Born           2   4.0050810691743890E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6617629822985434     
 Born           1   2.5320534823066052E-002
 Born           2   4.2789320910400778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6876594740805437     
 Born           1   2.4433810220744506E-002
 Born           2   4.0050810701481049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3813628684791608     
 Born           1   2.4433810220724356E-002
 Born           2   4.0050810698189479E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3333338557613619     
 Born           1   2.4433810220745561E-002
 Born           2   4.0050810685684379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6937034518459231     
 Born           1   2.5320534823088214E-002
 Born           2   4.2789320904369863E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.08997815637395     
 Born           1   1.9775798961887782E-002
 Born           2   2.5457643991944746E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2847938084713970     
 Born           1   2.5320534823091018E-002
 Born           2   4.2789320888305334E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6876594740804101     
 Born           1   2.4433810220734941E-002
 Born           2   4.0050810697776852E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3333338557621564     
 Born           1   2.4433810220734889E-002
 Born           2   4.0050810696496585E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3813628684791919     
 Born           1   2.4433810220737970E-002
 Born           2   4.0050810702650801E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6937034518462166     
 Born           1   2.5320534823077598E-002
 Born           2   4.2789320914329581E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6616770851422737     
 Born           1   2.4433810220727114E-002
 Born           2   4.0050810699364679E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3813628684749348     
 Born           1   2.4433810220734643E-002
 Born           2   4.0050810691743890E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6617629822985434     
 Born           1   2.5320534823066052E-002
 Born           2   4.2789320910400778E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6876594740805437     
 Born           1   2.4433810220744506E-002
 Born           2   4.0050810701481049E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3813628684791608     
 Born           1   2.4433810220724356E-002
 Born           2   4.0050810698189479E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3333338557613619     
 Born           1   2.4433810220745561E-002
 Born           2   4.0050810685684379E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6937034518459231     
 Born           1   2.5320534823088214E-002
 Born           2   4.2789320904369863E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   32.007170357615742     
 Born           1   2.0498974014541895E-002
 Born           2   2.6680862568775553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1801017598127759     
 Born           1   2.6262899118555269E-002
 Born           2   4.4909042971143001E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7355773375712520     
 Born           1   2.5339029092228859E-002
 Born           2   4.2026023575468963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3750475254211616     
 Born           1   2.5339029092192183E-002
 Born           2   4.2026023583301985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4774340261416832     
 Born           1   2.5339029092209361E-002
 Born           2   4.2026023585734298E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7418567582187490     
 Born           1   2.6262899118568713E-002
 Born           2   4.4909042977617687E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7449125979087636     
 Born           1   2.5339029092191712E-002
 Born           2   4.2026023593601032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4774340261373045     
 Born           1   2.5339029092188586E-002
 Born           2   4.2026023579616253E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7450023098263756     
 Born           1   2.6262899118549728E-002
 Born           2   4.4909042995112136E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7355773375713897     
 Born           1   2.5339029092214183E-002
 Born           2   4.2026023575782244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4774340261416450     
 Born           1   2.5339029092199337E-002
 Born           2   4.2026023588377847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3750475254203285     
 Born           1   2.5339029092219131E-002
 Born           2   4.2026023572367291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7418567582184492     
 Born           1   2.6262899118550845E-002
 Born           2   4.4909042967994342E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.39693810535846     
 Born           1   2.0498974014541895E-002
 Born           2   2.6680862568775553E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.4431012842979811     
 Born           1   2.6262899118555269E-002
 Born           2   4.4909042971143001E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7355773375712520     
 Born           1   2.5339029092228859E-002
 Born           2   4.2026023575468963E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3750475254211616     
 Born           1   2.5339029092192183E-002
 Born           2   4.2026023583301985E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4774340261416832     
 Born           1   2.5339029092209361E-002
 Born           2   4.2026023585734298E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7418567582187490     
 Born           1   2.6262899118568713E-002
 Born           2   4.4909042977617687E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7449125979087636     
 Born           1   2.5339029092191712E-002
 Born           2   4.2026023593601032E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4774340261373045     
 Born           1   2.5339029092188586E-002
 Born           2   4.2026023579616253E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7450023098263756     
 Born           1   2.6262899118549728E-002
 Born           2   4.4909042995112136E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7355773375713897     
 Born           1   2.5339029092214183E-002
 Born           2   4.2026023575782244E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4774340261416450     
 Born           1   2.5339029092199337E-002
 Born           2   4.2026023588377847E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3750475254203285     
 Born           1   2.5339029092219131E-002
 Born           2   4.2026023572367291E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7418567582184492     
 Born           1   2.6262899118550845E-002
 Born           2   4.4909042967994342E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.313198355862077     
 Born           1   2.1267133627328901E-002
 Born           2   2.7995706214969759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8410083533780339     
 Born           1   2.7269541232225736E-002
 Born           2   4.7198133860202861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7850583414760561     
 Born           1   2.6305808275571784E-002
 Born           2   4.4158716910319148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4181288692857867     
 Born           1   2.6305808275566469E-002
 Born           2   4.4158716906749507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5766469559925191     
 Born           1   2.6305808275597323E-002
 Born           2   4.4158716901987000E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7915886993731833     
 Born           1   2.7269541232242716E-002
 Born           2   4.7198133852836920E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8308710875237857     
 Born           1   2.6305808275564283E-002
 Born           2   4.4158716903971889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5766469559880179     
 Born           1   2.6305808275579549E-002
 Born           2   4.4158716905662052E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8309648801333385     
 Born           1   2.7269541232242001E-002
 Born           2   4.7198133846122592E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7850583414761996     
 Born           1   2.6305808275581849E-002
 Born           2   4.4158716917059192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5766469559924792     
 Born           1   2.6305808275565182E-002
 Born           2   4.4158716907394973E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4181288692849181     
 Born           1   2.6305808275573085E-002
 Born           2   4.4158716912257749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7915886993728765     
 Born           1   2.7269541232240350E-002
 Born           2   4.7198133860098988E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.92934425036367     
 Born           1   2.1267133627328901E-002
 Born           2   2.7995706214969759E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.8410083533780339     
 Born           1   2.7269541232225736E-002
 Born           2   4.7198133860202861E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7850583414760561     
 Born           1   2.6305808275571784E-002
 Born           2   4.4158716910319148E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4181288692857867     
 Born           1   2.6305808275566469E-002
 Born           2   4.4158716906749507E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5766469559925191     
 Born           1   2.6305808275597323E-002
 Born           2   4.4158716901987000E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7915886993731833     
 Born           1   2.7269541232242716E-002
 Born           2   4.7198133852836920E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8308710875237857     
 Born           1   2.6305808275564283E-002
 Born           2   4.4158716903971889E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5766469559880179     
 Born           1   2.6305808275579549E-002
 Born           2   4.4158716905662052E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8309648801333385     
 Born           1   2.7269541232242001E-002
 Born           2   4.7198133846122592E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7850583414761996     
 Born           1   2.6305808275581849E-002
 Born           2   4.4158716917059192E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5766469559924792     
 Born           1   2.6305808275565182E-002
 Born           2   4.4158716907394973E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4181288692849181     
 Born           1   2.6305808275573085E-002
 Born           2   4.4158716912257749E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7915886993728765     
 Born           1   2.7269541232240350E-002
 Born           2   4.7198133860098988E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.253595538594162     
 Born           1   2.2038938377691459E-002
 Born           2   2.9347477551288114E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5603963569490116     
 Born           1   2.8291000824641411E-002
 Born           2   4.9570675565980559E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8312446097154331     
 Born           1   2.7286443409094117E-002
 Born           2   4.6368519984525321E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4583593062803590     
 Born           1   2.7286443409078168E-002
 Born           2   4.6368519976013907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6692736935113732     
 Born           1   2.7286443409089142E-002
 Born           2   4.6368519975505992E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8380291873280608     
 Born           1   2.8291000824631891E-002
 Born           2   4.9570675569710899E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9111255336966080     
 Born           1   2.7286443409069151E-002
 Born           2   4.6368519986269667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6692736935067485     
 Born           1   2.7286443409080343E-002
 Born           2   4.6368519971242733E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9112234943892394     
 Born           1   2.8291000824617159E-002
 Born           2   4.9570675584212875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8312446097155775     
 Born           1   2.7286443409110510E-002
 Born           2   4.6368519970935972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6692736935113306     
 Born           1   2.7286443409073484E-002
 Born           2   4.6368519983486208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4583593062794469     
 Born           1   2.7286443409100618E-002
 Born           2   4.6368519984468881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8380291873277463     
 Born           1   2.8291000824641279E-002
 Born           2   4.9570675564425230E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.44341752869832     
 Born           1   2.2038938377691459E-002
 Born           2   2.9347477551288114E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.5603963569490116     
 Born           1   2.8291000824641411E-002
 Born           2   4.9570675565980559E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8312446097154331     
 Born           1   2.7286443409094117E-002
 Born           2   4.6368519984525321E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4583593062803590     
 Born           1   2.7286443409078168E-002
 Born           2   4.6368519976013907E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6692736935113732     
 Born           1   2.7286443409089142E-002
 Born           2   4.6368519975505992E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8380291873280608     
 Born           1   2.8291000824631891E-002
 Born           2   4.9570675569710899E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9111255336966080     
 Born           1   2.7286443409069151E-002
 Born           2   4.6368519986269667E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6692736935067485     
 Born           1   2.7286443409080343E-002
 Born           2   4.6368519971242733E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9112234943892394     
 Born           1   2.8291000824617159E-002
 Born           2   4.9570675584212875E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8312446097155775     
 Born           1   2.7286443409110510E-002
 Born           2   4.6368519970935972E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6692736935113306     
 Born           1   2.7286443409073484E-002
 Born           2   4.6368519983486208E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4583593062794469     
 Born           1   2.7286443409100618E-002
 Born           2   4.6368519984468881E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8380291873277463     
 Born           1   2.8291000824641279E-002
 Born           2   4.9570675564425230E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.327392227055974     
 Born           1   2.2751691659151009E-002
 Born           2   3.0649169543884782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2964450037183273     
 Born           1   2.9251028782620505E-002
 Born           2   5.1887129116174661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8672357270936586     
 Born           1   2.8207446409250006E-002
 Born           2   4.8525022075302388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4897452480110869     
 Born           1   2.8207446409221900E-002
 Born           2   4.8525022072531310E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7414946322969804     
 Born           1   2.8207446409241013E-002
 Born           2   4.8525022066078152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8742590311445442     
 Born           1   2.9251028782604781E-002
 Born           2   5.1887129126177327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9737042903092386     
 Born           1   2.8207446409245860E-002
 Born           2   4.8525022070825745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7414946322922464     
 Born           1   2.8207446409232294E-002
 Born           2   4.8525022067578261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9738062271410071     
 Born           1   2.9251028782622285E-002
 Born           2   5.1887129118717555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8672357270938069     
 Born           1   2.8207446409241964E-002
 Born           2   4.8525022083972313E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7414946322969387     
 Born           1   2.8207446409249503E-002
 Born           2   4.8525022070942181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4897452480101365     
 Born           1   2.8207446409251036E-002
 Born           2   4.8525022081865647E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8742590311442262     
 Born           1   2.9251028782610610E-002
 Born           2   5.1887129129632686E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.36730086784132     
 Born           1   2.2751691659151009E-002
 Born           2   3.0649169543884782E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.2964450037183273     
 Born           1   2.9251028782620505E-002
 Born           2   5.1887129116174661E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8672357270936586     
 Born           1   2.8207446409250006E-002
 Born           2   4.8525022075302388E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4897452480110869     
 Born           1   2.8207446409221900E-002
 Born           2   4.8525022072531310E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7414946322969804     
 Born           1   2.8207446409241013E-002
 Born           2   4.8525022066078152E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8742590311445442     
 Born           1   2.9251028782604781E-002
 Born           2   5.1887129126177327E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9737042903092386     
 Born           1   2.8207446409245860E-002
 Born           2   4.8525022070825745E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7414946322922464     
 Born           1   2.8207446409232294E-002
 Born           2   4.8525022067578261E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9738062271410071     
 Born           1   2.9251028782622285E-002
 Born           2   5.1887129118717555E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8672357270938069     
 Born           1   2.8207446409241964E-002
 Born           2   4.8525022083972313E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7414946322969387     
 Born           1   2.8207446409249503E-002
 Born           2   4.8525022070942181E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4897452480101365     
 Born           1   2.8207446409251036E-002
 Born           2   4.8525022081865647E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8742590311442262     
 Born           1   2.9251028782610610E-002
 Born           2   5.1887129129632686E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   58.753005653111977     
 Born           1   2.3325928299514350E-002
 Born           2   3.1785719606265582E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9827523867737327     
 Born           1   3.0051116359239589E-002
 Born           2   5.3959031397997520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8848117095921717     
 Born           1   2.8973937105690573E-002
 Born           2   5.0452214256631396E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5051452987675993     
 Born           1   2.8973937105682423E-002
 Born           2   5.0452214250251909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7768455733025625     
 Born           1   2.8973937105694274E-002
 Born           2   5.0452214252326544E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8920340156828188     
 Born           1   3.0051116359243513E-002
 Born           2   5.3959031391785028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0043445274184055     
 Born           1   2.8973937105666474E-002
 Born           2   5.0452214252556984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7768455732977495     
 Born           1   2.8973937105675966E-002
 Born           2   5.0452214257308040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0044498822590349     
 Born           1   3.0051116359233247E-002
 Born           2   5.3959031393280292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8848117095923191     
 Born           1   2.8973937105689941E-002
 Born           2   5.0452214260145681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7768455733025208     
 Born           1   2.8973937105670720E-002
 Born           2   5.0452214257035979E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5051452987666152     
 Born           1   2.8973937105686545E-002
 Born           2   5.0452214262446541E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8920340156824964     
 Born           1   3.0051116359243863E-002
 Born           2   5.3959031386322804E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   852.12800692521137     
 Born           1   2.3325928299514350E-002
 Born           2   3.1785719606265582E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9827523867737327     
 Born           1   3.0051116359239589E-002
 Born           2   5.3959031397997520E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8848117095921717     
 Born           1   2.8973937105690573E-002
 Born           2   5.0452214256631396E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5051452987675993     
 Born           1   2.8973937105682423E-002
 Born           2   5.0452214250251909E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7768455733025625     
 Born           1   2.8973937105694274E-002
 Born           2   5.0452214252326544E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8920340156828188     
 Born           1   3.0051116359243513E-002
 Born           2   5.3959031391785028E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0043445274184055     
 Born           1   2.8973937105666474E-002
 Born           2   5.0452214252556984E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7768455732977495     
 Born           1   2.8973937105675966E-002
 Born           2   5.0452214257308040E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0044498822590349     
 Born           1   3.0051116359233247E-002
 Born           2   5.3959031393280292E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8848117095923191     
 Born           1   2.8973937105689941E-002
 Born           2   5.0452214260145681E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7768455733025208     
 Born           1   2.8973937105670720E-002
 Born           2   5.0452214257035979E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5051452987666152     
 Born           1   2.8973937105686545E-002
 Born           2   5.0452214262446541E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8920340156824964     
 Born           1   3.0051116359243863E-002
 Born           2   5.3959031386322804E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   63.546852425645341     
 Born           1   2.3681799916411481E-002
 Born           2   3.2635158344530489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5382516326393638     
 Born           1   3.0589213195727619E-002
 Born           2   5.5580474786286397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8763759735975865     
 Born           1   2.9487703723783530E-002
 Born           2   5.1957947666936092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4979572646601107     
 Born           1   2.9487703723780609E-002
 Born           2   5.1957947670460257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7601082471986542     
 Born           1   2.9487703723795375E-002
 Born           2   5.1957947674848199E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8837324545743801     
 Born           1   3.0589213195716579E-002
 Born           2   5.5580474789615900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9898624180291407     
 Born           1   2.9487703723778232E-002
 Born           2   5.1957947661090406E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7601082471938092     
 Born           1   2.9487703723781431E-002
 Born           2   5.1957947675546114E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9899702458612696     
 Born           1   3.0589213195721925E-002
 Born           2   5.5580474776057383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8763759735977321     
 Born           1   2.9487703723805547E-002
 Born           2   5.1957947659702424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7601082471986151     
 Born           1   2.9487703723771800E-002
 Born           2   5.1957947660791708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4979572646591017     
 Born           1   2.9487703723778427E-002
 Born           2   5.1957947666744737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8837324545740568     
 Born           1   3.0589213195741434E-002
 Born           2   5.5580474767414123E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   822.73586877238449     
 Born           1   2.3681799916411481E-002
 Born           2   3.2635158344530489E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.5382516326393638     
 Born           1   3.0589213195727619E-002
 Born           2   5.5580474786286397E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8763759735975865     
 Born           1   2.9487703723783530E-002
 Born           2   5.1957947666936092E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4979572646601107     
 Born           1   2.9487703723780609E-002
 Born           2   5.1957947670460257E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7601082471986542     
 Born           1   2.9487703723795375E-002
 Born           2   5.1957947674848199E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8837324545743801     
 Born           1   3.0589213195716579E-002
 Born           2   5.5580474789615900E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9898624180291407     
 Born           1   2.9487703723778232E-002
 Born           2   5.1957947661090406E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7601082471938092     
 Born           1   2.9487703723781431E-002
 Born           2   5.1957947675546114E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9899702458612696     
 Born           1   3.0589213195721925E-002
 Born           2   5.5580474776057383E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8763759735977321     
 Born           1   2.9487703723805547E-002
 Born           2   5.1957947659702424E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7601082471986151     
 Born           1   2.9487703723771800E-002
 Born           2   5.1957947660791708E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4979572646591017     
 Born           1   2.9487703723778427E-002
 Born           2   5.1957947666744737E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8837324545740568     
 Born           1   3.0589213195741434E-002
 Born           2   5.5580474767414123E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   65.769063829782610     
 Born           1   2.3765558173030270E-002
 Born           2   3.3105810641715256E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8920366517263094     
 Born           1   3.0791655992346213E-002
 Born           2   5.6587093353498243E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8378107565807023     
 Born           1   2.9677971188568943E-002
 Born           2   5.2889050119043974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4645983768609088     
 Born           1   2.9677971188568623E-002
 Born           2   5.2889050115689289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6830289830874436     
 Born           1   2.9677971188589111E-002
 Born           2   5.2889050113241933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8452184382312482     
 Born           1   3.0791655992351341E-002
 Born           2   5.6587093357268780E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9231071085970859     
 Born           1   2.9677971188558368E-002
 Born           2   5.2889050108673390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6830289830826111     
 Born           1   2.9677971188565581E-002
 Born           2   5.2889050116704353E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9232161734785169     
 Born           1   3.0791655992347660E-002
 Born           2   5.6587093352376812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8378107565808470     
 Born           1   2.9677971188584656E-002
 Born           2   5.2889050113890971E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6830289830874019     
 Born           1   2.9677971188557348E-002
 Born           2   5.2889050111247998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4645983768598860     
 Born           1   2.9677971188568908E-002
 Born           2   5.2889050119642853E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8452184382309280     
 Born           1   3.0791655992340971E-002
 Born           2   5.6587093352616550E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   787.43612731999644     
 Born           1   2.3765558173030270E-002
 Born           2   3.3105810641715256E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.8920366517263094     
 Born           1   3.0791655992346213E-002
 Born           2   5.6587093353498243E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8378107565807023     
 Born           1   2.9677971188568943E-002
 Born           2   5.2889050119043974E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4645983768609088     
 Born           1   2.9677971188568623E-002
 Born           2   5.2889050115689289E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6830289830874436     
 Born           1   2.9677971188589111E-002
 Born           2   5.2889050113241933E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8452184382312482     
 Born           1   3.0791655992351341E-002
 Born           2   5.6587093357268780E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9231071085970859     
 Born           1   2.9677971188558368E-002
 Born           2   5.2889050108673390E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6830289830826111     
 Born           1   2.9677971188565581E-002
 Born           2   5.2889050116704353E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9232161734785169     
 Born           1   3.0791655992347660E-002
 Born           2   5.6587093352376812E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8378107565808470     
 Born           1   2.9677971188584656E-002
 Born           2   5.2889050113890971E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6830289830874019     
 Born           1   2.9677971188557348E-002
 Born           2   5.2889050111247998E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4645983768598860     
 Born           1   2.9677971188568908E-002
 Born           2   5.2889050119642853E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8452184382309280     
 Born           1   3.0791655992340971E-002
 Born           2   5.6587093352616550E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   64.858726825248851     
 Born           1   2.3573810673662970E-002
 Born           2   3.3173300071272472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.012983861165498     
 Born           1   3.0644571465580694E-002
 Born           2   5.6918976119224742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7708585909329608     
 Born           1   2.9531626987902800E-002
 Born           2   5.3190044279418081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4065748965180340     
 Born           1   2.9531626987881868E-002
 Born           2   5.3190044271322059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5490893731840458     
 Born           1   2.9531626987895347E-002
 Born           2   5.3190044278577221E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7782310248765762     
 Born           1   3.0644571465583175E-002
 Born           2   5.6918976123518819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8070936176796302     
 Born           1   2.9531626987887513E-002
 Born           2   5.3190044271993675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5490893731792834     
 Born           1   2.9531626987876407E-002
 Born           2   5.3190044278132875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8072026071683620     
 Born           1   3.0644571465585618E-002
 Born           2   5.6918976120334524E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7708585909331012     
 Born           1   2.9531626987906418E-002
 Born           2   5.3190044280943974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5490893731840005     
 Born           1   2.9531626987884134E-002
 Born           2   5.3190044274666084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4065748965170095     
 Born           1   2.9531626987903247E-002
 Born           2   5.3190044279115826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7782310248762645     
 Born           1   3.0644571465583321E-002
 Born           2   5.6918976125159075E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   748.01603557919498     
 Born           1   2.3573810673662970E-002
 Born           2   3.3173300071272472E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.012983861165498     
 Born           1   3.0644571465580694E-002
 Born           2   5.6918976119224742E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7708585909329608     
 Born           1   2.9531626987902800E-002
 Born           2   5.3190044279418081E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4065748965180340     
 Born           1   2.9531626987881868E-002
 Born           2   5.3190044271322059E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5490893731840458     
 Born           1   2.9531626987895347E-002
 Born           2   5.3190044278577221E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7782310248765762     
 Born           1   3.0644571465583175E-002
 Born           2   5.6918976123518819E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8070936176796302     
 Born           1   2.9531626987887513E-002
 Born           2   5.3190044271993675E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5490893731792834     
 Born           1   2.9531626987876407E-002
 Born           2   5.3190044278132875E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8072026071683620     
 Born           1   3.0644571465585618E-002
 Born           2   5.6918976120334524E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7708585909331012     
 Born           1   2.9531626987906418E-002
 Born           2   5.3190044280943974E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5490893731840005     
 Born           1   2.9531626987884134E-002
 Born           2   5.3190044274666084E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4065748965170095     
 Born           1   2.9531626987903247E-002
 Born           2   5.3190044279115826E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7782310248762645     
 Born           1   3.0644571465583321E-002
 Born           2   5.6918976125159075E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   60.861954344363255     
 Born           1   2.3159243072571504E-002
 Born           2   3.2893502705851744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9241568028197076     
 Born           1   3.0204561326812710E-002
 Born           2   5.6648749756972846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6833486924750267     
 Born           1   2.9103456634286762E-002
 Born           2   5.2929271489991683E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3306805628483365     
 Born           1   2.9103456634261136E-002
 Born           2   5.2929271494543943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3739617107070803     
 Born           1   2.9103456634281561E-002
 Born           2   5.2929271498497953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6906132902581481     
 Born           1   3.0204561326808085E-002
 Born           2   5.6648749760974989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6553976577273790     
 Born           1   2.9103456634257931E-002
 Born           2   5.2929271489644812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3739617107024271     
 Born           1   2.9103456634265147E-002
 Born           2   5.2929271491850500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6555054428916369     
 Born           1   3.0204561326798048E-002
 Born           2   5.6648749762832349E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6833486924751648     
 Born           1   2.9103456634284090E-002
 Born           2   5.2929271491264793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3739617107070377     
 Born           1   2.9103456634258083E-002
 Born           2   5.2929271489919163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3306805628473222     
 Born           1   2.9103456634283216E-002
 Born           2   5.2929271489344014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6906132902578439     
 Born           1   3.0204561326802985E-002
 Born           2   5.6648749755391422E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   707.44983712770215     
 Born           1   2.3159243072571504E-002
 Born           2   3.2893502705851744E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.9241568028197076     
 Born           1   3.0204561326812710E-002
 Born           2   5.6648749756972846E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6833486924750267     
 Born           1   2.9103456634286762E-002
 Born           2   5.2929271489991683E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3306805628483365     
 Born           1   2.9103456634261136E-002
 Born           2   5.2929271494543943E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3739617107070803     
 Born           1   2.9103456634281561E-002
 Born           2   5.2929271498497953E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6906132902581481     
 Born           1   3.0204561326808085E-002
 Born           2   5.6648749760974989E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6553976577273790     
 Born           1   2.9103456634257931E-002
 Born           2   5.2929271489644812E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3739617107024271     
 Born           1   2.9103456634265147E-002
 Born           2   5.2929271491850500E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6555054428916369     
 Born           1   3.0204561326798048E-002
 Born           2   5.6648749762832349E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6833486924751648     
 Born           1   2.9103456634284090E-002
 Born           2   5.2929271491264793E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3739617107070377     
 Born           1   2.9103456634258083E-002
 Born           2   5.2929271489919163E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3306805628473222     
 Born           1   2.9103456634283216E-002
 Born           2   5.2929271489344014E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6906132902578439     
 Born           1   3.0204561326802985E-002
 Born           2   5.6648749755391422E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.392720008041820     
 Born           1   2.2613104211540610E-002
 Born           2   3.2382108443938978E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6911613615837755     
 Born           1   2.9580453346247957E-002
 Born           2   5.5955139082903650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5869268311893894     
 Born           1   2.8498504058462323E-002
 Born           2   5.2274083234588663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2470263437907754     
 Born           1   2.8498504058451436E-002
 Born           2   5.2274083230561347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1809643025898886     
 Born           1   2.8498504058470344E-002
 Born           2   5.2274083235380131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5940377699197277     
 Born           1   2.9580453346247159E-002
 Born           2   5.5955139094717795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4882189004752098     
 Born           1   2.8498504058446839E-002
 Born           2   5.2274083230849833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1809643025853696     
 Born           1   2.8498504058454381E-002
 Born           2   5.2274083229077887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4883247351841185     
 Born           1   2.9580453346246417E-002
 Born           2   5.5955139099862714E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5869268311895213     
 Born           1   2.8498504058466597E-002
 Born           2   5.2274083235607379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1809643025898513     
 Born           1   2.8498504058447571E-002
 Born           2   5.2274083235534182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2470263437897784     
 Born           1   2.8498504058461931E-002
 Born           2   5.2274083232356352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5940377699194332     
 Born           1   2.9580453346237604E-002
 Born           2   5.5955139109434769E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   669.03821704347013     
 Born           1   2.2613104211540610E-002
 Born           2   3.2382108443938978E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6911613615837755     
 Born           1   2.9580453346247957E-002
 Born           2   5.5955139082903650E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5869268311893894     
 Born           1   2.8498504058462323E-002
 Born           2   5.2274083234588663E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2470263437907754     
 Born           1   2.8498504058451436E-002
 Born           2   5.2274083230561347E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1809643025898886     
 Born           1   2.8498504058470344E-002
 Born           2   5.2274083235380131E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5940377699197277     
 Born           1   2.9580453346247159E-002
 Born           2   5.5955139094717795E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4882189004752098     
 Born           1   2.8498504058446839E-002
 Born           2   5.2274083230849833E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1809643025853696     
 Born           1   2.8498504058454381E-002
 Born           2   5.2274083229077887E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4883247351841185     
 Born           1   2.9580453346246417E-002
 Born           2   5.5955139099862714E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5869268311895213     
 Born           1   2.8498504058466597E-002
 Born           2   5.2274083235607379E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1809643025898513     
 Born           1   2.8498504058447571E-002
 Born           2   5.2274083235534182E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2470263437897784     
 Born           1   2.8498504058461931E-002
 Born           2   5.2274083232356352E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5940377699194332     
 Born           1   2.9580453346237604E-002
 Born           2   5.5955139109434769E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.333483996859776     
 Born           1   2.2036689107136943E-002
 Born           2   3.1775843653528378E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3993497881868375     
 Born           1   2.8898822915172356E-002
 Born           2   5.5061734244211038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4937546505443526     
 Born           1   2.7838827006412839E-002
 Born           2   5.1433585470908327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1661740014837543     
 Born           1   2.7838827006394413E-002
 Born           2   5.1433585474756065E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9944516724963428     
 Born           1   2.7838827006413647E-002
 Born           2   5.1433585475169140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5006973430099104     
 Born           1   2.8898822915161715E-002
 Born           2   5.5061734241902399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3266550952637202     
 Born           1   2.7838827006394364E-002
 Born           2   5.1433585469215969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9944516724919570     
 Born           1   2.7838827006397893E-002
 Born           2   5.1433585475674459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3267586917035592     
 Born           1   2.8898822915169167E-002
 Born           2   5.5061734240653717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4937546505444823     
 Born           1   2.7838827006416392E-002
 Born           2   5.1433585472317796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9944516724963082     
 Born           1   2.7838827006393518E-002
 Born           2   5.1433585471401063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1661740014827768     
 Born           1   2.7838827006416465E-002
 Born           2   5.1433585469332215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5006973430096249     
 Born           1   2.8898822915168224E-002
 Born           2   5.5061734247781980E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   635.57343711949352     
 Born           1   2.2036689107136943E-002
 Born           2   3.1775843653528378E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3993497881868375     
 Born           1   2.8898822915172356E-002
 Born           2   5.5061734244211038E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4937546505443526     
 Born           1   2.7838827006412839E-002
 Born           2   5.1433585470908327E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1661740014837543     
 Born           1   2.7838827006394413E-002
 Born           2   5.1433585474756065E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9944516724963428     
 Born           1   2.7838827006413647E-002
 Born           2   5.1433585475169140E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5006973430099104     
 Born           1   2.8898822915161715E-002
 Born           2   5.5061734241902399E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3266550952637202     
 Born           1   2.7838827006394364E-002
 Born           2   5.1433585469215969E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9944516724919570     
 Born           1   2.7838827006397893E-002
 Born           2   5.1433585475674459E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3267586917035592     
 Born           1   2.8898822915169167E-002
 Born           2   5.5061734240653717E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4937546505444823     
 Born           1   2.7838827006416392E-002
 Born           2   5.1433585472317796E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9944516724963082     
 Born           1   2.7838827006393518E-002
 Born           2   5.1433585471401063E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1661740014827768     
 Born           1   2.7838827006416465E-002
 Born           2   5.1433585469332215E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5006973430096249     
 Born           1   2.8898822915168224E-002
 Born           2   5.5061734247781980E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.507560804517006     
 Born           1   2.1518263666310180E-002
 Born           2   3.1198600433024672E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1181788555810250     
 Born           1   2.8273667311233708E-002
 Born           2   5.4178631239460173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4140045990122805     
 Born           1   2.7234289387679397E-002
 Born           2   5.0604134235179225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0969596589439892     
 Born           1   2.7234289387667001E-002
 Born           2   5.0604134228815182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8347969619995688     
 Born           1   2.7234289387688310E-002
 Born           2   5.0604134228959198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4207927019015787     
 Born           1   2.8273667311225850E-002
 Born           2   5.4178631241344049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1883553058337766     
 Born           1   2.7234289387666376E-002
 Born           2   5.0604134226766751E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8347969619953011     
 Born           1   2.7234289387669499E-002
 Born           2   5.0604134229005690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1884567972661655     
 Born           1   2.8273667311223695E-002
 Born           2   5.4178631248812752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4140045990124017     
 Born           1   2.7234289387679005E-002
 Born           2   5.0604134233863234E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8347969619995332     
 Born           1   2.7234289387666422E-002
 Born           2   5.0604134229701199E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0969596589430290     
 Born           1   2.7234289387680861E-002
 Born           2   5.0604134233175741E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4207927019013020     
 Born           1   2.8273667311226290E-002
 Born           2   5.4178631245558736E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   608.93702968716593     
 Born           1   2.1518263666310180E-002
 Born           2   3.1198600433024672E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.1181788555810250     
 Born           1   2.8273667311233708E-002
 Born           2   5.4178631239460173E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4140045990122805     
 Born           1   2.7234289387679397E-002
 Born           2   5.0604134235179225E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0969596589439892     
 Born           1   2.7234289387667001E-002
 Born           2   5.0604134228815182E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8347969619995688     
 Born           1   2.7234289387688310E-002
 Born           2   5.0604134228959198E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4207927019015787     
 Born           1   2.8273667311225850E-002
 Born           2   5.4178631241344049E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1883553058337766     
 Born           1   2.7234289387666376E-002
 Born           2   5.0604134226766751E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8347969619953011     
 Born           1   2.7234289387669499E-002
 Born           2   5.0604134229005690E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1884567972661655     
 Born           1   2.8273667311223695E-002
 Born           2   5.4178631248812752E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4140045990124017     
 Born           1   2.7234289387679005E-002
 Born           2   5.0604134233863234E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8347969619995332     
 Born           1   2.7234289387666422E-002
 Born           2   5.0604134229701199E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0969596589430290     
 Born           1   2.7234289387680861E-002
 Born           2   5.0604134233175741E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4207927019013020     
 Born           1   2.8273667311226290E-002
 Born           2   5.4178631245558736E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.489977853579266     
 Born           1   2.1122625761100099E-002
 Born           2   3.0744176582760793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8951905071427166     
 Born           1   2.7790925790814391E-002
 Born           2   5.3469340399766357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3548776562304377     
 Born           1   2.6767676366657066E-002
 Born           2   4.9938473684461693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0456395648922752     
 Born           1   2.6767676366640944E-002
 Born           2   4.9938473682312302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7164235263796730     
 Born           1   2.6767676366661990E-002
 Born           2   4.9938473673047158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3615462217366496     
 Born           1   2.7790925790819706E-002
 Born           2   5.3469340401477763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0858145416577347     
 Born           1   2.6767676366637919E-002
 Born           2   4.9938473680290747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7164235263754932     
 Born           1   2.6767676366638661E-002
 Born           2   4.9938473683200034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0859143844083494     
 Born           1   2.7790925790809693E-002
 Born           2   5.3469340414875737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3548776562305571     
 Born           1   2.6767676366662840E-002
 Born           2   4.9938473681293667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7164235263796384     
 Born           1   2.6767676366635483E-002
 Born           2   4.9938473684406635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0456395648913337     
 Born           1   2.6767676366657830E-002
 Born           2   4.9938473684969770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3615462217363796     
 Born           1   2.7790925790821382E-002
 Born           2   5.3469340390871969E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   590.14623664535532     
 Born           1   2.1122625761100099E-002
 Born           2   3.0744176582760793E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.8951905071427166     
 Born           1   2.7790925790814391E-002
 Born           2   5.3469340399766357E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3548776562304377     
 Born           1   2.6767676366657066E-002
 Born           2   4.9938473684461693E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0456395648922752     
 Born           1   2.6767676366640944E-002
 Born           2   4.9938473682312302E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7164235263796730     
 Born           1   2.6767676366661990E-002
 Born           2   4.9938473673047158E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3615462217366496     
 Born           1   2.7790925790819706E-002
 Born           2   5.3469340401477763E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0858145416577347     
 Born           1   2.6767676366637919E-002
 Born           2   4.9938473680290747E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7164235263754932     
 Born           1   2.6767676366638661E-002
 Born           2   4.9938473683200034E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0859143844083494     
 Born           1   2.7790925790809693E-002
 Born           2   5.3469340414875737E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3548776562305571     
 Born           1   2.6767676366662840E-002
 Born           2   4.9938473681293667E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7164235263796384     
 Born           1   2.6767676366635483E-002
 Born           2   4.9938473684406635E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0456395648913337     
 Born           1   2.6767676366657830E-002
 Born           2   4.9938473684969770E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3615462217363796     
 Born           1   2.7790925790821382E-002
 Born           2   5.3469340390871969E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.583549342376912     
 Born           1   2.0890613301852518E-002
 Born           2   3.0473256497322068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7621570200095320     
 Born           1   2.7505943071747755E-002
 Born           2   5.3041946210507620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3207526836559653     
 Born           1   2.6492280654937601E-002
 Born           2   4.9537533195534779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0160188426178105     
 Born           1   2.6492280654916000E-002
 Born           2   4.9537533199631932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6481029414627972     
 Born           1   2.6492280654937465E-002
 Born           2   4.9537533193511868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3273506165497970     
 Born           1   2.7505943071744116E-002
 Born           2   5.3041946212881962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0266317649830059     
 Born           1   2.6492280654915799E-002
 Born           2   4.9537533197885160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6481029414586734     
 Born           1   2.6492280654915296E-002
 Born           2   4.9537533197697932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0267306268545822     
 Born           1   2.7505943071741343E-002
 Born           2   5.3041946214078060E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3207526836560857     
 Born           1   2.6492280654937819E-002
 Born           2   4.9537533192337331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6481029414627697     
 Born           1   2.6492280654917461E-002
 Born           2   4.9537533201228243E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0160188426168744     
 Born           1   2.6492280654937774E-002
 Born           2   4.9537533195343885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3273506165495261     
 Born           1   2.7505943071743436E-002
 Born           2   5.3041946213846556E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   579.62656171879746     
 Born           1   2.0890613301852518E-002
 Born           2   3.0473256497322068E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.7621570200095320     
 Born           1   2.7505943071747755E-002
 Born           2   5.3041946210507620E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3207526836559653     
 Born           1   2.6492280654937601E-002
 Born           2   4.9537533195534779E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0160188426178105     
 Born           1   2.6492280654916000E-002
 Born           2   4.9537533199631932E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6481029414627972     
 Born           1   2.6492280654937465E-002
 Born           2   4.9537533193511868E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3273506165497970     
 Born           1   2.7505943071744116E-002
 Born           2   5.3041946212881962E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0266317649830059     
 Born           1   2.6492280654915799E-002
 Born           2   4.9537533197885160E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6481029414586734     
 Born           1   2.6492280654915296E-002
 Born           2   4.9537533197697932E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0267306268545822     
 Born           1   2.7505943071741343E-002
 Born           2   5.3041946214078060E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3207526836560857     
 Born           1   2.6492280654937819E-002
 Born           2   4.9537533192337331E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6481029414627697     
 Born           1   2.6492280654917461E-002
 Born           2   4.9537533201228243E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0160188426168744     
 Born           1   2.6492280654937774E-002
 Born           2   4.9537533195343885E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3273506165495261     
 Born           1   2.7505943071743436E-002
 Born           2   5.3041946213846556E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.298846971843759     
 Born           1   1.9957928991699125E-002
 Born           2   2.9358326317877995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2176576316536742     
 Born           1   2.6348739408542998E-002
 Born           2   5.1255994437395063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1867468444882108     
 Born           1   2.5374388195427967E-002
 Born           2   4.7863054103346043E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8996920127385621     
 Born           1   2.5374388195413100E-002
 Born           2   4.7863054103579451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3798039333315515     
 Born           1   2.5374388195430257E-002
 Born           2   4.7863054100147700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1930574749937826     
 Born           1   2.6348739408537266E-002
 Born           2   5.1255994437274181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7942162585038619     
 Born           1   2.5374388195413811E-002
 Born           2   4.7863054101219014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3798039333276293     
 Born           1   2.5374388195413534E-002
 Born           2   4.7863054100005758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7943110910007256     
 Born           1   2.6348739408537606E-002
 Born           2   5.1255994443522513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1867468444883240     
 Born           1   2.5374388195437008E-002
 Born           2   4.7863054100120724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3798039333315151     
 Born           1   2.5374388195415935E-002
 Born           2   4.7863054100220857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8996920127376660     
 Born           1   2.5374388195430007E-002
 Born           2   4.7863054103743565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1930574749935285     
 Born           1   2.6348739408540711E-002
 Born           2   5.1255994437944584E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   540.33422912937942     
 Born           1   1.9957928991699125E-002
 Born           2   2.9358326317877995E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.2176576316536742     
 Born           1   2.6348739408542998E-002
 Born           2   5.1255994437395063E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1867468444882108     
 Born           1   2.5374388195427967E-002
 Born           2   4.7863054103346043E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8996920127385621     
 Born           1   2.5374388195413100E-002
 Born           2   4.7863054103579451E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.3798039333315515     
 Born           1   2.5374388195430257E-002
 Born           2   4.7863054100147700E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1930574749937826     
 Born           1   2.6348739408537266E-002
 Born           2   5.1255994437274181E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.7942162585038619     
 Born           1   2.5374388195413811E-002
 Born           2   4.7863054101219014E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.3798039333276293     
 Born           1   2.5374388195413534E-002
 Born           2   4.7863054100005758E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.7943110910007256     
 Born           1   2.6348739408537606E-002
 Born           2   5.1255994443522513E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1867468444883240     
 Born           1   2.5374388195437008E-002
 Born           2   4.7863054100120724E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.3798039333315151     
 Born           1   2.5374388195415935E-002
 Born           2   4.7863054100220857E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8996920127376660     
 Born           1   2.5374388195430007E-002
 Born           2   4.7863054103743565E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1930574749935285     
 Born           1   2.6348739408540711E-002
 Born           2   5.1255994437944584E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.57904007869512     
 Born           1   1.6619944959607235E-002
 Born           2   2.5156894789095270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2782400240986727     
 Born           1   2.2104767603785699E-002
 Born           2   4.4292964761926206E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7333618821910481     
 Born           1   2.1277717685718213E-002
 Born           2   4.1341992624213832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5060416922598003     
 Born           1   2.1277717685703502E-002
 Born           2   4.1341992628138414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4719724818672479     
 Born           1   2.1277717685719497E-002
 Born           2   4.1341992628139003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7386110809900424     
 Born           1   2.2104767603781796E-002
 Born           2   4.4292964764800650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0077912327495095     
 Born           1   2.1277717685705310E-002
 Born           2   4.1341992626280660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4719724818640603     
 Born           1   2.1277717685702718E-002
 Born           2   4.1341992623250010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0078708342056282     
 Born           1   2.2104767603788000E-002
 Born           2   4.4292964761330973E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7333618821911390     
 Born           1   2.1277717685714920E-002
 Born           2   4.1341992624283716E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4719724818672240     
 Born           1   2.1277717685706170E-002
 Born           2   4.1341992626150529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5060416922590441     
 Born           1   2.1277717685717835E-002
 Born           2   4.1341992627182926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7386110809898412     
 Born           1   2.2104767603788406E-002
 Born           2   4.4292964765533198E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   426.70322769969772     
 Born           1   1.6619944959607235E-002
 Born           2   2.5156894789095270E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2782400240986727     
 Born           1   2.2104767603785699E-002
 Born           2   4.4292964761926206E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7333618821910481     
 Born           1   2.1277717685718213E-002
 Born           2   4.1341992624213832E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5060416922598003     
 Born           1   2.1277717685703502E-002
 Born           2   4.1341992628138414E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4719724818672479     
 Born           1   2.1277717685719497E-002
 Born           2   4.1341992628139003E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7386110809900424     
 Born           1   2.2104767603781796E-002
 Born           2   4.4292964764800650E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.0077912327495095     
 Born           1   2.1277717685705310E-002
 Born           2   4.1341992626280660E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4719724818640603     
 Born           1   2.1277717685702718E-002
 Born           2   4.1341992623250010E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.0078708342056282     
 Born           1   2.2104767603788000E-002
 Born           2   4.4292964761330973E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7333618821911390     
 Born           1   2.1277717685714920E-002
 Born           2   4.1341992624283716E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4719724818672240     
 Born           1   2.1277717685706170E-002
 Born           2   4.1341992626150529E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5060416922590441     
 Born           1   2.1277717685717835E-002
 Born           2   4.1341992627182926E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7386110809898412     
 Born           1   2.2104767603788406E-002
 Born           2   4.4292964765533198E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   91.841698983362065     
 Born           1   1.3431505180391096E-002
 Born           2   2.0960907265192277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5947756829797255     
 Born           1   1.7960699294807252E-002
 Born           2   3.7140562695862372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3254513628131177     
 Born           1   1.7280181705474632E-002
 Born           2   3.4649459858950283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1517863057074715     
 Born           1   1.7280181705461625E-002
 Born           2   3.4649459854841794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6550968213428061     
 Born           1   1.7280181705476527E-002
 Born           2   3.4649459857972414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3296460529825735     
 Born           1   1.7960699294809125E-002
 Born           2   3.7140562694528078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3001463412364829     
 Born           1   1.7280181705458520E-002
 Born           2   3.4649459859141326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6550968213403077     
 Born           1   1.7280181705459641E-002
 Born           2   3.4649459859258650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3002104555973175     
 Born           1   1.7960699294809632E-002
 Born           2   3.7140562687691566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3254513628131868     
 Born           1   1.7280181705472845E-002
 Born           2   3.4649459859821690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6550968213427857     
 Born           1   1.7280181705459353E-002
 Born           2   3.4649459860938581E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1517863057068600     
 Born           1   1.7280181705473224E-002
 Born           2   3.4649459859098676E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3296460529824154     
 Born           1   1.7960699294816862E-002
 Born           2   3.7140562688657455E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   347.28111278637022     
 Born           1   1.3431505180391096E-002
 Born           2   2.0960907265192277E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5947756829797255     
 Born           1   1.7960699294807252E-002
 Born           2   3.7140562695862372E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3254513628131177     
 Born           1   1.7280181705474632E-002
 Born           2   3.4649459858950283E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1517863057074715     
 Born           1   1.7280181705461625E-002
 Born           2   3.4649459854841794E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.6550968213428061     
 Born           1   1.7280181705476527E-002
 Born           2   3.4649459857972414E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3296460529825735     
 Born           1   1.7960699294809125E-002
 Born           2   3.7140562694528078E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3001463412364829     
 Born           1   1.7280181705458520E-002
 Born           2   3.4649459859141326E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.6550968213403077     
 Born           1   1.7280181705459641E-002
 Born           2   3.4649459859258650E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3002104555973175     
 Born           1   1.7960699294809632E-002
 Born           2   3.7140562687691566E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3254513628131868     
 Born           1   1.7280181705472845E-002
 Born           2   3.4649459859821690E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.6550968213427857     
 Born           1   1.7280181705459353E-002
 Born           2   3.4649459860938581E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1517863057068600     
 Born           1   1.7280181705473224E-002
 Born           2   3.4649459859098676E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3296460529824154     
 Born           1   1.7960699294816862E-002
 Born           2   3.7140562688657455E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.636901777404045     
 Born           1   1.3215810391914178E-002
 Born           2   2.0853300991257751E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7571934425451916     
 Born           1   1.7718693171191516E-002
 Born           2   3.7044117576946558E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2638570200658659     
 Born           1   1.7044005416406063E-002
 Born           2   3.4554498309757188E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0984016299504438     
 Born           1   1.7044005416397095E-002
 Born           2   3.4554498299624289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5318705515490354     
 Born           1   1.7044005416407503E-002
 Born           2   3.4554498304452519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2680141337572675     
 Born           1   1.7718693171206994E-002
 Born           2   3.7044117564496834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1934111304540127     
 Born           1   1.7044005416389826E-002
 Born           2   3.4554498309785913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5318705515466045     
 Born           1   1.7044005416398868E-002
 Born           2   3.4554498299509709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1934751095030460     
 Born           1   1.7718693171204898E-002
 Born           2   3.7044117567234288E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2638570200659325     
 Born           1   1.7044005416404093E-002
 Born           2   3.4554498304399047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5318705515490194     
 Born           1   1.7044005416395933E-002
 Born           2   3.4554498310579074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0984016299498318     
 Born           1   1.7044005416405671E-002
 Born           2   3.4554498306519313E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2680141337571167     
 Born           1   1.7718693171197491E-002
 Born           2   3.7044117569442056E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   322.74322097528466     
 Born           1   1.3215810391914178E-002
 Born           2   2.0853300991257751E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7571934425451916     
 Born           1   1.7718693171191516E-002
 Born           2   3.7044117576946558E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2638570200658659     
 Born           1   1.7044005416406063E-002
 Born           2   3.4554498309757188E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0984016299504438     
 Born           1   1.7044005416397095E-002
 Born           2   3.4554498299624289E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.5318705515490354     
 Born           1   1.7044005416407503E-002
 Born           2   3.4554498304452519E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2680141337572675     
 Born           1   1.7718693171206994E-002
 Born           2   3.7044117564496834E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1934111304540127     
 Born           1   1.7044005416389826E-002
 Born           2   3.4554498309785913E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.5318705515466045     
 Born           1   1.7044005416398868E-002
 Born           2   3.4554498299509709E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1934751095030460     
 Born           1   1.7718693171204898E-002
 Born           2   3.7044117567234288E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2638570200659325     
 Born           1   1.7044005416404093E-002
 Born           2   3.4554498304399047E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.5318705515490194     
 Born           1   1.7044005416395933E-002
 Born           2   3.4554498310579074E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0984016299498318     
 Born           1   1.7044005416405671E-002
 Born           2   3.4554498306519313E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2680141337571167     
 Born           1   1.7718693171197491E-002
 Born           2   3.7044117569442056E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.268258480981451     
 Born           1   1.4166785474087075E-002
 Born           2   2.2508891837029603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8617888661875703     
 Born           1   1.9057704604173348E-002
 Born           2   4.0098491229762970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3082974416148334     
 Born           1   1.8329427414810567E-002
 Born           2   3.7401490646370324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1372536980897183     
 Born           1   1.8329427414795360E-002
 Born           2   3.7401490649070950E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6211566972974865     
 Born           1   1.8329427414807541E-002
 Born           2   3.7401490653079868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3128597924510843     
 Born           1   1.9057704604177047E-002
 Born           2   4.0098491236192879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2707905823637131     
 Born           1   1.8329427414788713E-002
 Born           2   3.7401490655864994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6211566972948805     
 Born           1   1.8329427414794350E-002
 Born           2   3.7401490645813586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2708615032544754     
 Born           1   1.9057704604180235E-002
 Born           2   4.0098491235324412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3082974416149029     
 Born           1   1.8329427414809554E-002
 Born           2   3.7401490650519464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6211566972974683     
 Born           1   1.8329427414793185E-002
 Born           2   3.7401490649230544E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1372536980890346     
 Born           1   1.8329427414812142E-002
 Born           2   3.7401490646999710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3128597924509247     
 Born           1   1.9057704604177307E-002
 Born           2   4.0098491226416289E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.62360598144636     
 Born           1   1.4166785474087075E-002
 Born           2   2.2508891837029603E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8617888661875703     
 Born           1   1.9057704604173348E-002
 Born           2   4.0098491229762970E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3082974416148334     
 Born           1   1.8329427414810567E-002
 Born           2   3.7401490646370324E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1372536980897183     
 Born           1   1.8329427414795360E-002
 Born           2   3.7401490649070950E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.6211566972974865     
 Born           1   1.8329427414807541E-002
 Born           2   3.7401490653079868E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3128597924510843     
 Born           1   1.9057704604177047E-002
 Born           2   4.0098491236192879E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2707905823637131     
 Born           1   1.8329427414788713E-002
 Born           2   3.7401490655864994E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.6211566972948805     
 Born           1   1.8329427414794350E-002
 Born           2   3.7401490645813586E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2708615032544754     
 Born           1   1.9057704604180235E-002
 Born           2   4.0098491235324412E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3082974416149029     
 Born           1   1.8329427414809554E-002
 Born           2   3.7401490650519464E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.6211566972974683     
 Born           1   1.8329427414793185E-002
 Born           2   3.7401490649230544E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1372536980890346     
 Born           1   1.8329427414812142E-002
 Born           2   3.7401490646999710E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3128597924509247     
 Born           1   1.9057704604177307E-002
 Born           2   4.0098491226416289E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.729221834949776     
 Born           1   1.5185803196270857E-002
 Born           2   2.4271339913300444E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1614287239694638     
 Born           1   2.0502111504477064E-002
 Born           2   4.3373047583420148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3584167677675876     
 Born           1   1.9716231707790344E-002
 Born           2   4.0453934034645567E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1810579599213289     
 Born           1   1.9716231707780519E-002
 Born           2   4.0453934032240244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7218382511262087     
 Born           1   1.9716231707790549E-002
 Born           2   4.0453934033415838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3634219247940411     
 Born           1   2.0502111504476516E-002
 Born           2   4.3373047583279940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3580443732632892     
 Born           1   1.9716231707774187E-002
 Born           2   4.0453934036299314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7218382511233998     
 Born           1   1.9716231707777560E-002
 Born           2   4.0453934030262179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3581228651866910     
 Born           1   2.0502111504477928E-002
 Born           2   4.3373047583301190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3584167677676606     
 Born           1   1.9716231707793720E-002
 Born           2   4.0453934030289568E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7218382511261785     
 Born           1   1.9716231707772539E-002
 Born           2   4.0453934040045443E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1810579599205695     
 Born           1   1.9716231707795781E-002
 Born           2   4.0453934031570147E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3634219247938717     
 Born           1   2.0502111504469317E-002
 Born           2   4.3373047590990081E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.49445425424665     
 Born           1   1.5185803196270857E-002
 Born           2   2.4271339913300444E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1614287239694638     
 Born           1   2.0502111504477064E-002
 Born           2   4.3373047583420148E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3584167677675876     
 Born           1   1.9716231707790344E-002
 Born           2   4.0453934034645567E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1810579599213289     
 Born           1   1.9716231707780519E-002
 Born           2   4.0453934032240244E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7218382511262087     
 Born           1   1.9716231707790549E-002
 Born           2   4.0453934033415838E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3634219247940411     
 Born           1   2.0502111504476516E-002
 Born           2   4.3373047583279940E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3580443732632892     
 Born           1   1.9716231707774187E-002
 Born           2   4.0453934036299314E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7218382511233998     
 Born           1   1.9716231707777560E-002
 Born           2   4.0453934030262179E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3581228651866910     
 Born           1   2.0502111504477928E-002
 Born           2   4.3373047583301190E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3584167677676606     
 Born           1   1.9716231707793720E-002
 Born           2   4.0453934030289568E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7218382511261785     
 Born           1   1.9716231707772539E-002
 Born           2   4.0453934040045443E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1810579599205695     
 Born           1   1.9716231707795781E-002
 Born           2   4.0453934031570147E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3634219247938717     
 Born           1   2.0502111504469317E-002
 Born           2   4.3373047590990081E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.952484394763445     
 Born           1   1.6223509277890763E-002
 Born           2   2.6056311827652888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6164265350985918     
 Born           1   2.1984833543527822E-002
 Born           2   4.6717200131987751E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4119975939889811     
 Born           1   2.1140003959877002E-002
 Born           2   4.3571450573313401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2278745992774118     
 Born           1   2.1140003959863141E-002
 Born           2   4.3571450567212690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8294587697686153     
 Born           1   2.1140003959878004E-002
 Born           2   4.3571450565226730E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4174614969309483     
 Born           1   2.1984833543522399E-002
 Born           2   4.6717200130285852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4513102228024395     
 Born           1   2.1140003959862083E-002
 Born           2   4.3571450566629911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8294587697656106     
 Born           1   2.1140003959861070E-002
 Born           2   4.3571450570698631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4513965428245981     
 Born           1   2.1984833543528953E-002
 Born           2   4.6717200131096842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4119975939890572     
 Born           1   2.1140003959872106E-002
 Born           2   4.3571450571524095E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8294587697685873     
 Born           1   2.1140003959858513E-002
 Born           2   4.3571450567664105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2278745992765721     
 Born           1   2.1140003959872325E-002
 Born           2   4.3571450571511017E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4174614969307722     
 Born           1   2.1984833543538935E-002
 Born           2   4.6717200123744799E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.87053764947223     
 Born           1   1.6223509277890763E-002
 Born           2   2.6056311827652888E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6164265350985918     
 Born           1   2.1984833543527822E-002
 Born           2   4.6717200131987751E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4119975939889811     
 Born           1   2.1140003959877002E-002
 Born           2   4.3571450573313401E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2278745992774118     
 Born           1   2.1140003959863141E-002
 Born           2   4.3571450567212690E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8294587697686153     
 Born           1   2.1140003959878004E-002
 Born           2   4.3571450565226730E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4174614969309483     
 Born           1   2.1984833543522399E-002
 Born           2   4.6717200130285852E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4513102228024395     
 Born           1   2.1140003959862083E-002
 Born           2   4.3571450566629911E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8294587697656106     
 Born           1   2.1140003959861070E-002
 Born           2   4.3571450570698631E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4513965428245981     
 Born           1   2.1984833543528953E-002
 Born           2   4.6717200131096842E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4119975939890572     
 Born           1   2.1140003959872106E-002
 Born           2   4.3571450571524095E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8294587697685873     
 Born           1   2.1140003959858513E-002
 Born           2   4.3571450567664105E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2278745992765721     
 Born           1   2.1140003959872325E-002
 Born           2   4.3571450571511017E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4174614969307722     
 Born           1   2.1984833543538935E-002
 Born           2   4.6717200123744799E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.587336726320466     
 Born           1   1.7192924009544652E-002
 Born           2   2.7716531371163474E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.111532111609121     
 Born           1   2.3382546567310245E-002
 Born           2   4.9856605906615962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4643461346712172     
 Born           1   2.2482287883621912E-002
 Born           2   4.6498256282382917E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2736026329798309     
 Born           1   2.2482287883604936E-002
 Born           2   4.6498256288702914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9345907580036630     
 Born           1   2.2482287883620038E-002
 Born           2   4.6498256288495269E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4702448143400932     
 Born           1   2.3382546567317627E-002
 Born           2   4.9856605902202758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5424181449174985     
 Born           1   2.2482287883601081E-002
 Born           2   4.6498256285447516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9345907580004837     
 Born           1   2.2482287883600360E-002
 Born           2   4.6498256284814830E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5425118692673787     
 Born           1   2.3382546567310845E-002
 Born           2   4.9856605901182585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4643461346712967     
 Born           1   2.2482287883621565E-002
 Born           2   4.6498256284635577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9345907580036528     
 Born           1   2.2482287883600093E-002
 Born           2   4.6498256290953542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2736026329789161     
 Born           1   2.2482287883616850E-002
 Born           2   4.6498256285224482E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4702448143399067     
 Born           1   2.3382546567318519E-002
 Born           2   4.9856605899479405E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.59026949793605     
 Born           1   1.7192924009544652E-002
 Born           2   2.7716531371163474E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.111532111609121     
 Born           1   2.3382546567310245E-002
 Born           2   4.9856605906615962E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4643461346712172     
 Born           1   2.2482287883621912E-002
 Born           2   4.6498256282382917E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2736026329798309     
 Born           1   2.2482287883604936E-002
 Born           2   4.6498256288702914E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9345907580036630     
 Born           1   2.2482287883620038E-002
 Born           2   4.6498256288495269E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4702448143400932     
 Born           1   2.3382546567317627E-002
 Born           2   4.9856605902202758E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5424181449174985     
 Born           1   2.2482287883601081E-002
 Born           2   4.6498256285447516E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9345907580004837     
 Born           1   2.2482287883600360E-002
 Born           2   4.6498256284814830E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5425118692673787     
 Born           1   2.3382546567310845E-002
 Born           2   4.9856605901182585E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4643461346712967     
 Born           1   2.2482287883621565E-002
 Born           2   4.6498256284635577E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9345907580036528     
 Born           1   2.2482287883600093E-002
 Born           2   4.6498256290953542E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2736026329789161     
 Born           1   2.2482287883616850E-002
 Born           2   4.6498256285224482E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4702448143399067     
 Born           1   2.3382546567318519E-002
 Born           2   4.9856605899479405E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   65.892070110494927     
 Born           1   1.7969775850823017E-002
 Born           2   2.9042509448847814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.435133156477717     
 Born           1   2.4513306657458361E-002
 Born           2   5.2388278515180273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5080256877235436     
 Born           1   2.3568295711297420E-002
 Born           2   4.8858590590249786E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3117487527645517     
 Born           1   2.3568295711281610E-002
 Born           2   4.8858590594473472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0223022672280404     
 Born           1   2.3568295711296219E-002
 Born           2   4.8858590595459940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5142766563681200     
 Born           1   2.4513306657472349E-002
 Born           2   5.2388278511752751E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6184283707401392     
 Born           1   2.3568295711284125E-002
 Born           2   4.8858590591733361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0223022672246969     
 Born           1   2.3568295711277710E-002
 Born           2   4.8858590593426783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6185280827057418     
 Born           1   2.4513306657465990E-002
 Born           2   5.2388278512137344E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5080256877236262     
 Born           1   2.3568295711293138E-002
 Born           2   4.8858590596919045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0223022672280195     
 Born           1   2.3568295711274865E-002
 Born           2   4.8858590599006839E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3117487527635761     
 Born           1   2.3568295711296965E-002
 Born           2   4.8858590595715913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5142766563679253     
 Born           1   2.4513306657463839E-002
 Born           2   5.2388278508075652E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.66286575305577     
 Born           1   1.7969775850823017E-002
 Born           2   2.9042509448847814E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.435133156477717     
 Born           1   2.4513306657458361E-002
 Born           2   5.2388278515180273E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5080256877235436     
 Born           1   2.3568295711297420E-002
 Born           2   4.8858590590249786E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3117487527645517     
 Born           1   2.3568295711281610E-002
 Born           2   4.8858590594473472E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0223022672280404     
 Born           1   2.3568295711296219E-002
 Born           2   4.8858590595459940E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5142766563681200     
 Born           1   2.4513306657472349E-002
 Born           2   5.2388278511752751E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6184283707401392     
 Born           1   2.3568295711284125E-002
 Born           2   4.8858590591733361E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0223022672246969     
 Born           1   2.3568295711277710E-002
 Born           2   4.8858590593426783E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6185280827057418     
 Born           1   2.4513306657465990E-002
 Born           2   5.2388278512137344E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5080256877236262     
 Born           1   2.3568295711293138E-002
 Born           2   4.8858590596919045E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0223022672280195     
 Born           1   2.3568295711274865E-002
 Born           2   4.8858590599006839E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3117487527635761     
 Born           1   2.3568295711296965E-002
 Born           2   4.8858590595715913E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5142766563679253     
 Born           1   2.4513306657463839E-002
 Born           2   5.2388278508075652E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   70.760955823936087     
 Born           1   1.8417033758657317E-002
 Born           2   2.9803819978679726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.311487490001637     
 Born           1   2.5171223975261788E-002
 Born           2   5.3857308897159793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5342433170906427     
 Born           1   2.4200218025563960E-002
 Born           2   5.0228249656230789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3346386618924588     
 Born           1   2.4200218025550075E-002
 Born           2   5.0228249654524885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0749418148500487     
 Born           1   2.4200218025569428E-002
 Born           2   5.0228249651992412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5406985068235188     
 Born           1   2.5171223975253777E-002
 Born           2   5.3857308895591840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6640447631341040     
 Born           1   2.4200218025547438E-002
 Born           2   5.0228249659295266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0749418148466168     
 Born           1   2.4200218025546442E-002
 Born           2   5.0228249656511346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6641479377158181     
 Born           1   2.5171223975256628E-002
 Born           2   5.3857308892362504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5342433170907279     
 Born           1   2.4200218025572769E-002
 Born           2   5.0228249656711876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0749418148500318     
 Born           1   2.4200218025547195E-002
 Born           2   5.0228249653040944E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3346386618914470     
 Born           1   2.4200218025563117E-002
 Born           2   5.0228249661561370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5406985068233188     
 Born           1   2.5171223975266343E-002
 Born           2   5.3857308895113490E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.19997905850437     
 Born           1   1.8417033758657317E-002
 Born           2   2.9803819978679726E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.311487490001637     
 Born           1   2.5171223975261788E-002
 Born           2   5.3857308897159793E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5342433170906427     
 Born           1   2.4200218025563960E-002
 Born           2   5.0228249656230789E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3346386618924588     
 Born           1   2.4200218025550075E-002
 Born           2   5.0228249654524885E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0749418148500487     
 Born           1   2.4200218025569428E-002
 Born           2   5.0228249651992412E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5406985068235188     
 Born           1   2.5171223975253777E-002
 Born           2   5.3857308895591840E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6640447631341040     
 Born           1   2.4200218025547438E-002
 Born           2   5.0228249659295266E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0749418148466168     
 Born           1   2.4200218025546442E-002
 Born           2   5.0228249656511346E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6641479377158181     
 Born           1   2.5171223975256628E-002
 Born           2   5.3857308892362504E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5342433170907279     
 Born           1   2.4200218025572769E-002
 Born           2   5.0228249656711876E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0749418148500318     
 Born           1   2.4200218025547195E-002
 Born           2   5.0228249653040944E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3346386618914470     
 Born           1   2.4200218025563117E-002
 Born           2   5.0228249661561370E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5406985068233188     
 Born           1   2.5171223975266343E-002
 Born           2   5.3857308895113490E-005
 end RHOVAL
10.11.2023 12:16:55:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:16:55:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71257652
          p =  0.74927645
          d =  9.54764617
          ns   9.54764617
          -------------------
          TOT 11.00615296
   ==========================
      2   s =  0.70966701
          p =  0.70579781
          d =  9.54059818
          ns   9.54059818
          -------------------
          TOT 10.95246014
   ==========================
      3   s =  0.70965932
          p =  0.70579293
          d =  9.54059789
          ns   9.54059789
          -------------------
          TOT 10.95244768
   ==========================
      4   s =  0.70965932
          p =  0.70579293
          d =  9.54059789
          ns   9.54059789
          -------------------
          TOT 10.95244768
   ==========================
      5   s =  0.70965932
          p =  0.70579293
          d =  9.54059789
          ns   9.54059789
          -------------------
          TOT 10.95244768
   ==========================
      6   s =  0.70966701
          p =  0.70579781
          d =  9.54059818
          ns   9.54059818
          -------------------
          TOT 10.95246014
   ==========================
      7   s =  0.70965932
          p =  0.70579293
          d =  9.54059789
          ns   9.54059789
          -------------------
          TOT 10.95244768
   ==========================
      8   s =  0.70965932
          p =  0.70579293
          d =  9.54059789
          ns   9.54059789
          -------------------
          TOT 10.95244768
   ==========================
      9   s =  0.70966701
          p =  0.70579781
          d =  9.54059818
          ns   9.54059818
          -------------------
          TOT 10.95246014
   ==========================
     10   s =  0.70965932
          p =  0.70579293
          d =  9.54059789
          ns   9.54059789
          -------------------
          TOT 10.95244768
   ==========================
     11   s =  0.70965932
          p =  0.70579293
          d =  9.54059789
          ns   9.54059789
          -------------------
          TOT 10.95244768
   ==========================
     12   s =  0.70965932
          p =  0.70579293
          d =  9.54059789
          ns   9.54059789
          -------------------
          TOT 10.95244768
   ==========================
     13   s =  0.70966701
          p =  0.70579781
          d =  9.54059818
          ns   9.54059818
          -------------------
          TOT 10.95246014

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

10.11.2023 12:16:55:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:16:55:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:16:55:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:55:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.006153
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =     0.006153

  Atom    2 charge in wigner seitz cell =   28.952460
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.047540

  Atom    3 charge in wigner seitz cell =   28.952448
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.047552

  Atom    4 charge in wigner seitz cell =   28.952448
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.047552

  Atom    5 charge in wigner seitz cell =   28.952448
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.047552

  Atom    6 charge in wigner seitz cell =   28.952460
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.047540

  Atom    7 charge in wigner seitz cell =   28.952448
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.047552

  Atom    8 charge in wigner seitz cell =   28.952448
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.047552

  Atom    9 charge in wigner seitz cell =   28.952460
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.047540

  Atom   10 charge in wigner seitz cell =   28.952448
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.047552

  Atom   11 charge in wigner seitz cell =   28.952448
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.047552

  Atom   12 charge in wigner seitz cell =   28.952448
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.047552

  Atom   13 charge in wigner seitz cell =   28.952460
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.047540

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:16:55:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:55:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:55:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:55:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:16:55:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:55:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:55:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:55:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:16:56:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:56:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:56:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:56:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:56:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:56:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  3.1039D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.1810D-02
      rms-error for atom  2 :v+ + v- =  2.9078D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  1.1982D-02
      rms-error for atom  3 :v+ + v- =  2.9072D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  1.1984D-02
      rms-error for atom  4 :v+ + v- =  2.9072D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  1.1984D-02
      rms-error for atom  5 :v+ + v- =  2.9072D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  1.1984D-02
      rms-error for atom  6 :v+ + v- =  2.9078D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  1.1982D-02
      rms-error for atom  7 :v+ + v- =  2.9072D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  1.1984D-02
      rms-error for atom  8 :v+ + v- =  2.9072D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  1.1984D-02
      rms-error for atom  9 :v+ + v- =  2.9078D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  1.1982D-02
      rms-error for atom 10 :v+ + v- =  2.9072D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  1.1984D-02
      rms-error for atom 11 :v+ + v- =  2.9072D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  1.1984D-02
      rms-error for atom 12 :v+ + v- =  2.9072D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  1.1984D-02
      rms-error for atom 13 :v+ + v- =  2.9078D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  1.1982D-02
      ITERATION   1 average rms-error : v+ + v- =  1.2322D-02
10.11.2023 12:16:56:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:56:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   3.1739087813817926E-015
 cutting pot. ispin           1 iatom           1 ilm           3 rms   4.0851490420774045E-018
 cutting pot. ispin           1 iatom           1 ilm           4 rms   4.4269274267271108E-015
 cutting pot. ispin           1 iatom           1 ilm           5 rms   8.4605901887182395E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   1.9685563230591722E-017
 cutting pot. ispin           1 iatom           1 ilm           7 rms   1.1095775360466885E-007
 cutting pot. ispin           1 iatom           1 ilm           8 rms   5.3082535025935844E-018
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.5095507474805189E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   2.8332674756546022E-016
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.7965824975978298E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   2.2826297775433639E-016
 cutting pot. ispin           1 iatom           1 ilm          13 rms   7.1877749861230395E-018
 cutting pot. ispin           1 iatom           1 ilm          14 rms   5.2359080290955533E-016
 cutting pot. ispin           1 iatom           1 ilm          15 rms   1.6025523397940965E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   5.2017864223859038E-016
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.9423186962178745E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   2.8713398567192693E-018
 cutting pot. ispin           1 iatom           1 ilm          19 rms   9.7647005399939343E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   2.1921785296487454E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   1.8504400185781334E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.2819696806985998E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   5.6832701210119489E-018
 cutting pot. ispin           1 iatom           2 ilm           3 rms   3.2485313606366533E-018
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.5066757649123456E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   2.9619930863716063E-018
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.2170455674335893E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   7.9732807671740461E-018
 cutting pot. ispin           1 iatom           2 ilm           9 rms   6.6001803633494088E-016
 cutting pot. ispin           1 iatom           2 ilm          10 rms   3.1906769685313544E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   7.6003654906237186E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.6376051738055048E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   6.3282966740288924E-018
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.6376051738043204E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.6612855559581972E-017
 cutting pot. ispin           1 iatom           2 ilm          16 rms   3.1906769685404498E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.9259076621061941E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   7.7571708828212523E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.5416660384516892E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   2.0124368541704118E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   3.2164800925512706E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   2.0022831666771211E-016
 cutting pot. ispin           1 iatom           2 ilm          24 rms   2.6722981840882367E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms   1.0398999810948226E-015
 cutting pot. ispin           1 iatom           3 ilm           5 rms   3.2078934986078321E-016
 cutting pot. ispin           1 iatom           3 ilm           6 rms   1.3646822400806939E-016
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1087803698050747E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.5060280722402508E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.3838195261130179E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   6.7165192284700857E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   1.1758224940676686E-016
 cutting pot. ispin           1 iatom           3 ilm          12 rms   9.6998569645297442E-017
 cutting pot. ispin           1 iatom           3 ilm          13 rms   3.7616680353250094E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   2.9922662376794451E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.0406101607347345E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   3.8018601033738917E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   1.5177790886771407E-017
 cutting pot. ispin           1 iatom           3 ilm          18 rms   5.6222107757013737E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   5.8502909873213987E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   1.2793035704371091E-017
 cutting pot. ispin           1 iatom           3 ilm          22 rms   5.4508201779510087E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.4926901891146861E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.4423467604358047E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   3.4207462526283068E-015
 cutting pot. ispin           1 iatom           4 ilm           5 rms   8.8477710136223462E-018
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.5060280718214164E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1087803698004836E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   1.4197526375700411E-015
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.3838195261228874E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   3.8018601033734244E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   3.8429818053286019E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   2.9922662376776610E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   3.7616680353268683E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   3.8905175614891030E-016
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.0406101607426714E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   3.8984019704451034E-016
 cutting pot. ispin           1 iatom           4 ilm          17 rms   5.3956774190907431E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.4423467604314979E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   5.0969113466780791E-018
 cutting pot. ispin           1 iatom           4 ilm          20 rms   5.4508201788500643E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   5.5556231104630571E-017
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.4926901891170900E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   1.4772541797232413E-016
 cutting pot. ispin           1 iatom           5 ilm           2 rms   1.0920296515763673E-015
 cutting pot. ispin           1 iatom           5 ilm           5 rms   2.3437537084635838E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.4346792882523085E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1087803698052016E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.5060280722402465E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.3838195261128705E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   7.5990436769056460E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   1.1982038934881489E-016
 cutting pot. ispin           1 iatom           5 ilm          12 rms   1.1523832887779185E-016
 cutting pot. ispin           1 iatom           5 ilm          13 rms   3.7616680353250772E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   2.9922662376792364E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.0406101607345968E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   3.8018601033738472E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   1.5294450131553040E-017
 cutting pot. ispin           1 iatom           5 ilm          18 rms   5.7403759322767949E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   4.9380345900649349E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   1.3518099649031872E-017
 cutting pot. ispin           1 iatom           5 ilm          22 rms   5.4508201779509755E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.4926901891146446E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.4423467604358030E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   2.6374504514093144E-017
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.5066757649130791E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   1.4748218477634056E-017
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.2170455674325344E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   2.9407234522133102E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   3.2366372086621407E-017
 cutting pot. ispin           1 iatom           6 ilm          10 rms   3.1906769685313078E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   9.2665946817314352E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.6376051738042705E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   6.5637424858162417E-018
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.6376051738028523E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   1.1909456645282875E-017
 cutting pot. ispin           1 iatom           6 ilm          16 rms   3.1906769685369836E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.5603338796096063E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   6.6430848283617760E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.5416660384512634E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   1.8666070812122254E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   3.0245005544595150E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   5.4825660786546745E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   4.0272840361609874E-018
 cutting pot. ispin           1 iatom           7 ilm           4 rms   3.3437286983657928E-015
 cutting pot. ispin           1 iatom           7 ilm           5 rms   4.9009038410383625E-018
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.5060280718213498E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1087803698006094E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   1.4310527229695004E-015
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.3838195261230685E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   3.8018601033733827E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   5.7285157948587260E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   2.9922662376775347E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   3.7616680353268298E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   3.9571058509195901E-016
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.0406101607427641E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   3.8450443501693899E-016
 cutting pot. ispin           1 iatom           7 ilm          17 rms   7.8503875592588785E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.4423467604314882E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   5.7607277753680515E-018
 cutting pot. ispin           1 iatom           7 ilm          20 rms   5.4508201788499356E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   5.5550821501706605E-017
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.4926901891171285E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   1.4745840308344278E-016
 cutting pot. ispin           1 iatom           8 ilm           4 rms   1.9120892931194684E-015
 cutting pot. ispin           1 iatom           8 ilm           5 rms   1.2745502244432253E-016
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.5060280718220664E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1087803698049619E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   6.2357716431465134E-016
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.3838195261167703E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   3.8018601033733431E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   3.7193834233395153E-017
 cutting pot. ispin           1 iatom           8 ilm          12 rms   2.9922662376791751E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   3.7616680353241242E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   1.7836596815050805E-016
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.0406101607415899E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   2.0322827317786740E-016
 cutting pot. ispin           1 iatom           8 ilm          17 rms   6.8114700253847785E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.4423467604319696E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   1.4808712871360494E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   5.4508201788465414E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   2.3578452370432860E-017
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.4926901891160009E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   6.3359884075110722E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   6.3689812047039998E-018
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.5066757649130563E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   3.5700874469268133E-018
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.2170455674347375E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   2.7542757988615317E-018
 cutting pot. ispin           1 iatom           9 ilm           9 rms   2.7416863629793743E-017
 cutting pot. ispin           1 iatom           9 ilm          10 rms   3.1906769685324782E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   5.1415395157431060E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.6376051738056718E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   4.0247830979320895E-018
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.6376051738037560E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   1.4608769773597344E-017
 cutting pot. ispin           1 iatom           9 ilm          16 rms   3.1906769685370498E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.9808622990104919E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   5.7368798447623593E-018
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.5416660384517180E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   3.3034464854415282E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   3.2367424554855505E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   1.5038166520782980E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   5.9658309066892725E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   2.4021139768610692E-015
 cutting pot. ispin           1 iatom          10 ilm           5 rms   2.3207138902301080E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   8.0593130844897356E-016
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1087803697980708E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.5060280722425439E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.3838195261254451E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   2.5020503684777541E-016
 cutting pot. ispin           1 iatom          10 ilm          11 rms   8.3058376191892909E-017
 cutting pot. ispin           1 iatom          10 ilm          12 rms   1.9870374298716472E-016
 cutting pot. ispin           1 iatom          10 ilm          13 rms   3.7616680353290324E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   2.9922662376780568E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.0406101607404590E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   3.8018601033729024E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   1.7832618671576547E-017
 cutting pot. ispin           1 iatom          10 ilm          18 rms   6.8792568049428455E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   4.5976950790392464E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   2.4913082281665298E-017
 cutting pot. ispin           1 iatom          10 ilm          22 rms   5.4508201779529507E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.4926901891179945E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.4423467604360470E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   1.9160705881943994E-015
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.2278907646327975E-016
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.5060280718220377E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1087803698049343E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   6.8123999043261773E-016
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.3838195261167866E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   3.8018601033732450E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   4.0529197389099535E-017
 cutting pot. ispin           1 iatom          11 ilm          12 rms   2.9922662376789729E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   3.7616680353241540E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   1.6704651734463711E-016
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.0406101607415823E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   1.8500086681712844E-016
 cutting pot. ispin           1 iatom          11 ilm          17 rms   9.9321487749251344E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.4423467604319658E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   1.4571577801287200E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   5.4508201788464831E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   2.6537725053064142E-017
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.4926901891160042E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   6.8758179101464295E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   2.5061291804514987E-015
 cutting pot. ispin           1 iatom          12 ilm           5 rms   1.8306892322972822E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   8.0568530848883778E-016
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1087803697983993E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.5060280722425320E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.3838195261251209E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   2.4393788787235414E-016
 cutting pot. ispin           1 iatom          12 ilm          11 rms   8.2301193355376445E-017
 cutting pot. ispin           1 iatom          12 ilm          12 rms   2.0921118603980684E-016
 cutting pot. ispin           1 iatom          12 ilm          13 rms   3.7616680353290719E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   2.9922662376779315E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.0406101607404542E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   3.8018601033728454E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   1.7434601814714856E-017
 cutting pot. ispin           1 iatom          12 ilm          18 rms   6.7166482066670010E-017
 cutting pot. ispin           1 iatom          12 ilm          19 rms   4.2857908606595579E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   2.5456007015822506E-017
 cutting pot. ispin           1 iatom          12 ilm          22 rms   5.4508201779527583E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.4926901891179140E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.4423467604360391E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   7.2234233371810025E-018
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.5066757649147021E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   3.1391658273108790E-018
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.2170455674318394E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   2.1113065538874714E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   7.2030896893747728E-016
 cutting pot. ispin           1 iatom          13 ilm          10 rms   3.1906769685339191E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   6.4957954638738610E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.6376051738043843E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   4.7470134258988838E-018
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.6376051738028561E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   9.4716052959884509E-019
 cutting pot. ispin           1 iatom          13 ilm          16 rms   3.1906769685350424E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.6028383628949092E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   2.9331631310094426E-018
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.5416660384513266E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   3.3001180586026886E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   1.6807059472773596E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   2.7148997671503223E-016
 cutting pot. ispin           1 iatom          13 ilm          24 rms   5.4269746349636776E-018
10.11.2023 12:16:56:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:56:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:56:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:56:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.66017842 p =  -428.77877764

       valence  contribution :  s =    -0.29154345 p =    -0.20827483
                                d =    -1.85354160
                                ns      0.00106042
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.79125552
                                   band energy per atom :   -2.3522994543

     coulomb  contribution :   0   1423.48495846  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00000118
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.48495727

     ex.-cor. contribution :   0   -130.09381940  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00168346
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09213594

     eff. pot. contribution     :  -2704.06788725
     total double counting contribution                 :  -1410.67506592

   Total contribution of atom  1 = -3309.46632143
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.62593205 p =  -428.70930602

       valence  contribution :  s =    -0.27754223 p =    -0.19111684
                                d =    -1.79481829
                                ns      0.00121277
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.59750266
                                   band energy per atom :   -2.2622645856

     coulomb  contribution :   0   1422.77674617  1     -0.00010353
                               2      0.00000397  3     -0.00000121
                               4      0.00000046
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.77664587

     ex.-cor. contribution :   0   -130.05677710  1     -0.00007212
                               2     -0.00000551  3     -0.00000080
                               4      0.00178765
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05506789

     eff. pot. contribution     :  -2703.53943465
     total double counting contribution                 :  -1410.81785667

   Total contribution of atom  2 = -3309.41535932
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.62594093 p =  -428.70932439

       valence  contribution :  s =    -0.27753750 p =    -0.19111962
                                d =    -1.79483128
                                ns      0.00121265
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.59754107
                                   band energy per atom :   -2.2622757460

     coulomb  contribution :   0   1422.77653814  1     -0.00010351
                               2      0.00000397  3     -0.00000121
                               4      0.00000047
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.77643786

     ex.-cor. contribution :   0   -130.05676907  1     -0.00007208
                               2     -0.00000551  3     -0.00000080
                               4      0.00178745
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05506000

     eff. pot. contribution     :  -2703.53918061
     total double counting contribution                 :  -1410.81780275

   Total contribution of atom  3 = -3309.41534382
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.62594093 p =  -428.70932439

       valence  contribution :  s =    -0.27753750 p =    -0.19111962
                                d =    -1.79483128
                                ns      0.00121265
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.59754107
                                   band energy per atom :   -2.2622757460

     coulomb  contribution :   0   1422.77653814  1     -0.00010351
                               2      0.00000397  3     -0.00000121
                               4      0.00000047
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.77643786

     ex.-cor. contribution :   0   -130.05676907  1     -0.00007208
                               2     -0.00000551  3     -0.00000080
                               4      0.00178745
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05506000

     eff. pot. contribution     :  -2703.53918061
     total double counting contribution                 :  -1410.81780275

   Total contribution of atom  4 = -3309.41534382
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.62594093 p =  -428.70932439

       valence  contribution :  s =    -0.27753750 p =    -0.19111962
                                d =    -1.79483128
                                ns      0.00121265
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.59754107
                                   band energy per atom :   -2.2622757460

     coulomb  contribution :   0   1422.77653814  1     -0.00010351
                               2      0.00000397  3     -0.00000121
                               4      0.00000047
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.77643786

     ex.-cor. contribution :   0   -130.05676907  1     -0.00007208
                               2     -0.00000551  3     -0.00000080
                               4      0.00178745
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05506000

     eff. pot. contribution     :  -2703.53918061
     total double counting contribution                 :  -1410.81780275

   Total contribution of atom  5 = -3309.41534382
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.62593205 p =  -428.70930602

       valence  contribution :  s =    -0.27754223 p =    -0.19111684
                                d =    -1.79481829
                                ns      0.00121277
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.59750266
                                   band energy per atom :   -2.2622645856

     coulomb  contribution :   0   1422.77674617  1     -0.00010353
                               2      0.00000397  3     -0.00000121
                               4      0.00000046
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.77664587

     ex.-cor. contribution :   0   -130.05677710  1     -0.00007212
                               2     -0.00000551  3     -0.00000080
                               4      0.00178765
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05506789

     eff. pot. contribution     :  -2703.53943465
     total double counting contribution                 :  -1410.81785667

   Total contribution of atom  6 = -3309.41535932
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.62594093 p =  -428.70932439

       valence  contribution :  s =    -0.27753750 p =    -0.19111962
                                d =    -1.79483128
                                ns      0.00121265
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.59754107
                                   band energy per atom :   -2.2622757460

     coulomb  contribution :   0   1422.77653814  1     -0.00010351
                               2      0.00000397  3     -0.00000121
                               4      0.00000047
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.77643786

     ex.-cor. contribution :   0   -130.05676907  1     -0.00007208
                               2     -0.00000551  3     -0.00000080
                               4      0.00178745
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05506000

     eff. pot. contribution     :  -2703.53918061
     total double counting contribution                 :  -1410.81780275

   Total contribution of atom  7 = -3309.41534382
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.62594093 p =  -428.70932439

       valence  contribution :  s =    -0.27753750 p =    -0.19111962
                                d =    -1.79483128
                                ns      0.00121265
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.59754107
                                   band energy per atom :   -2.2622757460

     coulomb  contribution :   0   1422.77653814  1     -0.00010351
                               2      0.00000397  3     -0.00000121
                               4      0.00000047
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.77643786

     ex.-cor. contribution :   0   -130.05676907  1     -0.00007208
                               2     -0.00000551  3     -0.00000080
                               4      0.00178745
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05506000

     eff. pot. contribution     :  -2703.53918061
     total double counting contribution                 :  -1410.81780275

   Total contribution of atom  8 = -3309.41534382
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.62593205 p =  -428.70930602

       valence  contribution :  s =    -0.27754223 p =    -0.19111684
                                d =    -1.79481829
                                ns      0.00121277
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.59750266
                                   band energy per atom :   -2.2622645856

     coulomb  contribution :   0   1422.77674617  1     -0.00010353
                               2      0.00000397  3     -0.00000121
                               4      0.00000046
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.77664587

     ex.-cor. contribution :   0   -130.05677710  1     -0.00007212
                               2     -0.00000551  3     -0.00000080
                               4      0.00178765
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05506789

     eff. pot. contribution     :  -2703.53943465
     total double counting contribution                 :  -1410.81785667

   Total contribution of atom  9 = -3309.41535932
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.62594093 p =  -428.70932439

       valence  contribution :  s =    -0.27753750 p =    -0.19111962
                                d =    -1.79483128
                                ns      0.00121265
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.59754107
                                   band energy per atom :   -2.2622757460

     coulomb  contribution :   0   1422.77653814  1     -0.00010351
                               2      0.00000397  3     -0.00000121
                               4      0.00000047
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.77643786

     ex.-cor. contribution :   0   -130.05676907  1     -0.00007208
                               2     -0.00000551  3     -0.00000080
                               4      0.00178745
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05506000

     eff. pot. contribution     :  -2703.53918061
     total double counting contribution                 :  -1410.81780275

   Total contribution of atom 10 = -3309.41534382
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.62594093 p =  -428.70932439

       valence  contribution :  s =    -0.27753750 p =    -0.19111962
                                d =    -1.79483128
                                ns      0.00121265
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.59754107
                                   band energy per atom :   -2.2622757460

     coulomb  contribution :   0   1422.77653814  1     -0.00010351
                               2      0.00000397  3     -0.00000121
                               4      0.00000047
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.77643786

     ex.-cor. contribution :   0   -130.05676907  1     -0.00007208
                               2     -0.00000551  3     -0.00000080
                               4      0.00178745
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05506000

     eff. pot. contribution     :  -2703.53918061
     total double counting contribution                 :  -1410.81780275

   Total contribution of atom 11 = -3309.41534382
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.62594093 p =  -428.70932439

       valence  contribution :  s =    -0.27753750 p =    -0.19111962
                                d =    -1.79483128
                                ns      0.00121265
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.59754107
                                   band energy per atom :   -2.2622757460

     coulomb  contribution :   0   1422.77653814  1     -0.00010351
                               2      0.00000397  3     -0.00000121
                               4      0.00000047
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.77643786

     ex.-cor. contribution :   0   -130.05676907  1     -0.00007208
                               2     -0.00000551  3     -0.00000080
                               4      0.00178745
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05506000

     eff. pot. contribution     :  -2703.53918061
     total double counting contribution                 :  -1410.81780275

   Total contribution of atom 12 = -3309.41534382
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.62593205 p =  -428.70930602

       valence  contribution :  s =    -0.27754223 p =    -0.19111684
                                d =    -1.79481829
                                ns      0.00121277
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.59750266
                                   band energy per atom :   -2.2622645856

     coulomb  contribution :   0   1422.77674617  1     -0.00010353
                               2      0.00000397  3     -0.00000121
                               4      0.00000046
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.77664587

     ex.-cor. contribution :   0   -130.05677710  1     -0.00007212
                               2     -0.00000551  3     -0.00000080
                               4      0.00178765
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05506789

     eff. pot. contribution     :  -2703.53943465
     total double counting contribution                 :  -1410.81785667

   Total contribution of atom 13 = -3309.41535932
                                   sum of band energies :  -29.4995637647
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.45050926
                                eV  :  -585354.85713894
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:16:56:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            2
10.11.2023 12:16:56:  >>>>>>>>>>>>>>>>>>>>>  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   1062.0758948547661     
 Born           1   1.6301938086491503E-002
 Born           2   1.9027177142628517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2754282613646373     
 Born           1   2.0803548402863099E-002
 Born           2   3.1629994661553986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7580821335213570     
 Born           1   2.0097426773934352E-002
 Born           2   2.9656518762563605E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7579743587527914     
 Born           1   2.0097426773930654E-002
 Born           2   2.9656518750723040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5149710568663535     
 Born           1   2.0097426773935112E-002
 Born           2   2.9656518763323506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7580550260967640     
 Born           1   2.0803548402876067E-002
 Born           2   3.1629994639167624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5160293901595496     
 Born           1   2.0097426773922063E-002
 Born           2   2.9656518764154194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5159216153908837     
 Born           1   2.0097426773948240E-002
 Born           2   2.9656518748669734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5160293848488404     
 Born           1   2.0803548402891021E-002
 Born           2   3.1629994624438419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7580821335213721     
 Born           1   2.0097426773949666E-002
 Born           2   2.9656518741100651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5149710568663419     
 Born           1   2.0097426773901753E-002
 Born           2   2.9656518764229770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7579743587530299     
 Born           1   2.0097426773943491E-002
 Born           2   2.9656518764267344E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7580550260967387     
 Born           1   2.0803548402858127E-002
 Born           2   3.1629994642975850E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.0024819286737     
 Born           1   1.6301938086491503E-002
 Born           2   1.9027177142628517E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6830712664198417     
 Born           1   2.0803548402863099E-002
 Born           2   3.1629994661553986E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7580821335213570     
 Born           1   2.0097426773934352E-002
 Born           2   2.9656518762563605E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7579743587527914     
 Born           1   2.0097426773930654E-002
 Born           2   2.9656518750723040E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5149710568663535     
 Born           1   2.0097426773935112E-002
 Born           2   2.9656518763323506E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7580550260967640     
 Born           1   2.0803548402876067E-002
 Born           2   3.1629994639167624E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5160293901595496     
 Born           1   2.0097426773922063E-002
 Born           2   2.9656518764154194E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5159216153908837     
 Born           1   2.0097426773948240E-002
 Born           2   2.9656518748669734E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5160293848488404     
 Born           1   2.0803548402891021E-002
 Born           2   3.1629994624438419E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7580821335213721     
 Born           1   2.0097426773949666E-002
 Born           2   2.9656518741100651E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5149710568663419     
 Born           1   2.0097426773901753E-002
 Born           2   2.9656518764229770E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7579743587530299     
 Born           1   2.0097426773943491E-002
 Born           2   2.9656518764267344E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7580550260967387     
 Born           1   2.0803548402858127E-002
 Born           2   3.1629994642975850E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.317213049839168     
 Born           1   1.6149965652841481E-002
 Born           2   1.8818714535986465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2049645591350204     
 Born           1   2.0612057848802729E-002
 Born           2   3.1291587716099070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7515252954901266     
 Born           1   1.9912617689791755E-002
 Born           2   2.9339062797400690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7514176817897114     
 Born           1   1.9912617689793109E-002
 Born           2   2.9339062780849734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5018600199785679     
 Born           1   1.9912617689808287E-002
 Born           2   2.9339062780521052E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7514982690644989     
 Born           1   2.0612057848799090E-002
 Born           2   3.1291587738393784E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5029159561275751     
 Born           1   1.9912617689778655E-002
 Born           2   2.9339062803785991E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5028083424232008     
 Born           1   1.9912617689805730E-002
 Born           2   2.9339062794270812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5029159508381529     
 Born           1   2.0612057848800273E-002
 Born           2   3.1291587728988804E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7515252954901399     
 Born           1   1.9912617689809408E-002
 Born           2   2.9339062784170771E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5018600199785608     
 Born           1   1.9912617689783897E-002
 Born           2   2.9339062795647708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7514176817899521     
 Born           1   1.9912617689785760E-002
 Born           2   2.9339062790773715E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7514982690644776     
 Born           1   2.0612057848820132E-002
 Born           2   3.1291587714797363E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1108.9648444724219     
 Born           1   1.6149965652841481E-002
 Born           2   1.8818714535986465E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6089523631520608     
 Born           1   2.0612057848802729E-002
 Born           2   3.1291587716099070E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7515252954901266     
 Born           1   1.9912617689791755E-002
 Born           2   2.9339062797400690E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7514176817897114     
 Born           1   1.9912617689793109E-002
 Born           2   2.9339062780849734E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5018600199785679     
 Born           1   1.9912617689808287E-002
 Born           2   2.9339062780521052E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7514982690644989     
 Born           1   2.0612057848799090E-002
 Born           2   3.1291587738393784E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5029159561275751     
 Born           1   1.9912617689778655E-002
 Born           2   2.9339062803785991E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5028083424232008     
 Born           1   1.9912617689805730E-002
 Born           2   2.9339062794270812E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5029159508381529     
 Born           1   2.0612057848800273E-002
 Born           2   3.1291587728988804E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7515252954901399     
 Born           1   1.9912617689809408E-002
 Born           2   2.9339062784170771E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5018600199785608     
 Born           1   1.9912617689783897E-002
 Born           2   2.9339062795647708E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7514176817899521     
 Born           1   1.9912617689785760E-002
 Born           2   2.9339062790773715E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7514982690644776     
 Born           1   2.0612057848820132E-002
 Born           2   3.1291587714797363E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.982124232003144     
 Born           1   1.5833950477413747E-002
 Born           2   1.8397237374141444E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0594327064144924     
 Born           1   2.0212275928337048E-002
 Born           2   3.0599076732291456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7384071796012712     
 Born           1   1.9526935440556347E-002
 Born           2   2.8690134115144864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7382998833683967     
 Born           1   1.9526935440538920E-002
 Born           2   2.8690134114843574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4756290484052368     
 Born           1   1.9526935440551348E-002
 Born           2   2.8690134105595760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7383803106915483     
 Born           1   2.0212275928351949E-002
 Born           2   3.0599076744418684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4766801992551040     
 Born           1   1.9526935440549498E-002
 Born           2   2.8690134112331078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4765729030096564     
 Born           1   1.9526935440545838E-002
 Born           2   2.8690134099466111E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4766801940093401     
 Born           1   2.0212275928332833E-002
 Born           2   3.0599076746408405E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7384071796012805     
 Born           1   1.9526935440563522E-002
 Born           2   2.8690134101961057E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4756290484052252     
 Born           1   1.9526935440533466E-002
 Born           2   2.8690134117853509E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7382998833686325     
 Born           1   1.9526935440559418E-002
 Born           2   2.8690134110478248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7383803106915243     
 Born           1   2.0212275928328534E-002
 Born           2   3.0599076758232579E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.3720998843442     
 Born           1   1.5833950477413747E-002
 Born           2   1.8397237374141444E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4559956927320226     
 Born           1   2.0212275928337048E-002
 Born           2   3.0599076732291456E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7384071796012712     
 Born           1   1.9526935440556347E-002
 Born           2   2.8690134115144864E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7382998833683967     
 Born           1   1.9526935440538920E-002
 Born           2   2.8690134114843574E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4756290484052368     
 Born           1   1.9526935440551348E-002
 Born           2   2.8690134105595760E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7383803106915483     
 Born           1   2.0212275928351949E-002
 Born           2   3.0599076744418684E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4766801992551040     
 Born           1   1.9526935440549498E-002
 Born           2   2.8690134112331078E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4765729030096564     
 Born           1   1.9526935440545838E-002
 Born           2   2.8690134099466111E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4766801940093401     
 Born           1   2.0212275928332833E-002
 Born           2   3.0599076746408405E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7384071796012805     
 Born           1   1.9526935440563522E-002
 Born           2   2.8690134101961057E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4756290484052252     
 Born           1   1.9526935440533466E-002
 Born           2   2.8690134117853509E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7382998833686325     
 Born           1   1.9526935440559418E-002
 Born           2   2.8690134110478248E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7383803106915243     
 Born           1   2.0212275928328534E-002
 Born           2   3.0599076758232579E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.774325320794045     
 Born           1   1.5721039984584601E-002
 Born           2   1.8250650569919550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0097525834526984     
 Born           1   2.0069427939207404E-002
 Born           2   3.0358434330453794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7318789001067803     
 Born           1   1.9389093374852472E-002
 Born           2   2.8464581621974053E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7317717173829941     
 Born           1   1.9389093374872612E-002
 Born           2   2.8464581603121970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4625750703799252     
 Born           1   1.9389093374859154E-002
 Born           2   2.8464581614287514E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7318521758591023     
 Born           1   2.0069427939235787E-002
 Born           2   3.0358434307324031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4636238983952676     
 Born           1   1.9389093374849634E-002
 Born           2   2.8464581607811612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4635167156555422     
 Born           1   1.9389093374861804E-002
 Born           2   2.8464581606248423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4636238931779131     
 Born           1   2.0069427939220109E-002
 Born           2   3.0358434314024577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7318789001067931     
 Born           1   1.9389093374876518E-002
 Born           2   2.8464581606586172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4625750703799163     
 Born           1   1.9389093374855847E-002
 Born           2   2.8464581614921796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7317717173832294     
 Born           1   1.9389093374851257E-002
 Born           2   2.8464581620030553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7318521758590832     
 Born           1   2.0069427939214974E-002
 Born           2   3.0358434328001356E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.5459142174909     
 Born           1   1.5721039984584601E-002
 Born           2   1.8250650569919550E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4035218299304768     
 Born           1   2.0069427939207404E-002
 Born           2   3.0358434330453794E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7318789001067803     
 Born           1   1.9389093374852472E-002
 Born           2   2.8464581621974053E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7317717173829941     
 Born           1   1.9389093374872612E-002
 Born           2   2.8464581603121970E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4625750703799252     
 Born           1   1.9389093374859154E-002
 Born           2   2.8464581614287514E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7318521758591023     
 Born           1   2.0069427939235787E-002
 Born           2   3.0358434307324031E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4636238983952676     
 Born           1   1.9389093374849634E-002
 Born           2   2.8464581607811612E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4635167156555422     
 Born           1   1.9389093374861804E-002
 Born           2   2.8464581606248423E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4636238931779131     
 Born           1   2.0069427939220109E-002
 Born           2   3.0358434314024577E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7318789001067931     
 Born           1   1.9389093374876518E-002
 Born           2   2.8464581606586172E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4625750703799163     
 Born           1   1.9389093374855847E-002
 Born           2   2.8464581614921796E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7317717173832294     
 Born           1   1.9389093374851257E-002
 Born           2   2.8464581620030553E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7318521758590832     
 Born           1   2.0069427939214974E-002
 Born           2   3.0358434328001356E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.7318789001067252     
 Born           1   1.5742007783490452E-002
 Born           2   1.8292439510165543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0236105494425578     
 Born           1   2.0096908159110118E-002
 Born           2   3.0431760042235237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7237392234778972     
 Born           1   1.9415403301698966E-002
 Born           2   2.8532788561173432E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7236320574157147     
 Born           1   1.9415403301683058E-002
 Born           2   2.8532788550888693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4462988490595370     
 Born           1   1.9415403301679086E-002
 Born           2   2.8532788550002836E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7237128759509988     
 Born           1   2.0096908159118982E-002
 Born           2   3.0431760029032592E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4473449384675448     
 Born           1   1.9415403301690167E-002
 Born           2   2.8532788561924208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4472377723894656     
 Born           1   1.9415403301689116E-002
 Born           2   2.8532788545751225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4473449333027979     
 Born           1   2.0096908159112501E-002
 Born           2   3.0431760035646172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7237392234779105     
 Born           1   1.9415403301700475E-002
 Born           2   2.8532788550543314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4462988490595290     
 Born           1   1.9415403301683860E-002
 Born           2   2.8532788562721957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7236320574159500     
 Born           1   1.9415403301696735E-002
 Born           2   2.8532788566374248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7237128759509708     
 Born           1   2.0096908159124901E-002
 Born           2   3.0431760016502105E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.7736181382372     
 Born           1   1.5742007783490452E-002
 Born           2   1.8292439510165543E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4167848113570374     
 Born           1   2.0096908159110118E-002
 Born           2   3.0431760042235237E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7237392234778972     
 Born           1   1.9415403301698966E-002
 Born           2   2.8532788561173432E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7236320574157147     
 Born           1   1.9415403301683058E-002
 Born           2   2.8532788550888693E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4462988490595370     
 Born           1   1.9415403301679086E-002
 Born           2   2.8532788550002836E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7237128759509988     
 Born           1   2.0096908159118982E-002
 Born           2   3.0431760029032592E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4473449384675448     
 Born           1   1.9415403301690167E-002
 Born           2   2.8532788561924208E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4472377723894656     
 Born           1   1.9415403301689116E-002
 Born           2   2.8532788545751225E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4473449333027979     
 Born           1   2.0096908159112501E-002
 Born           2   3.0431760035646172E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7237392234779105     
 Born           1   1.9415403301700475E-002
 Born           2   2.8532788550543314E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4462988490595290     
 Born           1   1.9415403301683860E-002
 Born           2   2.8532788562721957E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7236320574159500     
 Born           1   1.9415403301696735E-002
 Born           2   2.8532788566374248E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7237128759509708     
 Born           1   2.0096908159124901E-002
 Born           2   3.0431760016502105E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.9114849754271539     
 Born           1   1.5780663606548371E-002
 Born           2   1.8368855806753844E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0489469585669893     
 Born           1   2.0147535612634337E-002
 Born           2   3.0565748659006313E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7092680057630494     
 Born           1   1.9463883165447379E-002
 Born           2   2.8657434017823539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7091608712232147     
 Born           1   1.9463883165472189E-002
 Born           2   2.8657433998987641E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4173619847209178     
 Born           1   1.9463883165475534E-002
 Born           2   2.8657434007666171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7092423264892735     
 Born           1   2.0147535612610758E-002
 Born           2   3.0565748667079567E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4184032027205253     
 Born           1   1.9463883165444038E-002
 Born           2   2.8657434017509019E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4182960681648940     
 Born           1   1.9463883165464522E-002
 Born           2   2.8657434006325772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4184031976490736     
 Born           1   2.0147535612597706E-002
 Born           2   3.0565748672924968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7092680057630640     
 Born           1   1.9463883165488530E-002
 Born           2   2.8657433995664879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4173619847209054     
 Born           1   1.9463883165458357E-002
 Born           2   2.8657434007382255E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7091608712234470     
 Born           1   1.9463883165463713E-002
 Born           2   2.8657434022055983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7092423264892540     
 Born           1   2.0147535612630628E-002
 Born           2   3.0565748665131208E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.8599718296327     
 Born           1   1.5780663606548371E-002
 Born           2   1.8368855806753844E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4410526402854140     
 Born           1   2.0147535612634337E-002
 Born           2   3.0565748659006313E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7092680057630494     
 Born           1   1.9463883165447379E-002
 Born           2   2.8657434017823539E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7091608712232147     
 Born           1   1.9463883165472189E-002
 Born           2   2.8657433998987641E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4173619847209178     
 Born           1   1.9463883165475534E-002
 Born           2   2.8657434007666171E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7092423264892735     
 Born           1   2.0147535612610758E-002
 Born           2   3.0565748667079567E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4184032027205253     
 Born           1   1.9463883165444038E-002
 Born           2   2.8657434017509019E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4182960681648940     
 Born           1   1.9463883165464522E-002
 Born           2   2.8657434006325772E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4184031976490736     
 Born           1   2.0147535612597706E-002
 Born           2   3.0565748672924968E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7092680057630640     
 Born           1   1.9463883165488530E-002
 Born           2   2.8657433995664879E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4173619847209054     
 Born           1   1.9463883165458357E-002
 Born           2   2.8657434007382255E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7091608712234470     
 Born           1   1.9463883165463713E-002
 Born           2   2.8657434022055983E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7092423264892540     
 Born           1   2.0147535612630628E-002
 Born           2   3.0565748665131208E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.7427446560426967     
 Born           1   1.5838624041255835E-002
 Born           2   1.8482053519196982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0864689157246969     
 Born           1   2.0223369704979059E-002
 Born           2   3.0764014008197677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6887521801865537     
 Born           1   1.9536519137812885E-002
 Born           2   2.8841897115174781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6886450944770530     
 Born           1   1.9536519137796939E-002
 Born           2   2.8841897132007504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3763382381154807     
 Born           1   1.9536519137814134E-002
 Born           2   2.8841897124418085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6887274450272165     
 Born           1   2.0223369704959551E-002
 Born           2   3.0764014010398065E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3773725443813056     
 Born           1   1.9536519137809481E-002
 Born           2   2.8841897113408371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3772654586561330     
 Born           1   1.9536519137816819E-002
 Born           2   2.8841897136343998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3773725394415415     
 Born           1   2.0223369704986439E-002
 Born           2   3.0764013993160958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6887521801865613     
 Born           1   1.9536519137827453E-002
 Born           2   2.8841897138632609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3763382381154701     
 Born           1   1.9536519137801897E-002
 Born           2   2.8841897123532882E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6886450944772826     
 Born           1   1.9536519137822343E-002
 Born           2   2.8841897100443475E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6887274450271974     
 Born           1   2.0223369704979455E-002
 Born           2   3.0764013994842779E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.9283693110915     
 Born           1   1.5838624041255835E-002
 Born           2   1.8482053519196982E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4770340808573028     
 Born           1   2.0223369704979059E-002
 Born           2   3.0764014008197677E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6887521801865537     
 Born           1   1.9536519137812885E-002
 Born           2   2.8841897115174781E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6886450944770530     
 Born           1   1.9536519137796939E-002
 Born           2   2.8841897132007504E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3763382381154807     
 Born           1   1.9536519137814134E-002
 Born           2   2.8841897124418085E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6887274450272165     
 Born           1   2.0223369704959551E-002
 Born           2   3.0764014010398065E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3773725443813056     
 Born           1   1.9536519137809481E-002
 Born           2   2.8841897113408371E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3772654586561330     
 Born           1   1.9536519137816819E-002
 Born           2   2.8841897136343998E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3773725394415415     
 Born           1   2.0223369704986439E-002
 Born           2   3.0764013993160958E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6887521801865613     
 Born           1   1.9536519137827453E-002
 Born           2   2.8841897138632609E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3763382381154701     
 Born           1   1.9536519137801897E-002
 Born           2   2.8841897123532882E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6886450944772826     
 Born           1   1.9536519137822343E-002
 Born           2   2.8841897100443475E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6887274450271974     
 Born           1   2.0223369704979455E-002
 Born           2   3.0764013994842779E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.4634726122599719     
 Born           1   1.5918233108164776E-002
 Born           2   1.8635169069016711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1372063313205221     
 Born           1   2.0327396715591646E-002
 Born           2   3.1031819496985105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6625977450602516     
 Born           1   1.9636191124716474E-002
 Born           2   2.9091099363153576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6624907285805501     
 Born           1   1.9636191124712564E-002
 Born           2   2.9091099362329802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3240394557567505     
 Born           1   1.9636191124725040E-002
 Born           2   2.9091099364278453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6625742080144765     
 Born           1   2.0327396715615179E-002
 Born           2   3.1031819473799543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3250649413060103     
 Born           1   1.9636191124720231E-002
 Born           2   2.9091099364536574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3249579248107910     
 Born           1   1.9636191124716929E-002
 Born           2   2.9091099361700467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3250649365331881     
 Born           1   2.0327396715594623E-002
 Born           2   3.1031819470487129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6625977450602676     
 Born           1   1.9636191124727302E-002
 Born           2   2.9091099375049425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3240394557567390     
 Born           1   1.9636191124707596E-002
 Born           2   2.9091099361226068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6624907285807704     
 Born           1   1.9636191124721220E-002
 Born           2   2.9091099366175993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6625742080144561     
 Born           1   2.0327396715604788E-002
 Born           2   3.1031819474406323E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.1537452171997     
 Born           1   1.5918233108164776E-002
 Born           2   1.8635169069016711E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5257587804328940     
 Born           1   2.0327396715591646E-002
 Born           2   3.1031819496985105E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6625977450602516     
 Born           1   1.9636191124716474E-002
 Born           2   2.9091099363153576E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6624907285805501     
 Born           1   1.9636191124712564E-002
 Born           2   2.9091099362329802E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3240394557567505     
 Born           1   1.9636191124725040E-002
 Born           2   2.9091099364278453E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6625742080144765     
 Born           1   2.0327396715615179E-002
 Born           2   3.1031819473799543E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3250649413060103     
 Born           1   1.9636191124720231E-002
 Born           2   2.9091099364536574E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3249579248107910     
 Born           1   1.9636191124716929E-002
 Born           2   2.9091099361700467E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3250649365331881     
 Born           1   2.0327396715594623E-002
 Born           2   3.1031819470487129E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6625977450602676     
 Born           1   1.9636191124727302E-002
 Born           2   2.9091099375049425E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3240394557567390     
 Born           1   1.9636191124707596E-002
 Born           2   2.9091099361226068E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6624907285807704     
 Born           1   1.9636191124721220E-002
 Born           2   2.9091099366175993E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6625742080144561     
 Born           1   2.0327396715604788E-002
 Born           2   3.1031819474406323E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.954941361221316     
 Born           1   1.6022588964405421E-002
 Born           2   1.8832383803944164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2025288413753099     
 Born           1   2.0463564825043801E-002
 Born           2   3.1376188055902453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6313130369007380     
 Born           1   1.9766706175893687E-002
 Born           2   2.9411606297315599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6312061133990721     
 Born           1   1.9766706175885489E-002
 Born           2   2.9411606287860862E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2614821219453756     
 Born           1   1.9766706175896223E-002
 Born           2   2.9411606295823229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6312909250226215     
 Born           1   2.0463564825055170E-002
 Born           2   3.1376188051895459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2624970429354443     
 Born           1   1.9766706175882779E-002
 Born           2   2.9411606305285017E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2623901194184626     
 Born           1   1.9766706175900626E-002
 Born           2   2.9411606285640399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2624970383609311     
 Born           1   2.0463564825046805E-002
 Born           2   3.1376188047520412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6313130369007478     
 Born           1   1.9766706175916134E-002
 Born           2   2.9411606273453180E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2614821219453667     
 Born           1   1.9766706175880416E-002
 Born           2   2.9411606295761162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6312061133992892     
 Born           1   1.9766706175896376E-002
 Born           2   2.9411606308074615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6312909250226011     
 Born           1   2.0463564825036189E-002
 Born           2   3.1376188045148028E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.7566502986783     
 Born           1   1.6022588964405421E-002
 Born           2   1.8832383803944164E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5885902814206574     
 Born           1   2.0463564825043801E-002
 Born           2   3.1376188055902453E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6313130369007380     
 Born           1   1.9766706175893687E-002
 Born           2   2.9411606297315599E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6312061133990721     
 Born           1   1.9766706175885489E-002
 Born           2   2.9411606287860862E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2614821219453756     
 Born           1   1.9766706175896223E-002
 Born           2   2.9411606295823229E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6312909250226215     
 Born           1   2.0463564825055170E-002
 Born           2   3.1376188051895459E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2624970429354443     
 Born           1   1.9766706175882779E-002
 Born           2   2.9411606305285017E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2623901194184626     
 Born           1   1.9766706175900626E-002
 Born           2   2.9411606285640399E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2624970383609311     
 Born           1   2.0463564825046805E-002
 Born           2   3.1376188047520412E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6313130369007478     
 Born           1   1.9766706175916134E-002
 Born           2   2.9411606273453180E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2614821219453667     
 Born           1   1.9766706175880416E-002
 Born           2   2.9411606295761162E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6312061133992892     
 Born           1   1.9766706175896376E-002
 Born           2   2.9411606308074615E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6312909250226011     
 Born           1   2.0463564825036189E-002
 Born           2   3.1376188045148028E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.164635545684598     
 Born           1   1.6155569998484550E-002
 Born           2   1.9078986278995878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2841529289831648     
 Born           1   2.0636815460070849E-002
 Born           2   3.1806012072877583E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5954893804073143     
 Born           1   1.9932828294635253E-002
 Born           2   2.9811729705693188E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5953825768555241     
 Born           1   1.9932828294631038E-002
 Born           2   2.9811729695101295E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1898486654952389     
 Born           1   1.9932828294639122E-002
 Born           2   2.9811729691611255E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5954688899213165     
 Born           1   2.0636815460085008E-002
 Born           2   3.1806012057744235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1908514710665985     
 Born           1   1.9932828294629685E-002
 Born           2   2.9811729700635195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1907446674997120     
 Born           1   1.9932828294644604E-002
 Born           2   2.9811729694770403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1908514667173415     
 Born           1   2.0636815460076067E-002
 Born           2   3.1806012065962033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5954893804073267     
 Born           1   1.9932828294653704E-002
 Born           2   2.9811729693539624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1898486654952274     
 Born           1   1.9932828294629803E-002
 Born           2   2.9811729697287223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5953825768557302     
 Born           1   1.9932828294655872E-002
 Born           2   2.9811729696727497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5954688899212983     
 Born           1   2.0636815460064236E-002
 Born           2   3.1806012094468852E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1050.9967580362020     
 Born           1   1.6155569998484550E-002
 Born           2   1.9078986278995878E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6672274205765927     
 Born           1   2.0636815460070849E-002
 Born           2   3.1806012072877583E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5954893804073143     
 Born           1   1.9932828294635253E-002
 Born           2   2.9811729705693188E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5953825768555241     
 Born           1   1.9932828294631038E-002
 Born           2   2.9811729695101295E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1898486654952389     
 Born           1   1.9932828294639122E-002
 Born           2   2.9811729691611255E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5954688899213165     
 Born           1   2.0636815460085008E-002
 Born           2   3.1806012057744235E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1908514710665985     
 Born           1   1.9932828294629685E-002
 Born           2   2.9811729700635195E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1907446674997120     
 Born           1   1.9932828294644604E-002
 Born           2   2.9811729694770403E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1908514667173415     
 Born           1   2.0636815460076067E-002
 Born           2   3.1806012065962033E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5954893804073267     
 Born           1   1.9932828294653704E-002
 Born           2   2.9811729693539624E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1898486654952274     
 Born           1   1.9932828294629803E-002
 Born           2   2.9811729697287223E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5953825768557302     
 Born           1   1.9932828294655872E-002
 Born           2   2.9811729696727497E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5954688899212983     
 Born           1   2.0636815460064236E-002
 Born           2   3.1806012094468852E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   16.066912883350533     
 Born           1   1.6321876781611618E-002
 Born           2   1.9381438262068702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3841288275572996     
 Born           1   2.0853111445746447E-002
 Born           2   3.2332171619631688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5557759395568294     
 Born           1   2.0140305064276758E-002
 Born           2   3.0301636937218127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5556692857636705     
 Born           1   2.0140305064275218E-002
 Born           2   3.0301636937744772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1104371710315846     
 Born           1   2.0140305064277809E-002
 Born           2   3.0301636950028704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5557572332852079     
 Born           1   2.0853111445766362E-002
 Born           2   3.2332171622642341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1114265230926748     
 Born           1   2.0140305064271617E-002
 Born           2   3.0301636920018686E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1113198692846620     
 Born           1   2.0140305064274749E-002
 Born           2   3.0301636938694943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1114265189908048     
 Born           1   2.0853111445771878E-002
 Born           2   3.2332171605084589E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5557759395568431     
 Born           1   2.0140305064291413E-002
 Born           2   3.0301636933786427E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1104371710315757     
 Born           1   2.0140305064275683E-002
 Born           2   3.0301636936242532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5556692857638685     
 Born           1   2.0140305064289644E-002
 Born           2   3.0301636929674723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5557572332851883     
 Born           1   2.0853111445774525E-002
 Born           2   3.2332171606351865E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.1651054898057     
 Born           1   1.6321876781611618E-002
 Born           2   1.9381438262068702E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7636826654894158     
 Born           1   2.0853111445746447E-002
 Born           2   3.2332171619631688E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5557759395568294     
 Born           1   2.0140305064276758E-002
 Born           2   3.0301636937218127E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5556692857636705     
 Born           1   2.0140305064275218E-002
 Born           2   3.0301636937744772E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1104371710315846     
 Born           1   2.0140305064277809E-002
 Born           2   3.0301636950028704E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5557572332852079     
 Born           1   2.0853111445766362E-002
 Born           2   3.2332171622642341E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1114265230926748     
 Born           1   2.0140305064271617E-002
 Born           2   3.0301636920018686E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1113198692846620     
 Born           1   2.0140305064274749E-002
 Born           2   3.0301636938694943E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1114265189908048     
 Born           1   2.0853111445771878E-002
 Born           2   3.2332171605084589E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5557759395568431     
 Born           1   2.0140305064291413E-002
 Born           2   3.0301636933786427E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1104371710315757     
 Born           1   2.0140305064275683E-002
 Born           2   3.0301636936242532E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5556692857638685     
 Born           1   2.0140305064289644E-002
 Born           2   3.0301636929674723E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5557572332851883     
 Born           1   2.0853111445774525E-002
 Born           2   3.2332171606351865E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.659720073886920     
 Born           1   1.6526964977022746E-002
 Born           2   1.9747431478974700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5047801906415090     
 Born           1   2.1119449553236695E-002
 Born           2   3.2967640853215883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5128465263803883     
 Born           1   2.0395879110952378E-002
 Born           2   3.0893449255067335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5127400546219945     
 Born           1   2.0395879110934427E-002
 Born           2   3.0893449238188360E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0245950090363403     
 Born           1   2.0395879110941231E-002
 Born           2   3.0893449248944188E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5128297325216971     
 Born           1   2.1119449553265827E-002
 Born           2   3.2967640842666027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0255697909244956     
 Born           1   2.0395879110948398E-002
 Born           2   3.0893449246154306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0254633191515206     
 Born           1   2.0395879110935641E-002
 Born           2   3.0893449242177920E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0255697870872158     
 Born           1   2.1119449553266421E-002
 Born           2   3.2967640838884547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5128465263803972     
 Born           1   2.0395879110933809E-002
 Born           2   3.0893449248532110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0245950090363332     
 Born           1   2.0395879110945498E-002
 Born           2   3.0893449240603976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5127400546221863     
 Born           1   2.0395879110965368E-002
 Born           2   3.0893449238022200E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5128297325216788     
 Born           1   2.1119449553226057E-002
 Born           2   3.2967640856623822E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.5748873113682     
 Born           1   1.6526964977022746E-002
 Born           2   1.9747431478974700E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8802090288838071     
 Born           1   2.1119449553236695E-002
 Born           2   3.2967640853215883E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5128465263803883     
 Born           1   2.0395879110952378E-002
 Born           2   3.0893449255067335E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5127400546219945     
 Born           1   2.0395879110934427E-002
 Born           2   3.0893449238188360E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0245950090363403     
 Born           1   2.0395879110941231E-002
 Born           2   3.0893449248944188E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5128297325216971     
 Born           1   2.1119449553265827E-002
 Born           2   3.2967640842666027E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0255697909244956     
 Born           1   2.0395879110948398E-002
 Born           2   3.0893449246154306E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0254633191515206     
 Born           1   2.0395879110935641E-002
 Born           2   3.0893449242177920E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0255697870872158     
 Born           1   2.1119449553266421E-002
 Born           2   3.2967640838884547E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5128465263803972     
 Born           1   2.0395879110933809E-002
 Born           2   3.0893449248532110E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0245950090363332     
 Born           1   2.0395879110945498E-002
 Born           2   3.0893449240603976E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5127400546221863     
 Born           1   2.0395879110965368E-002
 Born           2   3.0893449238022200E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5128297325216788     
 Born           1   2.1119449553226057E-002
 Born           2   3.2967640856623822E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.968199522221223     
 Born           1   1.6777093378946107E-002
 Born           2   2.0185909688655588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6485449036916329     
 Born           1   2.1443833324934349E-002
 Born           2   3.3727541204940676E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5084856846785768     
 Born           1   2.0707261139164178E-002
 Born           2   3.1601289797633439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4672483373361742     
 Born           1   2.0707261139122187E-002
 Born           2   3.1601289808368734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0221153077609397     
 Born           1   2.0707261139141654E-002
 Born           2   3.1601289801477464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5136296457100649     
 Born           1   2.1443833324905754E-002
 Born           2   3.3727541210354070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9345881452175258     
 Born           1   2.0707261139143791E-002
 Born           2   3.1601289804830786E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0221153077570770     
 Born           1   2.0707261139129445E-002
 Born           2   3.1601289810911209E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9345881416571533     
 Born           1   2.1443833324913779E-002
 Born           2   3.3727541201384141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5084856846789090     
 Born           1   2.0707261139136242E-002
 Born           2   3.1601289812893821E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0221153077609220     
 Born           1   2.0707261139121164E-002
 Born           2   3.1601289803147948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4672483373363554     
 Born           1   2.0707261139150997E-002
 Born           2   3.1601289806697416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5136296457100236     
 Born           1   2.1443833324905195E-002
 Born           2   3.3727541215214833E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.5503787276186     
 Born           1   1.6777093378946107E-002
 Born           2   2.0185909688655588E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0191220306719657     
 Born           1   2.1443833324934349E-002
 Born           2   3.3727541204940676E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5084856846785768     
 Born           1   2.0707261139164178E-002
 Born           2   3.1601289797633439E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4672483373361742     
 Born           1   2.0707261139122187E-002
 Born           2   3.1601289808368734E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0221153077609397     
 Born           1   2.0707261139141654E-002
 Born           2   3.1601289801477464E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5136296457100649     
 Born           1   2.1443833324905754E-002
 Born           2   3.3727541210354070E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9345881452175258     
 Born           1   2.0707261139143791E-002
 Born           2   3.1601289804830786E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0221153077570770     
 Born           1   2.0707261139129445E-002
 Born           2   3.1601289810911209E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9345881416571533     
 Born           1   2.1443833324913779E-002
 Born           2   3.3727541201384141E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5084856846789090     
 Born           1   2.0707261139136242E-002
 Born           2   3.1601289812893821E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0221153077609220     
 Born           1   2.0707261139121164E-002
 Born           2   3.1601289803147948E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4672483373363554     
 Born           1   2.0707261139150997E-002
 Born           2   3.1601289806697416E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5136296457100236     
 Born           1   2.1443833324905195E-002
 Born           2   3.3727541215214833E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   20.051310580117409     
 Born           1   1.7079204741261133E-002
 Born           2   2.0707007915116313E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8176228819669458     
 Born           1   2.1835162835062340E-002
 Born           2   3.4629064740640661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5228828958176370     
 Born           1   2.1083022748765768E-002
 Born           2   3.2441210103113858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4197642617232953     
 Born           1   2.1083022748765206E-002
 Born           2   3.2441210096488665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0510104142231800     
 Born           1   2.1083022748783178E-002
 Born           2   3.2441210095818553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5281275441493429     
 Born           1   2.1835162835084722E-002
 Born           2   3.4629064722291542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8396218041889254     
 Born           1   2.1083022748759978E-002
 Born           2   3.2441210108800736E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0510104142192684     
 Born           1   2.1083022748768571E-002
 Born           2   3.2441210085437636E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8396218009131271     
 Born           1   2.1835162835082127E-002
 Born           2   3.4629064731848262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5228828958179736     
 Born           1   2.1083022748785811E-002
 Born           2   3.2441210080111324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0510104142231587     
 Born           1   2.1083022748759783E-002
 Born           2   3.2441210113080055E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4197642617234645     
 Born           1   2.1083022748768197E-002
 Born           2   3.2441210097386106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5281275441493003     
 Born           1   2.1835162835064415E-002
 Born           2   3.4629064746770516E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.41308566123780     
 Born           1   1.7079204741261133E-002
 Born           2   2.0707007915116313E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1824201515509172     
 Born           1   2.1835162835062340E-002
 Born           2   3.4629064740640661E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5228828958176370     
 Born           1   2.1083022748765768E-002
 Born           2   3.2441210103113858E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4197642617232953     
 Born           1   2.1083022748765206E-002
 Born           2   3.2441210096488665E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0510104142231800     
 Born           1   2.1083022748783178E-002
 Born           2   3.2441210095818553E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5281275441493429     
 Born           1   2.1835162835084722E-002
 Born           2   3.4629064722291542E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8396218041889254     
 Born           1   2.1083022748759978E-002
 Born           2   3.2441210108800736E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0510104142192684     
 Born           1   2.1083022748768571E-002
 Born           2   3.2441210085437636E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8396218009131271     
 Born           1   2.1835162835082127E-002
 Born           2   3.4629064731848262E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5228828958179736     
 Born           1   2.1083022748785811E-002
 Born           2   3.2441210080111324E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0510104142231587     
 Born           1   2.1083022748759783E-002
 Born           2   3.2441210113080055E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4197642617234645     
 Born           1   2.1083022748768197E-002
 Born           2   3.2441210097386106E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5281275441493003     
 Born           1   2.1835162835064415E-002
 Born           2   3.4629064746770516E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   21.009453812582812     
 Born           1   1.7440699993646842E-002
 Born           2   2.1321824966524060E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0132694400056357     
 Born           1   2.2302966451127441E-002
 Born           2   3.5691132494689110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5421332513426376     
 Born           1   2.1532336801321716E-002
 Born           2   3.3430868338831357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3706849879396992     
 Born           1   2.1532336801281173E-002
 Born           2   3.3430868367318709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0896308923263058     
 Born           1   2.1532336801286869E-002
 Born           2   3.3430868367076640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5474976706379353     
 Born           1   2.2302966451100130E-002
 Born           2   3.5691132521625036E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7414650487413121     
 Born           1   2.1532336801296303E-002
 Born           2   3.3430868354053739E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0896308923223357     
 Born           1   2.1532336801283841E-002
 Born           2   3.3430868351957902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7414650457535750     
 Born           1   2.2302966451093507E-002
 Born           2   3.5691132503676530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5421332513429720     
 Born           1   2.1532336801300584E-002
 Born           2   3.3430868345514224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0896308923262801     
 Born           1   2.1532336801283122E-002
 Born           2   3.3430868363800073E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3706849879398599     
 Born           1   2.1532336801323205E-002
 Born           2   3.3430868335354843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5474976706378896     
 Born           1   2.2302966451099169E-002
 Born           2   3.5691132503899896E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.46349793357604     
 Born           1   1.7440699993646842E-002
 Born           2   2.1321824966524060E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3710402551769700     
 Born           1   2.2302966451127441E-002
 Born           2   3.5691132494689110E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5421332513426376     
 Born           1   2.1532336801321716E-002
 Born           2   3.3430868338831357E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3706849879396992     
 Born           1   2.1532336801281173E-002
 Born           2   3.3430868367318709E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0896308923263058     
 Born           1   2.1532336801286869E-002
 Born           2   3.3430868367076640E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5474976706379353     
 Born           1   2.2302966451100130E-002
 Born           2   3.5691132521625036E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7414650487413121     
 Born           1   2.1532336801296303E-002
 Born           2   3.3430868354053739E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0896308923223357     
 Born           1   2.1532336801283841E-002
 Born           2   3.3430868351957902E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7414650457535750     
 Born           1   2.2302966451093507E-002
 Born           2   3.5691132503676530E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5421332513429720     
 Born           1   2.1532336801300584E-002
 Born           2   3.3430868345514224E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0896308923262801     
 Born           1   2.1532336801283122E-002
 Born           2   3.3430868363800073E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3706849879398599     
 Born           1   2.1532336801323205E-002
 Born           2   3.3430868335354843E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5474976706378896     
 Born           1   2.2302966451099169E-002
 Born           2   3.5691132503899896E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.987727846652607     
 Born           1   1.7868979006059264E-002
 Born           2   2.2041956242603287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2344883108399056     
 Born           1   2.2856849785136812E-002
 Born           2   3.6933558080140572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5669484909054323     
 Born           1   2.2064445067180156E-002
 Born           2   3.4588744986535042E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3201094205005992     
 Born           1   2.2064445067153431E-002
 Born           2   3.4588745001389540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1394025331760371     
 Born           1   2.2064445067161844E-002
 Born           2   3.4588745016980076E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5724540768445689     
 Born           1   2.2856849785136649E-002
 Born           2   3.6933558075125975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6403156425439382     
 Born           1   2.2064445067159724E-002
 Born           2   3.4588744998487056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1394025331720048     
 Born           1   2.2064445067155145E-002
 Born           2   3.4588745003311397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6403156398441308     
 Born           1   2.2856849785156126E-002
 Born           2   3.6933558082066562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5669484909057760     
 Born           1   2.2064445067162201E-002
 Born           2   3.4588745013617850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1394025331760185     
 Born           1   2.2064445067161226E-002
 Born           2   3.4588745007303944E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3201094205007480     
 Born           1   2.2064445067178352E-002
 Born           2   3.4588744999996605E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5724540768445245     
 Born           1   2.2856849785152674E-002
 Born           2   3.6933558066202801E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.95591260803008     
 Born           1   1.7868979006059264E-002
 Born           2   2.2041956242603287E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5835030613614078     
 Born           1   2.2856849785136812E-002
 Born           2   3.6933558080140572E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5669484909054323     
 Born           1   2.2064445067180156E-002
 Born           2   3.4588744986535042E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3201094205005992     
 Born           1   2.2064445067153431E-002
 Born           2   3.4588745001389540E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1394025331760371     
 Born           1   2.2064445067161844E-002
 Born           2   3.4588745016980076E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5724540768445689     
 Born           1   2.2856849785136649E-002
 Born           2   3.6933558075125975E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6403156425439382     
 Born           1   2.2064445067159724E-002
 Born           2   3.4588744998487056E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1394025331720048     
 Born           1   2.2064445067155145E-002
 Born           2   3.4588745003311397E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6403156398441308     
 Born           1   2.2856849785156126E-002
 Born           2   3.6933558082066562E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5669484909057760     
 Born           1   2.2064445067162201E-002
 Born           2   3.4588745013617850E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1394025331760185     
 Born           1   2.2064445067161226E-002
 Born           2   3.4588745007303944E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3201094205007480     
 Born           1   2.2064445067178352E-002
 Born           2   3.4588744999996605E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5724540768445245     
 Born           1   2.2856849785152674E-002
 Born           2   3.6933558066202801E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.161882807532574     
 Born           1   1.8370584581322489E-002
 Born           2   2.2878217112139519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4758430852767237     
 Born           1   2.3505463503388849E-002
 Born           2   3.8375342703150896E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5978703380393067     
 Born           1   2.2687662107628934E-002
 Born           2   3.5932546668920473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2676781503143872     
 Born           1   2.2687662107602355E-002
 Born           2   3.5932546676601964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2014108489361046     
 Born           1   2.2687662107625062E-002
 Born           2   3.5932546671878956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6035405516752141     
 Born           1   2.3505463503394265E-002
 Born           2   3.8375342700143163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5354547094072544     
 Born           1   2.2687662107619723E-002
 Born           2   3.5932546649941534E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2014108489319906     
 Born           1   2.2687662107623491E-002
 Born           2   3.5932546668579898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5354547069923070     
 Born           1   2.3505463503395673E-002
 Born           2   3.8375342708500966E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5978703380396513     
 Born           1   2.2687662107632185E-002
 Born           2   3.5932546670786277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2014108489360851     
 Born           1   2.2687662107624698E-002
 Born           2   3.5932546669464953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2676781503145249     
 Born           1   2.2687662107636251E-002
 Born           2   3.5932546662236644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6035405516751684     
 Born           1   2.3505463503399996E-002
 Born           2   3.8375342697443100E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.06291409938626     
 Born           1   1.8370584581322489E-002
 Born           2   2.2878217112139519E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8136790656013178     
 Born           1   2.3505463503388849E-002
 Born           2   3.8375342703150896E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5978703380393067     
 Born           1   2.2687662107628934E-002
 Born           2   3.5932546668920473E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2676781503143872     
 Born           1   2.2687662107602355E-002
 Born           2   3.5932546676601964E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2014108489361046     
 Born           1   2.2687662107625062E-002
 Born           2   3.5932546671878956E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6035405516752141     
 Born           1   2.3505463503394265E-002
 Born           2   3.8375342700143163E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5354547094072544     
 Born           1   2.2687662107619723E-002
 Born           2   3.5932546649941534E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2014108489319906     
 Born           1   2.2687662107623491E-002
 Born           2   3.5932546668579898E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5354547069923070     
 Born           1   2.3505463503395673E-002
 Born           2   3.8375342708500966E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5978703380396513     
 Born           1   2.2687662107632185E-002
 Born           2   3.5932546670786277E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2014108489360851     
 Born           1   2.2687662107624698E-002
 Born           2   3.5932546669464953E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2676781503145249     
 Born           1   2.2687662107636251E-002
 Born           2   3.5932546662236644E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6035405516751684     
 Born           1   2.3505463503399996E-002
 Born           2   3.8375342697443100E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.686921586460450     
 Born           1   1.8949708636223837E-002
 Born           2   2.3838855374864693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7243461729090459     
 Born           1   2.4254696572952410E-002
 Born           2   4.0031534130375566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6350936297025616     
 Born           1   2.3407632879770535E-002
 Born           2   3.7476268204266364E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2876228003823424     
 Born           1   2.3407632879770657E-002
 Born           2   3.7476268196624846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2760468829080374     
 Born           1   2.3407632879785770E-002
 Born           2   3.7476268188398069E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6409533018199447     
 Born           1   2.4254696572961545E-002
 Born           2   4.0031534109931267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5703831100474499     
 Born           1   2.3407632879760974E-002
 Born           2   3.7476268202701081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2760468829038372     
 Born           1   2.3407632879776132E-002
 Born           2   3.7476268195201566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5704659683625684     
 Born           1   2.4254696572932374E-002
 Born           2   4.0031534136103535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6350936297029173     
 Born           1   2.3407632879780649E-002
 Born           2   3.7476268191623611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2760468829080187     
 Born           1   2.3407632879777686E-002
 Born           2   3.7476268194604808E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2876228003815164     
 Born           1   2.3407632879767836E-002
 Born           2   3.7476268207207500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6409533018198985     
 Born           1   2.4254696572955235E-002
 Born           2   4.0031534126945605E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.82541955220245     
 Born           1   1.8949708636223837E-002
 Born           2   2.3838855374864693E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.0476713810778460     
 Born           1   2.4254696572952410E-002
 Born           2   4.0031534130375566E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6350936297025616     
 Born           1   2.3407632879770535E-002
 Born           2   3.7476268204266364E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2876228003823424     
 Born           1   2.3407632879770657E-002
 Born           2   3.7476268196624846E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2760468829080374     
 Born           1   2.3407632879785770E-002
 Born           2   3.7476268188398069E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6409533018199447     
 Born           1   2.4254696572961545E-002
 Born           2   4.0031534109931267E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5703831100474499     
 Born           1   2.3407632879760974E-002
 Born           2   3.7476268202701081E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2760468829038372     
 Born           1   2.3407632879776132E-002
 Born           2   3.7476268195201566E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5704659683625684     
 Born           1   2.4254696572932374E-002
 Born           2   4.0031534136103535E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6350936297029173     
 Born           1   2.3407632879780649E-002
 Born           2   3.7476268191623611E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2760468829080187     
 Born           1   2.3407632879777686E-002
 Born           2   3.7476268194604808E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2876228003815164     
 Born           1   2.3407632879767836E-002
 Born           2   3.7476268207207500E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6409533018198985     
 Born           1   2.4254696572955235E-002
 Born           2   4.0031534126945605E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.598426660261211     
 Born           1   1.9605749592229393E-002
 Born           2   2.4926160720236319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9563747544574044     
 Born           1   2.5104713298535017E-002
 Born           2   4.1907878413353893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6781946741690583     
 Born           1   2.4224476860720510E-002
 Born           2   3.9225194078072418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3251451479069147     
 Born           1   2.4224476860703947E-002
 Born           2   3.9225194074833113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3624631906872997     
 Born           1   2.4224476860727224E-002
 Born           2   3.9225194080477666E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6842685750239750     
 Born           1   2.5104713298538948E-002
 Born           2   4.1907878395564765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6452521567527327     
 Born           1   2.4224476860703018E-002
 Born           2   3.9225194094832483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3624631906829849     
 Born           1   2.4224476860709152E-002
 Born           2   3.9225194071679400E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6453384895885304     
 Born           1   2.5104713298540488E-002
 Born           2   4.1907878415137108E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6781946741694189     
 Born           1   2.4224476860724799E-002
 Born           2   3.9225194076439454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3624631906872748     
 Born           1   2.4224476860699545E-002
 Born           2   3.9225194078361378E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3251451479060483     
 Born           1   2.4224476860707975E-002
 Born           2   3.9225194090427769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6842685750239275     
 Born           1   2.5104713298556749E-002
 Born           2   4.1907878404843970E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.08418090779901     
 Born           1   1.9605749592229393E-002
 Born           2   2.4926160720236319E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2608451544942838     
 Born           1   2.5104713298535017E-002
 Born           2   4.1907878413353893E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6781946741690583     
 Born           1   2.4224476860720510E-002
 Born           2   3.9225194078072418E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3251451479069147     
 Born           1   2.4224476860703947E-002
 Born           2   3.9225194074833113E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3624631906872997     
 Born           1   2.4224476860727224E-002
 Born           2   3.9225194080477666E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6842685750239750     
 Born           1   2.5104713298538948E-002
 Born           2   4.1907878395564765E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6452521567527327     
 Born           1   2.4224476860703018E-002
 Born           2   3.9225194094832483E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3624631906829849     
 Born           1   2.4224476860709152E-002
 Born           2   3.9225194071679400E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6453384895885304     
 Born           1   2.5104713298540488E-002
 Born           2   4.1907878415137108E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6781946741694189     
 Born           1   2.4224476860724799E-002
 Born           2   3.9225194076439454E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3624631906872748     
 Born           1   2.4224476860699545E-002
 Born           2   3.9225194078361378E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3251451479060483     
 Born           1   2.4224476860707975E-002
 Born           2   3.9225194090427769E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6842685750239275     
 Born           1   2.5104713298556749E-002
 Born           2   4.1907878404843970E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   31.992090428569693     
 Born           1   2.0329630943229669E-002
 Born           2   2.6131274553323657E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1611118811735901     
 Born           1   2.6045467010821610E-002
 Born           2   4.3992445874300068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7257455267724549     
 Born           1   2.5128466016930692E-002
 Born           2   4.1168076773496722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3665414032186223     
 Born           1   2.5128466016926726E-002
 Born           2   4.1168076776630209E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4578012814781696     
 Born           1   2.5128466016945402E-002
 Born           2   4.1168076782640768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7320558256496690     
 Born           1   2.6045467010833302E-002
 Born           2   4.3992445858163962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7278509685616070     
 Born           1   2.5128466016922306E-002
 Born           2   4.1168076771657543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4578012814737420     
 Born           1   2.5128466016916963E-002
 Born           2   4.1168076783164709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7279411375991769     
 Born           1   2.6045467010839277E-002
 Born           2   4.3992445853330616E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7257455267728212     
 Born           1   2.5128466016943681E-002
 Born           2   4.1168076774935269E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4578012814781482     
 Born           1   2.5128466016932791E-002
 Born           2   4.1168076765448608E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3665414032177208     
 Born           1   2.5128466016919974E-002
 Born           2   4.1168076781649557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7320558256496237     
 Born           1   2.6045467010844932E-002
 Born           2   4.3992445850300250E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.39269615342766     
 Born           1   2.0329630943229669E-002
 Born           2   2.6131274553323657E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.4181031187069122     
 Born           1   2.6045467010821610E-002
 Born           2   4.3992445874300068E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7257455267724549     
 Born           1   2.5128466016930692E-002
 Born           2   4.1168076773496722E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3665414032186223     
 Born           1   2.5128466016926726E-002
 Born           2   4.1168076776630209E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4578012814781696     
 Born           1   2.5128466016945402E-002
 Born           2   4.1168076782640768E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7320558256496690     
 Born           1   2.6045467010833302E-002
 Born           2   4.3992445858163962E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7278509685616070     
 Born           1   2.5128466016922306E-002
 Born           2   4.1168076771657543E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4578012814737420     
 Born           1   2.5128466016916963E-002
 Born           2   4.1168076783164709E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7279411375991769     
 Born           1   2.6045467010839277E-002
 Born           2   4.3992445853330616E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7257455267728212     
 Born           1   2.5128466016943681E-002
 Born           2   4.1168076774935269E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4578012814781482     
 Born           1   2.5128466016932791E-002
 Born           2   4.1168076765448608E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3665414032177208     
 Born           1   2.5128466016919974E-002
 Born           2   4.1168076781649557E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7320558256496237     
 Born           1   2.6045467010844932E-002
 Born           2   4.3992445850300250E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.294916233917590     
 Born           1   2.1098898796341133E-002
 Born           2   2.7427019736615439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8196305105421580     
 Born           1   2.7050668390794667E-002
 Born           2   4.6243931570535797E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7748357405154813     
 Born           1   2.6094217242116663E-002
 Born           2   4.3266215323855726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4092847584288442     
 Born           1   2.6094217242125597E-002
 Born           2   4.3266215325979719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5562336292530503     
 Born           1   2.6094217242127456E-002
 Born           2   4.3266215341531027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7813979751896958     
 Born           1   2.7050668390789616E-002
 Born           2   4.6243931572949482E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8131314942733194     
 Born           1   2.6094217242106740E-002
 Born           2   4.3266215333047104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5562336292484948     
 Born           1   2.6094217242114248E-002
 Born           2   4.3266215348506546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8132257668214002     
 Born           1   2.7050668390807591E-002
 Born           2   4.6243931568508420E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7748357405158584     
 Born           1   2.6094217242129812E-002
 Born           2   4.3266215353821861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5562336292530281     
 Born           1   2.6094217242119997E-002
 Born           2   4.3266215327915501E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4092847584279067     
 Born           1   2.6094217242120334E-002
 Born           2   4.3266215329569912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7813979751896492     
 Born           1   2.7050668390799303E-002
 Born           2   4.6243931587213591E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.92756673533302     
 Born           1   2.1098898796341133E-002
 Born           2   2.7427019736615439E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.8196305105421580     
 Born           1   2.7050668390794667E-002
 Born           2   4.6243931570535797E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7748357405154813     
 Born           1   2.6094217242116663E-002
 Born           2   4.3266215323855726E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4092847584288442     
 Born           1   2.6094217242125597E-002
 Born           2   4.3266215325979719E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5562336292530503     
 Born           1   2.6094217242127456E-002
 Born           2   4.3266215341531027E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7813979751896958     
 Born           1   2.7050668390789616E-002
 Born           2   4.6243931572949482E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8131314942733194     
 Born           1   2.6094217242106740E-002
 Born           2   4.3266215333047104E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5562336292484948     
 Born           1   2.6094217242114248E-002
 Born           2   4.3266215348506546E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8132257668214002     
 Born           1   2.7050668390807591E-002
 Born           2   4.6243931568508420E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7748357405158584     
 Born           1   2.6094217242129812E-002
 Born           2   4.3266215353821861E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5562336292530281     
 Born           1   2.6094217242119997E-002
 Born           2   4.3266215327915501E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4092847584279067     
 Born           1   2.6094217242120334E-002
 Born           2   4.3266215329569912E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7813979751896492     
 Born           1   2.7050668390799303E-002
 Born           2   4.6243931587213591E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.232001424824382     
 Born           1   2.1872540836877927E-002
 Born           2   2.8759830763689565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5364338551030281     
 Born           1   2.8071251967858517E-002
 Born           2   4.8578174424178512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8206273244239046     
 Born           1   2.7074407250115003E-002
 Born           2   4.5440881990328244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4491738338294673     
 Born           1   2.7074407250082786E-002
 Born           2   4.5440881994199062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6480719787004521     
 Born           1   2.7074407250101774E-002
 Born           2   4.5440881991955719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8274447597774781     
 Born           1   2.8071251967853959E-002
 Born           2   4.8578174429876211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8927012155288461     
 Born           1   2.7074407250094676E-002
 Born           2   4.5440881991418118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6480719786957714     
 Born           1   2.7074407250089787E-002
 Born           2   4.5440881979931592E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8927996793755497     
 Born           1   2.8071251967866716E-002
 Born           2   4.8578174423888589E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8206273244242888     
 Born           1   2.7074407250112814E-002
 Born           2   4.5440881974278907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6480719787004281     
 Born           1   2.7074407250084209E-002
 Born           2   4.5440882006834063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4491738338284841     
 Born           1   2.7074407250120062E-002
 Born           2   4.5440881977355778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8274447597774275     
 Born           1   2.8071251967846746E-002
 Born           2   4.8578174433153585E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.44541111722367     
 Born           1   2.1872540836877927E-002
 Born           2   2.8759830763689565E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.5364338551030281     
 Born           1   2.8071251967858517E-002
 Born           2   4.8578174424178512E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8206273244239046     
 Born           1   2.7074407250115003E-002
 Born           2   4.5440881990328244E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4491738338294673     
 Born           1   2.7074407250082786E-002
 Born           2   4.5440881994199062E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6480719787004521     
 Born           1   2.7074407250101774E-002
 Born           2   4.5440881991955719E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8274447597774781     
 Born           1   2.8071251967853959E-002
 Born           2   4.8578174429876211E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8927012155288461     
 Born           1   2.7074407250094676E-002
 Born           2   4.5440881991418118E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6480719786957714     
 Born           1   2.7074407250089787E-002
 Born           2   4.5440881979931592E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8927996793755497     
 Born           1   2.8071251967866716E-002
 Born           2   4.8578174423888589E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8206273244242888     
 Born           1   2.7074407250112814E-002
 Born           2   4.5440881974278907E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6480719787004281     
 Born           1   2.7074407250084209E-002
 Born           2   4.5440882006834063E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4491738338284841     
 Born           1   2.7074407250120062E-002
 Born           2   4.5440881977355778E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8274447597774275     
 Born           1   2.8071251967846746E-002
 Born           2   4.8578174433153585E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.302580723749408     
 Born           1   2.2588260582213245E-002
 Born           2   3.0044388973730079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2698632897807549     
 Born           1   2.9031493424023853E-002
 Born           2   5.0858366250587841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8562502247519865     
 Born           1   2.7996049761016318E-002
 Born           2   4.7564211556139327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4802413053210137     
 Born           1   2.7996049760975042E-002
 Born           2   4.7564211574881428E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7195573567328033     
 Born           1   2.7996049760992403E-002
 Born           2   4.7564211571276172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8633072603458638     
 Born           1   2.9031493424005426E-002
 Born           2   5.0858366272128851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9546411658044942     
 Born           1   2.7996049760993406E-002
 Born           2   4.7564211566113716E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7195573567280142     
 Born           1   2.7996049760959499E-002
 Born           2   4.7564211579467095E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9547436278800028     
 Born           1   2.9031493424009552E-002
 Born           2   5.0858366273733938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8562502247523756     
 Born           1   2.7996049760985898E-002
 Born           2   4.7564211581086053E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7195573567327749     
 Born           1   2.7996049760984899E-002
 Born           2   4.7564211582179925E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4802413053199914     
 Born           1   2.7996049761005518E-002
 Born           2   4.7564211574769173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8633072603458136     
 Born           1   2.9031493424015248E-002
 Born           2   5.0858366253599423E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.37475039149126     
 Born           1   2.2588260582213245E-002
 Born           2   3.0044388973730079E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.2698632897807549     
 Born           1   2.9031493424023853E-002
 Born           2   5.0858366250587841E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8562502247519865     
 Born           1   2.7996049761016318E-002
 Born           2   4.7564211556139327E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4802413053210137     
 Born           1   2.7996049760975042E-002
 Born           2   4.7564211574881428E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7195573567328033     
 Born           1   2.7996049760992403E-002
 Born           2   4.7564211571276172E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8633072603458638     
 Born           1   2.9031493424005426E-002
 Born           2   5.0858366272128851E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9546411658044942     
 Born           1   2.7996049760993406E-002
 Born           2   4.7564211566113716E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7195573567280142     
 Born           1   2.7996049760959499E-002
 Born           2   4.7564211579467095E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9547436278800028     
 Born           1   2.9031493424009552E-002
 Born           2   5.0858366273733938E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8562502247523756     
 Born           1   2.7996049760985898E-002
 Born           2   4.7564211581086053E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7195573567327749     
 Born           1   2.7996049760984899E-002
 Born           2   4.7564211582179925E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4802413053199914     
 Born           1   2.7996049761005518E-002
 Born           2   4.7564211574769173E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8633072603458136     
 Born           1   2.9031493424015248E-002
 Born           2   5.0858366253599423E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   58.725395757100877     
 Born           1   2.3166984913845577E-002
 Born           2   3.1167736041001777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9537697448887794     
 Born           1   2.9833463589772236E-002
 Born           2   5.2899596269411175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8735232695949167     
 Born           1   2.8764812531478886E-002
 Born           2   4.9463497105209769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4953793515171805     
 Born           1   2.8764812531466236E-002
 Born           2   4.9463497108155757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7543030771737271     
 Born           1   2.8764812531482331E-002
 Born           2   4.9463497093181536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8807799625124586     
 Born           1   2.9833463589769370E-002
 Born           2   5.2899596265903598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9847558573122646     
 Born           1   2.8764812531458208E-002
 Born           2   4.9463497109275182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7543030771688546     
 Born           1   2.8764812531465258E-002
 Born           2   4.9463497099018961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9848617563679811     
 Born           1   2.9833463589781086E-002
 Born           2   5.2899596276560635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8735232695953075     
 Born           1   2.8764812531497146E-002
 Born           2   4.9463497088129709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7543030771737014     
 Born           1   2.8764812531472176E-002
 Born           2   4.9463497099189323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4953793515161191     
 Born           1   2.8764812531472499E-002
 Born           2   4.9463497108769747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8807799625124062     
 Born           1   2.9833463589779494E-002
 Born           2   5.2899596273541748E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   852.14275059710405     
 Born           1   2.3166984913845577E-002
 Born           2   3.1167736041001777E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9537697448887794     
 Born           1   2.9833463589772236E-002
 Born           2   5.2899596269411175E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8735232695949167     
 Born           1   2.8764812531478886E-002
 Born           2   4.9463497105209769E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4953793515171805     
 Born           1   2.8764812531466236E-002
 Born           2   4.9463497108155757E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7543030771737271     
 Born           1   2.8764812531482331E-002
 Born           2   4.9463497093181536E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8807799625124586     
 Born           1   2.9833463589769370E-002
 Born           2   5.2899596265903598E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9847558573122646     
 Born           1   2.8764812531458208E-002
 Born           2   4.9463497109275182E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7543030771688546     
 Born           1   2.8764812531465258E-002
 Born           2   4.9463497099018961E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9848617563679811     
 Born           1   2.9833463589781086E-002
 Born           2   5.2899596276560635E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8735232695953075     
 Born           1   2.8764812531497146E-002
 Born           2   4.9463497088129709E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7543030771737014     
 Born           1   2.8764812531472176E-002
 Born           2   4.9463497099189323E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4953793515161191     
 Born           1   2.8764812531472499E-002
 Born           2   4.9463497108769747E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8807799625124062     
 Born           1   2.9833463589779494E-002
 Born           2   5.2899596273541748E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   63.517235947239335     
 Born           1   2.3529104127044679E-002
 Born           2   3.2009966000664555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5073876586072572     
 Born           1   3.0375582390519126E-002
 Born           2   5.4499665168725345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8648894600405184     
 Born           1   2.9282918808433929E-002
 Born           2   5.0950024638377132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4880200198916409     
 Born           1   2.9282918808400893E-002
 Born           2   5.0950024645103021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7371699295381156     
 Born           1   2.9282918808424884E-002
 Born           2   5.0950024646259282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8722806540415444     
 Born           1   3.0375582390530839E-002
 Born           2   5.4499665164614735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9699301449528326     
 Born           1   2.9282918808410385E-002
 Born           2   5.0950024631516023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7371699295332101     
 Born           1   2.9282918808401653E-002
 Born           2   5.0950024641030236E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9700385307403341     
 Born           1   3.0375582390515164E-002
 Born           2   5.4499665181452056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8648894600409087     
 Born           1   2.9282918808426810E-002
 Born           2   5.0950024641081939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7371699295380862     
 Born           1   2.9282918808401875E-002
 Born           2   5.0950024643465035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4880200198905533     
 Born           1   2.9282918808438078E-002
 Born           2   5.0950024630670643E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8722806540414889     
 Born           1   3.0375582390525981E-002
 Born           2   5.4499665185474893E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   822.75941006319988     
 Born           1   2.3529104127044679E-002
 Born           2   3.2009966000664555E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.5073876586072572     
 Born           1   3.0375582390519126E-002
 Born           2   5.4499665168725345E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8648894600405184     
 Born           1   2.9282918808433929E-002
 Born           2   5.0950024638377132E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4880200198916409     
 Born           1   2.9282918808400893E-002
 Born           2   5.0950024645103021E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7371699295381156     
 Born           1   2.9282918808424884E-002
 Born           2   5.0950024646259282E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8722806540415444     
 Born           1   3.0375582390530839E-002
 Born           2   5.4499665164614735E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9699301449528326     
 Born           1   2.9282918808410385E-002
 Born           2   5.0950024631516023E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7371699295332101     
 Born           1   2.9282918808401653E-002
 Born           2   5.0950024641030236E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9700385307403341     
 Born           1   3.0375582390515164E-002
 Born           2   5.4499665181452056E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8648894600409087     
 Born           1   2.9282918808426810E-002
 Born           2   5.0950024641081939E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7371699295380862     
 Born           1   2.9282918808401875E-002
 Born           2   5.0950024643465035E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4880200198905533     
 Born           1   2.9282918808438078E-002
 Born           2   5.0950024630670643E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8722806540414889     
 Born           1   3.0375582390525981E-002
 Born           2   5.4499665185474893E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   65.738318090436380     
 Born           1   2.3620794960886732E-002
 Born           2   3.2480713610009098E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8600626703165162     
 Born           1   3.0584332733007317E-002
 Born           2   5.5496923440792792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8262586855714855     
 Born           1   2.9479710651249477E-002
 Born           2   5.1873120621484992E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4546044584943640     
 Born           1   2.9479710651245356E-002
 Born           2   5.1873120608508176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6599594735989482     
 Born           1   2.9479710651266637E-002
 Born           2   5.1873120601244211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8337010039810369     
 Born           1   3.0584332733001152E-002
 Born           2   5.5496923435086425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9030611514349483     
 Born           1   2.9479710651242896E-002
 Born           2   5.1873120612676676E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6599594735940553     
 Born           1   2.9479710651243850E-002
 Born           2   5.1873120619282977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9031707811708909     
 Born           1   3.0584332733018110E-002
 Born           2   5.5496923419551299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8262586855718714     
 Born           1   2.9479710651257016E-002
 Born           2   5.1873120616195793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6599594735989163     
 Born           1   2.9479710651231807E-002
 Born           2   5.1873120622678603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4546044584932645     
 Born           1   2.9479710651250789E-002
 Born           2   5.1873120620994187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8337010039809836     
 Born           1   3.0584332733012691E-002
 Born           2   5.5496923430346253E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   787.46903241333234     
 Born           1   2.3620794960886732E-002
 Born           2   3.2480713610009098E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.8600626703165162     
 Born           1   3.0584332733007317E-002
 Born           2   5.5496923440792792E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8262586855714855     
 Born           1   2.9479710651249477E-002
 Born           2   5.1873120621484992E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4546044584943640     
 Born           1   2.9479710651245356E-002
 Born           2   5.1873120608508176E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6599594735989482     
 Born           1   2.9479710651266637E-002
 Born           2   5.1873120601244211E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8337010039810369     
 Born           1   3.0584332733001152E-002
 Born           2   5.5496923435086425E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9030611514349483     
 Born           1   2.9479710651242896E-002
 Born           2   5.1873120612676676E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6599594735940553     
 Born           1   2.9479710651243850E-002
 Born           2   5.1873120619282977E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9031707811708909     
 Born           1   3.0584332733018110E-002
 Born           2   5.5496923419551299E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8262586855718714     
 Born           1   2.9479710651257016E-002
 Born           2   5.1873120616195793E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6599594735989163     
 Born           1   2.9479710651231807E-002
 Born           2   5.1873120622678603E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4546044584932645     
 Born           1   2.9479710651250789E-002
 Born           2   5.1873120620994187E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8337010039809836     
 Born           1   3.0584332733012691E-002
 Born           2   5.5496923430346253E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   64.828128601020595     
 Born           1   2.3438204453147218E-002
 Born           2   3.2555533944980910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9807634928298370     
 Born           1   3.0445513883527606E-002
 Born           2   5.5832046270773458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7593771613693159     
 Born           1   2.9341735912576643E-002
 Born           2   5.2177814997933078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3966421093464936     
 Born           1   2.9341735912559848E-002
 Born           2   5.2177815003438020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5261606653872422     
 Born           1   2.9341735912575648E-002
 Born           2   5.2177815005432193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7667837515470799     
 Born           1   3.0445513883537462E-002
 Born           2   5.5832046261578420E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7871702816996065     
 Born           1   2.9341735912553214E-002
 Born           2   5.2177814999833631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5261606653824185     
 Born           1   2.9341735912557513E-002
 Born           2   5.2177814999626609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7872798356401791     
 Born           1   3.0445513883527904E-002
 Born           2   5.5832046268905852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7593771613696889     
 Born           1   2.9341735912578722E-002
 Born           2   5.2177814993822665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5261606653872093     
 Born           1   2.9341735912558658E-002
 Born           2   5.2177814996148922E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3966421093453900     
 Born           1   2.9341735912581136E-002
 Born           2   5.2177814991761725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7667837515470266     
 Born           1   3.0445513883548485E-002
 Born           2   5.5832046258399079E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   748.05758237935697     
 Born           1   2.3438204453147218E-002
 Born           2   3.2555533944980910E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.9807634928298370     
 Born           1   3.0445513883527606E-002
 Born           2   5.5832046270773458E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7593771613693159     
 Born           1   2.9341735912576643E-002
 Born           2   5.2177814997933078E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3966421093464936     
 Born           1   2.9341735912559848E-002
 Born           2   5.2177815003438020E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5261606653872422     
 Born           1   2.9341735912575648E-002
 Born           2   5.2177815005432193E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7667837515470799     
 Born           1   3.0445513883537462E-002
 Born           2   5.5832046261578420E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7871702816996065     
 Born           1   2.9341735912553214E-002
 Born           2   5.2177814999833631E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5261606653824185     
 Born           1   2.9341735912557513E-002
 Born           2   5.2177814999626609E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7872798356401791     
 Born           1   3.0445513883527904E-002
 Born           2   5.5832046268905852E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7593771613696889     
 Born           1   2.9341735912578722E-002
 Born           2   5.2177814993822665E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5261606653872093     
 Born           1   2.9341735912558658E-002
 Born           2   5.2177814996148922E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3966421093453900     
 Born           1   2.9341735912581136E-002
 Born           2   5.2177814991761725E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7667837515470266     
 Born           1   3.0445513883548485E-002
 Born           2   5.5832046258399079E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   60.832288880325663     
 Born           1   2.3033263275583485E-002
 Born           2   3.2288750453096461E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8924423905580330     
 Born           1   3.0014960134317786E-002
 Born           2   5.5575717476561136E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6720503429788978     
 Born           1   2.8923022450000252E-002
 Born           2   5.1930602971536727E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3209061540030542     
 Born           1   2.8923022449987335E-002
 Born           2   5.1930602965218173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3513983574348254     
 Born           1   2.8923022450002011E-002
 Born           2   5.1930602961252812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6793482920400260     
 Born           1   3.0014960134315150E-002
 Born           2   5.5575717476415826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6357920187032304     
 Born           1   2.8923022449972462E-002
 Born           2   5.1930602977286292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3513983574301065     
 Born           1   2.8923022449979838E-002
 Born           2   5.1930602965505629E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6359003615757493     
 Born           1   3.0014960134311722E-002
 Born           2   5.5575717477023264E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6720503429792668     
 Born           1   2.8923022450010639E-002
 Born           2   5.1930602962918309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3513983574347961     
 Born           1   2.8923022449983744E-002
 Born           2   5.1930602964469735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3209061540019631     
 Born           1   2.8923022450006504E-002
 Born           2   5.1930602962783468E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6793482920399745     
 Born           1   3.0014960134326689E-002
 Born           2   5.5575717470703470E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   707.49820585244356     
 Born           1   2.3033263275583485E-002
 Born           2   3.2288750453096461E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.8924423905580330     
 Born           1   3.0014960134317786E-002
 Born           2   5.5575717476561136E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6720503429788978     
 Born           1   2.8923022450000252E-002
 Born           2   5.1930602971536727E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3209061540030542     
 Born           1   2.8923022449987335E-002
 Born           2   5.1930602965218173E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3513983574348254     
 Born           1   2.8923022450002011E-002
 Born           2   5.1930602961252812E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6793482920400260     
 Born           1   3.0014960134315150E-002
 Born           2   5.5575717476415826E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6357920187032304     
 Born           1   2.8923022449972462E-002
 Born           2   5.1930602977286292E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3513983574301065     
 Born           1   2.8923022449979838E-002
 Born           2   5.1930602965505629E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6359003615757493     
 Born           1   3.0014960134311722E-002
 Born           2   5.5575717477023264E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6720503429792668     
 Born           1   2.8923022450010639E-002
 Born           2   5.1930602962918309E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3513983574347961     
 Born           1   2.8923022449983744E-002
 Born           2   5.1930602964469735E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3209061540019631     
 Born           1   2.8923022450006504E-002
 Born           2   5.1930602962783468E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6793482920399745     
 Born           1   3.0014960134326689E-002
 Born           2   5.5575717470703470E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.364337185769081     
 Born           1   2.2496381947191332E-002
 Born           2   3.1793526327984877E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6604454895838590     
 Born           1   2.9400506010170371E-002
 Born           2   5.4902832079296751E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5758805998907102     
 Born           1   2.8327648651896367E-002
 Born           2   5.1295242730580240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2374700167755330     
 Born           1   2.8327648651875967E-002
 Born           2   5.1295242738399249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1589041944559817     
 Born           1   2.8327648651901228E-002
 Born           2   5.1295242733304494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5830238992430492     
 Born           1   2.9400506010164064E-002
 Born           2   5.4902832081892948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4690507293118387     
 Born           1   2.8327648651873798E-002
 Born           2   5.1295242739984081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1589041944513987     
 Born           1   2.8327648651875922E-002
 Born           2   5.1295242744561528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4691571107290047     
 Born           1   2.9400506010158908E-002
 Born           2   5.4902832082755851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5758805998910606     
 Born           1   2.8327648651892967E-002
 Born           2   5.1295242744489388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1589041944559435     
 Born           1   2.8327648651877722E-002
 Born           2   5.1295242737627168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2374700167744606     
 Born           1   2.8327648651899764E-002
 Born           2   5.1295242727292207E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5830238992429915     
 Born           1   2.9400506010164178E-002
 Born           2   5.4902832083283708E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   669.09112015647713     
 Born           1   2.2496381947191332E-002
 Born           2   3.1793526327984877E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6604454895838590     
 Born           1   2.9400506010170371E-002
 Born           2   5.4902832079296751E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5758805998907102     
 Born           1   2.8327648651896367E-002
 Born           2   5.1295242730580240E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2374700167755330     
 Born           1   2.8327648651875967E-002
 Born           2   5.1295242738399249E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1589041944559817     
 Born           1   2.8327648651901228E-002
 Born           2   5.1295242733304494E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5830238992430492     
 Born           1   2.9400506010164064E-002
 Born           2   5.4902832081892948E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4690507293118387     
 Born           1   2.8327648651873798E-002
 Born           2   5.1295242739984081E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1589041944513987     
 Born           1   2.8327648651875922E-002
 Born           2   5.1295242744561528E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4691571107290047     
 Born           1   2.9400506010158908E-002
 Born           2   5.4902832082755851E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5758805998910606     
 Born           1   2.8327648651892967E-002
 Born           2   5.1295242744489388E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1589041944559435     
 Born           1   2.8327648651877722E-002
 Born           2   5.1295242737627168E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2374700167744606     
 Born           1   2.8327648651899764E-002
 Born           2   5.1295242727292207E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5830238992429915     
 Born           1   2.9400506010164178E-002
 Born           2   5.4902832083283708E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.306330786917265     
 Born           1   2.1928134704305043E-002
 Born           2   3.1203860475921201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3696538637800604     
 Born           1   2.8727768468302908E-002
 Born           2   5.4032493569598055E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4829801570572076     
 Born           1   2.7676749534342918E-002
 Born           2   5.0476648648330478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1568527149084455     
 Born           1   2.7676749534338414E-002
 Born           2   5.0476648645809464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9729340202010555     
 Born           1   2.7676749534340184E-002
 Born           2   5.0476648646954951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4899541908796503     
 Born           1   2.8727768468319120E-002
 Born           2   5.4032493567722975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3079584193339358     
 Born           1   2.7676749534331566E-002
 Born           2   5.0476648644350989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9729340201966084     
 Born           1   2.7676749534334726E-002
 Born           2   5.0476648637841656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3080625497760021     
 Born           1   2.8727768468315328E-002
 Born           2   5.4032493572888798E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4829801570575385     
 Born           1   2.7676749534349638E-002
 Born           2   5.0476648647735861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9729340202010270     
 Born           1   2.7676749534324679E-002
 Born           2   5.0476648646200367E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1568527149073962     
 Born           1   2.7676749534345717E-002
 Born           2   5.0476648643652912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4899541908795948     
 Born           1   2.8727768468309999E-002
 Born           2   5.4032493585026157E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   635.62879121308458     
 Born           1   2.1928134704305043E-002
 Born           2   3.1203860475921201E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3696538637800604     
 Born           1   2.8727768468302908E-002
 Born           2   5.4032493569598055E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4829801570572076     
 Born           1   2.7676749534342918E-002
 Born           2   5.0476648648330478E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1568527149084455     
 Born           1   2.7676749534338414E-002
 Born           2   5.0476648645809464E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9729340202010555     
 Born           1   2.7676749534340184E-002
 Born           2   5.0476648646954951E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4899541908796503     
 Born           1   2.8727768468319120E-002
 Born           2   5.4032493567722975E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3079584193339358     
 Born           1   2.7676749534331566E-002
 Born           2   5.0476648644350989E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9729340201966084     
 Born           1   2.7676749534334726E-002
 Born           2   5.0476648637841656E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3080625497760021     
 Born           1   2.8727768468315328E-002
 Born           2   5.4032493572888798E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4829801570575385     
 Born           1   2.7676749534349638E-002
 Born           2   5.0476648647735861E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9729340202010270     
 Born           1   2.7676749534324679E-002
 Born           2   5.0476648646200367E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1568527149073962     
 Born           1   2.7676749534345717E-002
 Born           2   5.0476648643652912E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4899541908795948     
 Born           1   2.8727768468309999E-002
 Born           2   5.4032493585026157E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.481311828845712     
 Born           1   2.1416281120041885E-002
 Born           2   3.0641314909047610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0896504904487081     
 Born           1   2.8109992172400004E-002
 Born           2   5.3170741666219719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4034775349350217     
 Born           1   2.7079470443972374E-002
 Born           2   4.9667396933226180E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0878523792852675     
 Born           1   2.7079470443961820E-002
 Born           2   4.9667396929751299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8137732605403922     
 Born           1   2.7079470443972211E-002
 Born           2   4.9667396928017748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4102960716145492     
 Born           1   2.8109992172406961E-002
 Born           2   5.3170741662741537E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1700879381561196     
 Born           1   2.7079470443955651E-002
 Born           2   4.9667396929514841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8137732605360641     
 Born           1   2.7079470443953323E-002
 Born           2   4.9667396930147832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1701899515704968     
 Born           1   2.8109992172400077E-002
 Born           2   5.3170741664631877E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4034775349353446     
 Born           1   2.7079470443981641E-002
 Born           2   4.9667396926472082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8137732605403594     
 Born           1   2.7079470443959926E-002
 Born           2   4.9667396929599165E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0878523792842376     
 Born           1   2.7079470443973370E-002
 Born           2   4.9667396931021645E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4102960716144954     
 Born           1   2.8109992172400459E-002
 Born           2   5.3170741671991828E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   608.99335449572084     
 Born           1   2.1416281120041885E-002
 Born           2   3.0641314909047610E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.0896504904487081     
 Born           1   2.8109992172400004E-002
 Born           2   5.3170741666219719E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4034775349350217     
 Born           1   2.7079470443972374E-002
 Born           2   4.9667396933226180E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0878523792852675     
 Born           1   2.7079470443961820E-002
 Born           2   4.9667396929751299E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8137732605403922     
 Born           1   2.7079470443972211E-002
 Born           2   4.9667396928017748E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4102960716145492     
 Born           1   2.8109992172406961E-002
 Born           2   5.3170741662741537E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1700879381561196     
 Born           1   2.7079470443955651E-002
 Born           2   4.9667396929514841E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8137732605360641     
 Born           1   2.7079470443953323E-002
 Born           2   4.9667396930147832E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1701899515704968     
 Born           1   2.8109992172400077E-002
 Born           2   5.3170741664631877E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4034775349353446     
 Born           1   2.7079470443981641E-002
 Born           2   4.9667396926472082E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8137732605403594     
 Born           1   2.7079470443959926E-002
 Born           2   4.9667396929599165E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0878523792842376     
 Born           1   2.7079470443973370E-002
 Born           2   4.9667396931021645E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4102960716144954     
 Born           1   2.8109992172400459E-002
 Born           2   5.3170741671991828E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.464159583910025     
 Born           1   2.1025320484345706E-002
 Born           2   3.0198004671282514E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8675668408392649     
 Born           1   2.7632614310627208E-002
 Born           2   5.2478019854686845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3445408732822894     
 Born           1   2.6618121261340586E-002
 Born           2   4.9017379744819230E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0366968590698415     
 Born           1   2.6618121261320873E-002
 Born           2   4.9017379744576647E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6957796967686214     
 Born           1   2.6618121261343580E-002
 Born           2   4.9017379742869936E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3512391824675878     
 Born           1   2.7632614310622385E-002
 Born           2   5.2478019862311009E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0678773209808572     
 Born           1   2.6618121261321442E-002
 Born           2   4.9017379748454662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6957796967643874     
 Born           1   2.6618121261317355E-002
 Born           2   4.9017379749695606E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0679776762534541     
 Born           1   2.7632614310621816E-002
 Born           2   5.2478019858952754E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3445408732826127     
 Born           1   2.6618121261334376E-002
 Born           2   4.9017379748071491E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6957796967685930     
 Born           1   2.6618121261319308E-002
 Born           2   4.9017379749638299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0366968590688290     
 Born           1   2.6618121261335847E-002
 Born           2   4.9017379745455237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3512391824675380     
 Born           1   2.7632614310617479E-002
 Born           2   5.2478019855352410E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   590.20273065778372     
 Born           1   2.1025320484345706E-002
 Born           2   3.0198004671282514E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.8675668408392649     
 Born           1   2.7632614310627208E-002
 Born           2   5.2478019854686845E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3445408732822894     
 Born           1   2.6618121261340586E-002
 Born           2   4.9017379744819230E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0366968590698415     
 Born           1   2.6618121261320873E-002
 Born           2   4.9017379744576647E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6957796967686214     
 Born           1   2.6618121261343580E-002
 Born           2   4.9017379742869936E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3512391824675878     
 Born           1   2.7632614310622385E-002
 Born           2   5.2478019862311009E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0678773209808572     
 Born           1   2.6618121261321442E-002
 Born           2   4.9017379748454662E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6957796967643874     
 Born           1   2.6618121261317355E-002
 Born           2   4.9017379749695606E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0679776762534541     
 Born           1   2.7632614310621816E-002
 Born           2   5.2478019858952754E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3445408732826127     
 Born           1   2.6618121261334376E-002
 Born           2   4.9017379748071491E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6957796967685930     
 Born           1   2.6618121261319308E-002
 Born           2   4.9017379749638299E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0366968590688290     
 Born           1   2.6618121261335847E-002
 Born           2   4.9017379745455237E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3512391824675380     
 Born           1   2.7632614310617479E-002
 Born           2   5.2478019855352410E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.557596410492188     
 Born           1   2.0795942718253770E-002
 Born           2   2.9933568540972754E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7350665000618157     
 Born           1   2.7350691731583020E-002
 Born           2   5.2060432483040225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3105279869398276     
 Born           1   2.6345724692409270E-002
 Born           2   4.8625688122197864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0071730783718307     
 Born           1   2.6345724692390358E-002
 Born           2   4.8625688131087644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6276828798605285     
 Born           1   2.6345724692405759E-002
 Born           2   4.8625688128332591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3171552592274050     
 Born           1   2.7350691731577594E-002
 Born           2   5.2060432482189180E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0088890176163190     
 Born           1   2.6345724692389098E-002
 Born           2   4.8625688128687850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6276828798563381     
 Born           1   2.6345724692382569E-002
 Born           2   4.8625688127358029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0089883863630105     
 Born           1   2.7350691731581962E-002
 Born           2   5.2060432488984702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3105279869401438     
 Born           1   2.6345724692403340E-002
 Born           2   4.8625688127437847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6276828798605081     
 Born           1   2.6345724692385056E-002
 Born           2   4.8625688128225682E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0071730783708248     
 Born           1   2.6345724692400412E-002
 Born           2   4.8625688128592109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3171552592273583     
 Born           1   2.7350691731571758E-002
 Born           2   5.2060432481526848E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   579.68296576001626     
 Born           1   2.0795942718253770E-002
 Born           2   2.9933568540972754E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.7350665000618157     
 Born           1   2.7350691731583020E-002
 Born           2   5.2060432483040225E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3105279869398276     
 Born           1   2.6345724692409270E-002
 Born           2   4.8625688122197864E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0071730783718307     
 Born           1   2.6345724692390358E-002
 Born           2   4.8625688131087644E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6276828798605285     
 Born           1   2.6345724692405759E-002
 Born           2   4.8625688128332591E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3171552592274050     
 Born           1   2.7350691731577594E-002
 Born           2   5.2060432482189180E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0088890176163190     
 Born           1   2.6345724692389098E-002
 Born           2   4.8625688128687850E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6276828798563381     
 Born           1   2.6345724692382569E-002
 Born           2   4.8625688127358029E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0089883863630105     
 Born           1   2.7350691731581962E-002
 Born           2   5.2060432488984702E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3105279869401438     
 Born           1   2.6345724692403340E-002
 Born           2   4.8625688127437847E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6276828798605081     
 Born           1   2.6345724692385056E-002
 Born           2   4.8625688128225682E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0071730783708248     
 Born           1   2.6345724692400412E-002
 Born           2   4.8625688128592109E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3171552592273583     
 Born           1   2.7350691731571758E-002
 Born           2   5.2060432481526848E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.277150702020833     
 Born           1   1.9873217146906558E-002
 Born           2   2.8844506044119078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1927115482146409     
 Born           1   2.6205293846007682E-002
 Born           2   5.0314447108548766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1769759420221511     
 Born           1   2.5239378323778604E-002
 Born           2   4.6988843076231160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8912387163319826     
 Born           1   2.5239378323763457E-002
 Born           2   4.6988843071864427E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3602898337103086     
 Born           1   2.5239378323777685E-002
 Born           2   4.6988843074921471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1833142860601691     
 Born           1   2.6205293846004396E-002
 Born           2   5.0314447103648809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7772608469354174     
 Born           1   2.5239378323759915E-002
 Born           2   4.6988843076349067E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3602898337063385     
 Born           1   2.5239378323759276E-002
 Born           2   4.6988843078581297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7773561629639798     
 Born           1   2.6205293846000666E-002
 Born           2   5.0314447103146959E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1769759420224539     
 Born           1   2.5239378323774039E-002
 Born           2   4.6988843081660973E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3602898337102847     
 Born           1   2.5239378323754998E-002
 Born           2   4.6988843078315817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8912387163310225     
 Born           1   2.5239378323778403E-002
 Born           2   4.6988843078309339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1833142860601242     
 Born           1   2.6205293846002207E-002
 Born           2   5.0314447101221842E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   540.38913339617341     
 Born           1   1.9873217146906558E-002
 Born           2   2.8844506044119078E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.1927115482146409     
 Born           1   2.6205293846007682E-002
 Born           2   5.0314447108548766E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1769759420221511     
 Born           1   2.5239378323778604E-002
 Born           2   4.6988843076231160E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8912387163319826     
 Born           1   2.5239378323763457E-002
 Born           2   4.6988843071864427E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.3602898337103086     
 Born           1   2.5239378323777685E-002
 Born           2   4.6988843074921471E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1833142860601691     
 Born           1   2.6205293846004396E-002
 Born           2   5.0314447103648809E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.7772608469354174     
 Born           1   2.5239378323759915E-002
 Born           2   4.6988843076349067E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.3602898337063385     
 Born           1   2.5239378323759276E-002
 Born           2   4.6988843078581297E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.7773561629639798     
 Born           1   2.6205293846000666E-002
 Born           2   5.0314447103146959E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1769759420224539     
 Born           1   2.5239378323774039E-002
 Born           2   4.6988843081660973E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.3602898337102847     
 Born           1   2.5239378323754998E-002
 Born           2   4.6988843078315817E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8912387163310225     
 Born           1   2.5239378323778403E-002
 Born           2   4.6988843078309339E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1833142860601242     
 Born           1   2.6205293846002207E-002
 Born           2   5.0314447101221842E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.57121031994481     
 Born           1   1.6565664031548778E-002
 Born           2   2.4733997991599817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2606545641136071     
 Born           1   2.1999509102095426E-002
 Born           2   4.3499132276041355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7252492363390592     
 Born           1   2.1179844501786334E-002
 Born           2   4.0606400759949576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4990224012369140     
 Born           1   2.1179844501770507E-002
 Born           2   4.0606400763204785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4557689892631887     
 Born           1   2.1179844501790463E-002
 Born           2   4.0606400763018898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7305202448178409     
 Born           1   2.1999509102091419E-002
 Born           2   4.3499132271302816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9937127436530244     
 Born           1   2.1179844501767613E-002
 Born           2   4.0606400758204356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4557689892599575     
 Born           1   2.1179844501770410E-002
 Born           2   4.0606400763368133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9937927380417961     
 Born           1   2.1999509102091391E-002
 Born           2   4.3499132272896085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7252492363392915     
 Born           1   2.1179844501785790E-002
 Born           2   4.0606400766102281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4557689892631673     
 Born           1   2.1179844501771228E-002
 Born           2   4.0606400759807031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4990224012361062     
 Born           1   2.1179844501784680E-002
 Born           2   4.0606400758713233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7305202448177972     
 Born           1   2.1999509102092397E-002
 Born           2   4.3499132273168213E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   426.74341949357728     
 Born           1   1.6565664031548778E-002
 Born           2   2.4733997991599817E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2606545641136071     
 Born           1   2.1999509102095426E-002
 Born           2   4.3499132276041355E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7252492363390592     
 Born           1   2.1179844501786334E-002
 Born           2   4.0606400759949576E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4990224012369140     
 Born           1   2.1179844501770507E-002
 Born           2   4.0606400763204785E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4557689892631887     
 Born           1   2.1179844501790463E-002
 Born           2   4.0606400763018898E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7305202448178409     
 Born           1   2.1999509102091419E-002
 Born           2   4.3499132271302816E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9937127436530244     
 Born           1   2.1179844501767613E-002
 Born           2   4.0606400758204356E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4557689892599575     
 Born           1   2.1179844501770410E-002
 Born           2   4.0606400763368133E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9937927380417961     
 Born           1   2.1999509102091391E-002
 Born           2   4.3499132272896085E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7252492363392915     
 Born           1   2.1179844501785790E-002
 Born           2   4.0606400766102281E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4557689892631673     
 Born           1   2.1179844501771228E-002
 Born           2   4.0606400759807031E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4990224012361062     
 Born           1   2.1179844501784680E-002
 Born           2   4.0606400758713233E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7305202448177972     
 Born           1   2.1999509102092397E-002
 Born           2   4.3499132273168213E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   91.839146525229211     
 Born           1   1.3401737127737663E-002
 Born           2   2.0623446781578797E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5834162019476965     
 Born           1   1.7888314877080012E-002
 Born           2   3.6491947633447210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3189726703483937     
 Born           1   1.7214071417963120E-002
 Born           2   3.4049742119377200E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1461797182679643     
 Born           1   1.7214071417953350E-002
 Born           2   3.4049742116106359E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6421553187644906     
 Born           1   1.7214071417967994E-002
 Born           2   3.4049742114820800E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3231832563283799     
 Born           1   1.7888314877087814E-002
 Born           2   3.6491947633312329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2889022891189716     
 Born           1   1.7214071417954911E-002
 Born           2   3.4049742117448784E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6421553187619522     
 Born           1   1.7214071417951445E-002
 Born           2   3.4049742120298013E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2889666989815316     
 Born           1   1.7888314877083943E-002
 Born           2   3.6491947635015129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3189726703485714     
 Born           1   1.7214071417967419E-002
 Born           2   3.4049742120530744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6421553187644662     
 Born           1   1.7214071417953412E-002
 Born           2   3.4049742119986488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1461797182673086     
 Born           1   1.7214071417967797E-002
 Born           2   3.4049742120113414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3231832563283421     
 Born           1   1.7888314877081680E-002
 Born           2   3.6491947635646081E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   347.30112538412749     
 Born           1   1.3401737127737663E-002
 Born           2   2.0623446781578797E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5834162019476965     
 Born           1   1.7888314877080012E-002
 Born           2   3.6491947633447210E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3189726703483937     
 Born           1   1.7214071417963120E-002
 Born           2   3.4049742119377200E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1461797182679643     
 Born           1   1.7214071417953350E-002
 Born           2   3.4049742116106359E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.6421553187644906     
 Born           1   1.7214071417967994E-002
 Born           2   3.4049742114820800E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3231832563283799     
 Born           1   1.7888314877087814E-002
 Born           2   3.6491947633312329E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2889022891189716     
 Born           1   1.7214071417954911E-002
 Born           2   3.4049742117448784E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.6421553187619522     
 Born           1   1.7214071417951445E-002
 Born           2   3.4049742120298013E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2889666989815316     
 Born           1   1.7888314877083943E-002
 Born           2   3.6491947635015129E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3189726703485714     
 Born           1   1.7214071417967419E-002
 Born           2   3.4049742120530744E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.6421553187644662     
 Born           1   1.7214071417953412E-002
 Born           2   3.4049742119986488E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1461797182673086     
 Born           1   1.7214071417967797E-002
 Born           2   3.4049742120113414E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3231832563283421     
 Born           1   1.7888314877081680E-002
 Born           2   3.6491947635646081E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.629712105746595     
 Born           1   1.3192188444047096E-002
 Born           2   2.0522392083449842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7461657463659046     
 Born           1   1.7652381046240076E-002
 Born           2   3.6402489505449773E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2574287043420032     
 Born           1   1.6984010448310750E-002
 Born           2   3.3961668148966474E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0928386685222828     
 Born           1   1.6984010448298864E-002
 Born           2   3.3961668148474816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5190294069100458     
 Born           1   1.6984010448311503E-002
 Born           2   3.3961668148516524E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2616013188521567     
 Born           1   1.7652381046234747E-002
 Born           2   3.6402489509291766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1822546047061104     
 Born           1   1.6984010448300578E-002
 Born           2   3.3961668148107617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5190294069075700     
 Born           1   1.6984010448295769E-002
 Born           2   3.3961668150623603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1823188807261520     
 Born           1   1.7652381046241613E-002
 Born           2   3.6402489508564740E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2574287043421819     
 Born           1   1.6984010448304585E-002
 Born           2   3.3961668151476220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5190294069100183     
 Born           1   1.6984010448293393E-002
 Born           2   3.3961668151508942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0928386685216300     
 Born           1   1.6984010448306077E-002
 Born           2   3.3961668152455051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2616013188521282     
 Born           1   1.7652381046238400E-002
 Born           2   3.6402489509968599E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   322.75993248741952     
 Born           1   1.3192188444047096E-002
 Born           2   2.0522392083449842E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7461657463659046     
 Born           1   1.7652381046240076E-002
 Born           2   3.6402489505449773E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2574287043420032     
 Born           1   1.6984010448310750E-002
 Born           2   3.3961668148966474E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0928386685222828     
 Born           1   1.6984010448298864E-002
 Born           2   3.3961668148474816E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.5190294069100458     
 Born           1   1.6984010448311503E-002
 Born           2   3.3961668148516524E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2616013188521567     
 Born           1   1.7652381046234747E-002
 Born           2   3.6402489509291766E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1822546047061104     
 Born           1   1.6984010448300578E-002
 Born           2   3.3961668148107617E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.5190294069075700     
 Born           1   1.6984010448295769E-002
 Born           2   3.3961668150623603E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1823188807261520     
 Born           1   1.7652381046241613E-002
 Born           2   3.6402489508564740E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2574287043421819     
 Born           1   1.6984010448304585E-002
 Born           2   3.3961668151476220E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.5190294069100183     
 Born           1   1.6984010448293393E-002
 Born           2   3.3961668151508942E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0928386685216300     
 Born           1   1.6984010448306077E-002
 Born           2   3.3961668152455051E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2616013188521282     
 Born           1   1.7652381046238400E-002
 Born           2   3.6402489509968599E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.271267403214672     
 Born           1   1.4146139859543915E-002
 Born           2   2.2154446464686769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8488412816449609     
 Born           1   1.8990357502959163E-002
 Born           2   3.9406682327962891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3012260922158310     
 Born           1   1.8268998721672650E-002
 Born           2   3.6762521313135575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1311351473427946     
 Born           1   1.8268998721657118E-002
 Born           2   3.6762521308814108E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6070315429929969     
 Born           1   1.8268998721670482E-002
 Born           2   3.6762521307786176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3058060005679093     
 Born           1   1.8990357502954896E-002
 Born           2   3.9406682325490178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2585191228492354     
 Born           1   1.8268998721660244E-002
 Born           2   3.6762521307542915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6070315429903528     
 Born           1   1.8268998721660400E-002
 Born           2   3.6762521307024978E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2585903938455409     
 Born           1   1.8990357502955312E-002
 Born           2   3.9406682322037740E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3012260922160113     
 Born           1   1.8268998721679929E-002
 Born           2   3.6762521302939602E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6070315429929778     
 Born           1   1.8268998721662148E-002
 Born           2   3.6762521308046493E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1311351473420688     
 Born           1   1.8268998721668286E-002
 Born           2   3.6762521317550649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3058060005678782     
 Born           1   1.8990357502952356E-002
 Born           2   3.9406682326051531E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.64185478628650     
 Born           1   1.4146139859543915E-002
 Born           2   2.2154446464686769E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8488412816449609     
 Born           1   1.8990357502959163E-002
 Born           2   3.9406682327962891E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3012260922158310     
 Born           1   1.8268998721672650E-002
 Born           2   3.6762521313135575E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1311351473427946     
 Born           1   1.8268998721657118E-002
 Born           2   3.6762521308814108E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.6070315429929969     
 Born           1   1.8268998721670482E-002
 Born           2   3.6762521307786176E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3058060005679093     
 Born           1   1.8990357502954896E-002
 Born           2   3.9406682325490178E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2585191228492354     
 Born           1   1.8268998721660244E-002
 Born           2   3.6762521307542915E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.6070315429903528     
 Born           1   1.8268998721660400E-002
 Born           2   3.6762521307024978E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2585903938455409     
 Born           1   1.8990357502955312E-002
 Born           2   3.9406682322037740E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3012260922160113     
 Born           1   1.8268998721679929E-002
 Born           2   3.6762521302939602E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.6070315429929778     
 Born           1   1.8268998721662148E-002
 Born           2   3.6762521308046493E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1311351473420688     
 Born           1   1.8268998721668286E-002
 Born           2   3.6762521317550649E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3058060005678782     
 Born           1   1.8990357502952356E-002
 Born           2   3.9406682326051531E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.734247564928417     
 Born           1   1.5168064568259894E-002
 Born           2   2.3891748674863778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1462447953813886     
 Born           1   2.0433385714365586E-002
 Born           2   4.2627341529014430E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3506443260649084     
 Born           1   1.9655062523071632E-002
 Born           2   3.9765391300345143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1743338052866634     
 Born           1   1.9655062523056564E-002
 Born           2   3.9765391311759766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7063133349792574     
 Born           1   1.9655062523069353E-002
 Born           2   3.9765391310464232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3556694615005087     
 Born           1   2.0433385714356711E-002
 Born           2   4.2627341539383076E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3445574719071418     
 Born           1   1.9655062523053619E-002
 Born           2   3.9765391305463275E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7063133349764117     
 Born           1   1.9655062523054975E-002
 Born           2   3.9765391308250874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3446363748582466     
 Born           1   2.0433385714363799E-002
 Born           2   4.2627341529814436E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3506443260651018     
 Born           1   1.9655062523068347E-002
 Born           2   3.9765391309929795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7063133349792312     
 Born           1   1.9655062523052776E-002
 Born           2   3.9765391306557594E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1743338052858572     
 Born           1   1.9655062523072166E-002
 Born           2   3.9765391307902310E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3556694615004752     
 Born           1   2.0433385714360573E-002
 Born           2   4.2627341533767031E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.51318302801394     
 Born           1   1.5168064568259894E-002
 Born           2   2.3891748674863778E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1462447953813886     
 Born           1   2.0433385714365586E-002
 Born           2   4.2627341529014430E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3506443260649084     
 Born           1   1.9655062523071632E-002
 Born           2   3.9765391300345143E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1743338052866634     
 Born           1   1.9655062523056564E-002
 Born           2   3.9765391311759766E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7063133349792574     
 Born           1   1.9655062523069353E-002
 Born           2   3.9765391310464232E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3556694615005087     
 Born           1   2.0433385714356711E-002
 Born           2   4.2627341539383076E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3445574719071418     
 Born           1   1.9655062523053619E-002
 Born           2   3.9765391305463275E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7063133349764117     
 Born           1   1.9655062523054975E-002
 Born           2   3.9765391308250874E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3446363748582466     
 Born           1   2.0433385714363799E-002
 Born           2   4.2627341529814436E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3506443260651018     
 Born           1   1.9655062523068347E-002
 Born           2   3.9765391309929795E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7063133349792312     
 Born           1   1.9655062523052776E-002
 Born           2   3.9765391306557594E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1743338052858572     
 Born           1   1.9655062523072166E-002
 Born           2   3.9765391307902310E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3556694615004752     
 Born           1   2.0433385714360573E-002
 Born           2   4.2627341533767031E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.960127856518731     
 Born           1   1.6208499769503580E-002
 Born           2   2.5651207243810243E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5987839112002185     
 Born           1   2.1914474678553359E-002
 Born           2   4.5916399562663316E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4035008676929039     
 Born           1   2.1077847079967741E-002
 Born           2   4.2832218866244822E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2205249464024359     
 Born           1   2.1077847079949415E-002
 Born           2   4.2832218869778969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8124879567061947     
 Born           1   2.1077847079965708E-002
 Born           2   4.2832218867103402E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4089874185793909     
 Born           1   2.1914474678551957E-002
 Born           2   4.5916399559844465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4365678181366741     
 Born           1   2.1077847079951528E-002
 Born           2   4.2832218868570158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8124879567031433     
 Born           1   2.1077847079948277E-002
 Born           2   4.2832218872429721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4366546149173587     
 Born           1   2.1914474678557252E-002
 Born           2   4.5916399556572966E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4035008676931002     
 Born           1   2.1077847079968431E-002
 Born           2   4.2832218870166517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8124879567061649     
 Born           1   2.1077847079951174E-002
 Born           2   4.2832218868468785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2205249464015413     
 Born           1   2.1077847079970704E-002
 Born           2   4.2832218869611731E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4089874185793456     
 Born           1   2.1914474678549872E-002
 Born           2   4.5916399560297201E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.87406584739995     
 Born           1   1.6208499769503580E-002
 Born           2   2.5651207243810243E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.5987839112002185     
 Born           1   2.1914474678553359E-002
 Born           2   4.5916399562663316E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4035008676929039     
 Born           1   2.1077847079967741E-002
 Born           2   4.2832218866244822E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2205249464024359     
 Born           1   2.1077847079949415E-002
 Born           2   4.2832218869778969E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8124879567061947     
 Born           1   2.1077847079965708E-002
 Born           2   4.2832218867103402E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4089874185793909     
 Born           1   2.1914474678551957E-002
 Born           2   4.5916399559844465E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4365678181366741     
 Born           1   2.1077847079951528E-002
 Born           2   4.2832218868570158E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8124879567031433     
 Born           1   2.1077847079948277E-002
 Born           2   4.2832218872429721E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4366546149173587     
 Born           1   2.1914474678557252E-002
 Born           2   4.5916399556572966E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4035008676931002     
 Born           1   2.1077847079968431E-002
 Born           2   4.2832218870166517E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8124879567061649     
 Born           1   2.1077847079951174E-002
 Born           2   4.2832218868468785E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2205249464015413     
 Born           1   2.1077847079970704E-002
 Born           2   4.2832218869611731E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4089874185793456     
 Born           1   2.1914474678549872E-002
 Born           2   4.5916399560297201E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.598158545763219     
 Born           1   1.7180302192641751E-002
 Born           2   2.7287693824229831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.091422951954218     
 Born           1   2.3310493044141265E-002
 Born           2   4.9004080576895159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4551653577783454     
 Born           1   2.2419036512644375E-002
 Born           2   4.5711425626071710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2656623383782319     
 Born           1   2.2419036512638706E-002
 Born           2   4.5711425617606856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9162545037490926     
 Born           1   2.2419036512644451E-002
 Born           2   4.5711425622611669E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4610893421379350     
 Born           1   2.3310493044150334E-002
 Born           2   4.9004080571466457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5264900927712435     
 Born           1   2.2419036512636305E-002
 Born           2   4.5711425613502825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9162545037458516     
 Born           1   2.2419036512628689E-002
 Born           2   4.5711425615471682E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5265843581677863     
 Born           1   2.3310493044146684E-002
 Born           2   4.9004080573516453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4551653577785553     
 Born           1   2.2419036512647306E-002
 Born           2   4.5711425618506967E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9162545037490637     
 Born           1   2.2419036512636374E-002
 Born           2   4.5711425615191274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2656623383772618     
 Born           1   2.2419036512648600E-002
 Born           2   4.5711425625504564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4610893421378919     
 Born           1   2.3310493044160149E-002
 Born           2   4.9004080569332815E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.59355262472860     
 Born           1   1.7180302192641751E-002
 Born           2   2.7287693824229831E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.091422951954218     
 Born           1   2.3310493044141265E-002
 Born           2   4.9004080576895159E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4551653577783454     
 Born           1   2.2419036512644375E-002
 Born           2   4.5711425626071710E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2656623383782319     
 Born           1   2.2419036512638706E-002
 Born           2   4.5711425617606856E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9162545037490926     
 Born           1   2.2419036512644451E-002
 Born           2   4.5711425622611669E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4610893421379350     
 Born           1   2.3310493044150334E-002
 Born           2   4.9004080571466457E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5264900927712435     
 Born           1   2.2419036512636305E-002
 Born           2   4.5711425613502825E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9162545037458516     
 Born           1   2.2419036512628689E-002
 Born           2   4.5711425615471682E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5265843581677863     
 Born           1   2.3310493044146684E-002
 Born           2   4.9004080573516453E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4551653577785553     
 Born           1   2.2419036512647306E-002
 Born           2   4.5711425618506967E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9162545037490637     
 Born           1   2.2419036512636374E-002
 Born           2   4.5711425615191274E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2656623383772618     
 Born           1   2.2419036512648600E-002
 Born           2   4.5711425625504564E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4610893421378919     
 Born           1   2.3310493044160149E-002
 Born           2   4.9004080569332815E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   65.906326129143878     
 Born           1   1.7958979985353299E-002
 Born           2   2.8594744770304830E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.412898506301330     
 Born           1   2.4439796676407426E-002
 Born           2   5.1494075304293249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4982930983031260     
 Born           1   2.3504067495125305E-002
 Born           2   4.8033400478932086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3033320637324302     
 Born           1   2.3504067495112021E-002
 Born           2   4.8033400475451479E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0028646188611594     
 Born           1   2.3504067495130093E-002
 Born           2   4.8033400479912042E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5045715995440339     
 Born           1   2.4439796676402219E-002
 Born           2   5.1494075312201861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6015439407656804     
 Born           1   2.3504067495118096E-002
 Born           2   4.8033400474098191E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0028646188577417     
 Born           1   2.3504067495110116E-002
 Born           2   4.8033400474410170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6016442469772239     
 Born           1   2.4439796676399009E-002
 Born           2   5.1494075317452252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4982930983033242     
 Born           1   2.3504067495127668E-002
 Born           2   4.8033400480040757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0028646188611101     
 Born           1   2.3504067495103569E-002
 Born           2   4.8033400475177406E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3033320637313808     
 Born           1   2.3504067495117471E-002
 Born           2   4.8033400481946283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5045715995439757     
 Born           1   2.4439796676407118E-002
 Born           2   5.1494075302206479E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.66597757325735     
 Born           1   1.7958979985353299E-002
 Born           2   2.8594744770304830E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.412898506301330     
 Born           1   2.4439796676407426E-002
 Born           2   5.1494075304293249E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4982930983031260     
 Born           1   2.3504067495125305E-002
 Born           2   4.8033400478932086E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3033320637324302     
 Born           1   2.3504067495112021E-002
 Born           2   4.8033400475451479E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0028646188611594     
 Born           1   2.3504067495130093E-002
 Born           2   4.8033400479912042E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5045715995440339     
 Born           1   2.4439796676402219E-002
 Born           2   5.1494075312201861E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6015439407656804     
 Born           1   2.3504067495118096E-002
 Born           2   4.8033400474098191E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0028646188577417     
 Born           1   2.3504067495110116E-002
 Born           2   4.8033400474410170E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6016442469772239     
 Born           1   2.4439796676399009E-002
 Born           2   5.1494075317452252E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4982930983033242     
 Born           1   2.3504067495127668E-002
 Born           2   4.8033400480040757E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0028646188611101     
 Born           1   2.3504067495103569E-002
 Born           2   4.8033400475177406E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3033320637313808     
 Born           1   2.3504067495117471E-002
 Born           2   4.8033400481946283E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5045715995439757     
 Born           1   2.4439796676407118E-002
 Born           2   5.1494075302206479E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   70.778247114580680     
 Born           1   1.8407262710485893E-002
 Born           2   2.9345231779069757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.287885218407158     
 Born           1   2.5096840539105138E-002
 Born           2   5.2938978827293843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5241933066104205     
 Born           1   2.4135391650124710E-002
 Born           2   4.9380851415507302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3259479594143144     
 Born           1   2.4135391650109691E-002
 Born           2   4.9380851414971706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0548706429086732     
 Born           1   2.4135391650132228E-002
 Born           2   4.9380851417084898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5306773456154286     
 Born           1   2.5096840539105079E-002
 Born           2   5.2938978827608987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6466102110600214     
 Born           1   2.4135391650112283E-002
 Born           2   4.9380851412348303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0548706429051835     
 Born           1   2.4135391650112404E-002
 Born           2   4.9380851419221521E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6467140109917855     
 Born           1   2.5096840539109707E-002
 Born           2   5.2938978832737161E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5241933066106454     
 Born           1   2.4135391650125029E-002
 Born           2   4.9380851424288310E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0548706429086447     
 Born           1   2.4135391650105569E-002
 Born           2   4.9380851416856267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3259479594132464     
 Born           1   2.4135391650122615E-002
 Born           2   4.9380851420889641E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5306773456153979     
 Born           1   2.5096840539105981E-002
 Born           2   5.2938978833405165E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.20273396498067     
 Born           1   1.8407262710485893E-002
 Born           2   2.9345231779069757E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.287885218407158     
 Born           1   2.5096840539105138E-002
 Born           2   5.2938978827293843E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5241933066104205     
 Born           1   2.4135391650124710E-002
 Born           2   4.9380851415507302E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3259479594143144     
 Born           1   2.4135391650109691E-002
 Born           2   4.9380851414971706E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0548706429086732     
 Born           1   2.4135391650132228E-002
 Born           2   4.9380851417084898E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5306773456154286     
 Born           1   2.5096840539105079E-002
 Born           2   5.2938978827608987E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6466102110600214     
 Born           1   2.4135391650112283E-002
 Born           2   4.9380851412348303E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0548706429051835     
 Born           1   2.4135391650112404E-002
 Born           2   4.9380851419221521E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6467140109917855     
 Born           1   2.5096840539109707E-002
 Born           2   5.2938978832737161E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5241933066106454     
 Born           1   2.4135391650125029E-002
 Born           2   4.9380851424288310E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0548706429086447     
 Born           1   2.4135391650105569E-002
 Born           2   4.9380851416856267E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3259479594132464     
 Born           1   2.4135391650122615E-002
 Born           2   4.9380851420889641E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5306773456153979     
 Born           1   2.5096840539105981E-002
 Born           2   5.2938978833405165E-005
 end RHOVAL
10.11.2023 12:17:03:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:17:03:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71251513
          p =  0.74933535
          d =  9.54758047
          ns   9.54758047
          -------------------
          TOT 11.00610535
   ==========================
      2   s =  0.70963057
          p =  0.70585616
          d =  9.54056686
          ns   9.54056686
          -------------------
          TOT 10.95246638
   ==========================
      3   s =  0.70962279
          p =  0.70585117
          d =  9.54056660
          ns   9.54056660
          -------------------
          TOT 10.95245373
   ==========================
      4   s =  0.70962279
          p =  0.70585117
          d =  9.54056660
          ns   9.54056660
          -------------------
          TOT 10.95245373
   ==========================
      5   s =  0.70962279
          p =  0.70585117
          d =  9.54056660
          ns   9.54056660
          -------------------
          TOT 10.95245373
   ==========================
      6   s =  0.70963057
          p =  0.70585616
          d =  9.54056686
          ns   9.54056686
          -------------------
          TOT 10.95246638
   ==========================
      7   s =  0.70962279
          p =  0.70585117
          d =  9.54056660
          ns   9.54056660
          -------------------
          TOT 10.95245373
   ==========================
      8   s =  0.70962279
          p =  0.70585117
          d =  9.54056660
          ns   9.54056660
          -------------------
          TOT 10.95245373
   ==========================
      9   s =  0.70963057
          p =  0.70585616
          d =  9.54056686
          ns   9.54056686
          -------------------
          TOT 10.95246638
   ==========================
     10   s =  0.70962279
          p =  0.70585117
          d =  9.54056660
          ns   9.54056660
          -------------------
          TOT 10.95245373
   ==========================
     11   s =  0.70962279
          p =  0.70585117
          d =  9.54056660
          ns   9.54056660
          -------------------
          TOT 10.95245373
   ==========================
     12   s =  0.70962279
          p =  0.70585117
          d =  9.54056660
          ns   9.54056660
          -------------------
          TOT 10.95245373
   ==========================
     13   s =  0.70963057
          p =  0.70585616
          d =  9.54056686
          ns   9.54056686
          -------------------
          TOT 10.95246638

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

10.11.2023 12:17:03:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:17:03:  >>>>>>>>>>>>>>>>>>>>> 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 12:17:03:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:03:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.006105
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =     0.006105

  Atom    2 charge in wigner seitz cell =   28.952466
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.047534

  Atom    3 charge in wigner seitz cell =   28.952454
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.047546

  Atom    4 charge in wigner seitz cell =   28.952454
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.047546

  Atom    5 charge in wigner seitz cell =   28.952454
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.047546

  Atom    6 charge in wigner seitz cell =   28.952466
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.047534

  Atom    7 charge in wigner seitz cell =   28.952454
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.047546

  Atom    8 charge in wigner seitz cell =   28.952454
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.047546

  Atom    9 charge in wigner seitz cell =   28.952466
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.047534

  Atom   10 charge in wigner seitz cell =   28.952454
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.047546

  Atom   11 charge in wigner seitz cell =   28.952454
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.047546

  Atom   12 charge in wigner seitz cell =   28.952454
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.047546

  Atom   13 charge in wigner seitz cell =   28.952466
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.047534

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:17:03:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:03:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:03:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:03:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:17:03:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:03:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:03:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:03:  >>>>>>>>>>>>>>>>>>>>> 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 12:17:04:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:04:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:04:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:04:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:04:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:04:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  2.9451D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.1219D-02
      rms-error for atom  2 :v+ + v- =  2.7622D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  1.1394D-02
      rms-error for atom  3 :v+ + v- =  2.7616D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  1.1396D-02
      rms-error for atom  4 :v+ + v- =  2.7616D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  1.1396D-02
      rms-error for atom  5 :v+ + v- =  2.7616D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  1.1396D-02
      rms-error for atom  6 :v+ + v- =  2.7622D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  1.1394D-02
      rms-error for atom  7 :v+ + v- =  2.7616D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  1.1396D-02
      rms-error for atom  8 :v+ + v- =  2.7616D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  1.1396D-02
      rms-error for atom  9 :v+ + v- =  2.7622D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  1.1394D-02
      rms-error for atom 10 :v+ + v- =  2.7616D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  1.1396D-02
      rms-error for atom 11 :v+ + v- =  2.7616D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  1.1396D-02
      rms-error for atom 12 :v+ + v- =  2.7616D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  1.1396D-02
      rms-error for atom 13 :v+ + v- =  2.7622D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  1.1394D-02
      ITERATION   2 average rms-error : v+ + v- =  1.1715D-02
10.11.2023 12:17:04:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:04:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   7.1792480415931019E-015
 cutting pot. ispin           1 iatom           1 ilm           3 rms   3.1871458372667247E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   7.9295191349998636E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   7.3593701353219879E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   9.1946868514403971E-017
 cutting pot. ispin           1 iatom           1 ilm           7 rms   1.1563150929457097E-007
 cutting pot. ispin           1 iatom           1 ilm           8 rms   1.1304383792528454E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.6982470606079162E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   6.8970457628209590E-016
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.2373747565718894E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   6.7166914392658314E-016
 cutting pot. ispin           1 iatom           1 ilm          13 rms   4.6600369936610136E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   1.3355796037273036E-016
 cutting pot. ispin           1 iatom           1 ilm          15 rms   1.5269168425625318E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   1.6835504231386794E-016
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.9752644594255177E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.7886249232082723E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   8.2466540031370712E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   4.0707030534030270E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   4.6862231031066280E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.2794509194524716E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   1.2335746492033059E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   3.3950884043251612E-017
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.5019381923834968E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   1.2194016482393001E-017
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.2150996350721945E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   5.1641105408965570E-017
 cutting pot. ispin           1 iatom           2 ilm           9 rms   7.1073893817986437E-016
 cutting pot. ispin           1 iatom           2 ilm          10 rms   3.1868790601922829E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   9.4499076112763921E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.6391324339162396E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   4.2962054506471553E-018
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.6391324339151717E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   3.2694613195192285E-017
 cutting pot. ispin           1 iatom           2 ilm          16 rms   3.1868790602018927E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.9236421986733155E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   3.6495589549012082E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.5421058185109826E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   1.2905758821073164E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   2.9962118880660049E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   2.2637098448976909E-016
 cutting pot. ispin           1 iatom           2 ilm          24 rms   7.8865085509246600E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms   3.2089204649131799E-015
 cutting pot. ispin           1 iatom           3 ilm           5 rms   3.4822941500639056E-016
 cutting pot. ispin           1 iatom           3 ilm           6 rms   9.5971497416965789E-016
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1078119646640189E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.5012939256418848E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.3821143569963254E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   2.7822408683374594E-016
 cutting pot. ispin           1 iatom           3 ilm          11 rms   1.2851983137272767E-016
 cutting pot. ispin           1 iatom           3 ilm          12 rms   2.4675424210070557E-016
 cutting pot. ispin           1 iatom           3 ilm          13 rms   3.7614780011135674E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   2.9877832690125604E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.0386508601013955E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   3.8036650369881761E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   8.1815130350599651E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   8.7516411840601075E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   5.7210537643712632E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   3.0881513526198800E-017
 cutting pot. ispin           1 iatom           3 ilm          22 rms   5.4524009670432195E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.4923195083631755E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.4427652177678236E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   1.3996900808289866E-015
 cutting pot. ispin           1 iatom           4 ilm           5 rms   9.0854705671519183E-018
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.5012939252234028E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1078119646585697E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   6.2711727350093563E-016
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.3821143570066470E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   3.8036650369877050E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   2.3503072182539542E-017
 cutting pot. ispin           1 iatom           4 ilm          12 rms   2.9877832690107010E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   3.7614780011157114E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   2.0654723144615177E-016
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.0386508601102513E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   1.6040801612744037E-016
 cutting pot. ispin           1 iatom           4 ilm          17 rms   2.6477062874025955E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.4427652177635618E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   1.1019449016829780E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   5.4524009679430016E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   2.6575812213152362E-017
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.4923195083657191E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   7.0138462010611868E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   3.5330271504547139E-015
 cutting pot. ispin           1 iatom           5 ilm           5 rms   3.6962660352406262E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   9.5516453306847949E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1078119646640108E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.5012939256417498E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.3821143569965141E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   2.9306866616209402E-016
 cutting pot. ispin           1 iatom           5 ilm          11 rms   1.2659627124773561E-016
 cutting pot. ispin           1 iatom           5 ilm          12 rms   2.5800756085103835E-016
 cutting pot. ispin           1 iatom           5 ilm          13 rms   3.7614780011136634E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   2.9877832690120839E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.0386508601013533E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   3.8036650369879598E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   7.6060394292035157E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   8.6449248395024109E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   4.8321820892754041E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   3.1098608713332365E-017
 cutting pot. ispin           1 iatom           5 ilm          22 rms   5.4524009670431544E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.4923195083632205E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.4427652177678073E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   2.6698326131667606E-016
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.5019381923827693E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   3.3260777231646689E-017
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.2150996350699296E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   6.3516138496102467E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   5.7850386195960329E-016
 cutting pot. ispin           1 iatom           6 ilm          10 rms   3.1868790601950319E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   7.2250644250941902E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.6391324339151565E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   3.1958518033512616E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.6391324339138224E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   3.3473499879527033E-017
 cutting pot. ispin           1 iatom           6 ilm          16 rms   3.1868790601964690E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.5646528232852654E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   4.3303979687516772E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.5421058185104502E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   3.5810963849892950E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   2.9179409244969365E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   2.0288314841186599E-016
 cutting pot. ispin           1 iatom           6 ilm          24 rms   9.0465835990138908E-018
 cutting pot. ispin           1 iatom           7 ilm           4 rms   1.2689862292490735E-015
 cutting pot. ispin           1 iatom           7 ilm           5 rms   1.9308712126941951E-016
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.5012939252232673E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1078119646579241E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   6.4561556598568558E-016
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.3821143570074450E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   3.8036650369875679E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   1.5802303430005360E-017
 cutting pot. ispin           1 iatom           7 ilm          12 rms   2.9877832690103763E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   3.7614780011157369E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   1.9877762138153317E-016
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.0386508601102898E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   1.6845164511227826E-016
 cutting pot. ispin           1 iatom           7 ilm          17 rms   4.1239873784253869E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.4427652177635429E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   2.7541864947835821E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   5.4524009679430450E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   2.6583410595425735E-017
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.4923195083659172E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   6.8130233874493644E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   8.8050519779289403E-017
 cutting pot. ispin           1 iatom           8 ilm           5 rms   7.0859981155712520E-017
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.5012939252216556E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1078119646695668E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   6.3469385998613329E-018
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.3821143569911538E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   3.8036650369884829E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   9.8658475106659859E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   2.9877832690134939E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   3.7614780011098237E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   3.4267917839371788E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.0386508601039082E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   3.0116422105908653E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   4.2544943901407794E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.4427652177638117E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   7.8795076090629111E-018
 cutting pot. ispin           1 iatom           8 ilm          20 rms   5.4524009679380468E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   7.8633365276288612E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.4923195083621195E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   1.3786920987001145E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   1.0133378031741332E-016
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.5019381923837256E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   1.1289855784224078E-016
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.2150996350732678E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   5.3641527453210734E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   5.5200102020798644E-016
 cutting pot. ispin           1 iatom           9 ilm          10 rms   3.1868790601918709E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   3.5740944078610845E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.6391324339162526E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   1.6207285331987337E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.6391324339151408E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   4.5640211519381257E-017
 cutting pot. ispin           1 iatom           9 ilm          16 rms   3.1868790602003705E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.9573958859032707E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   1.1911971482565364E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.5421058185109614E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   4.2718287615092742E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   3.2533134956154458E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   1.6403205118697290E-016
 cutting pot. ispin           1 iatom           9 ilm          24 rms   8.4695700974163122E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   4.5186155588909358E-015
 cutting pot. ispin           1 iatom          10 ilm           5 rms   2.7147673443736100E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   1.5986238536675090E-015
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1078119646627765E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.5012939256423944E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.3821143569997558E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   4.5912167812306379E-016
 cutting pot. ispin           1 iatom          10 ilm          11 rms   9.9311734180714666E-017
 cutting pot. ispin           1 iatom          10 ilm          12 rms   4.4115840188327436E-016
 cutting pot. ispin           1 iatom          10 ilm          13 rms   3.7614780011144174E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   2.9877832690119489E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.0386508601034057E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   3.8036650369878769E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   1.0513169025855570E-017
 cutting pot. ispin           1 iatom          10 ilm          18 rms   1.4479520577330812E-016
 cutting pot. ispin           1 iatom          10 ilm          19 rms   4.8829328159710786E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   5.5408022016583377E-017
 cutting pot. ispin           1 iatom          10 ilm          22 rms   5.4524009670434607E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.4923195083641220E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.4427652177678875E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   2.0691721716565618E-017
 cutting pot. ispin           1 iatom          11 ilm           5 rms   5.1303092350011541E-017
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.5012939252216697E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1078119646686062E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   6.3359187104472746E-018
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.3821143569908502E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   3.8036650369884184E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   1.6377862732295458E-017
 cutting pot. ispin           1 iatom          11 ilm          12 rms   2.9877832690133828E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   3.7614780011101007E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   1.6986048825302449E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.0386508601039006E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   3.4518158793621626E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   6.9724642186508662E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.4427652177637985E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   6.1834809766200320E-018
 cutting pot. ispin           1 iatom          11 ilm          20 rms   5.4524009679380258E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   7.5623817042195513E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.4923195083620390E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   1.4309675665737540E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   4.8419467681919209E-015
 cutting pot. ispin           1 iatom          12 ilm           5 rms   3.5273331833186547E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   1.5404118906691806E-015
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1078119646626095E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.5012939256423385E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.3821143569997656E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   4.5492785275924244E-016
 cutting pot. ispin           1 iatom          12 ilm          11 rms   9.4259187189181852E-017
 cutting pot. ispin           1 iatom          12 ilm          12 rms   4.4918738034842042E-016
 cutting pot. ispin           1 iatom          12 ilm          13 rms   3.7614780011147145E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   2.9877832690118698E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.0386508601034046E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   3.8036650369878438E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   1.0066258618274793E-017
 cutting pot. ispin           1 iatom          12 ilm          18 rms   1.3941434693863126E-016
 cutting pot. ispin           1 iatom          12 ilm          19 rms   4.5623838108979019E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   5.2496511881173683E-017
 cutting pot. ispin           1 iatom          12 ilm          22 rms   5.4524009670434228E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.4923195083641234E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.4427652177678715E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   4.2687898211758087E-016
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.5019381923840248E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   1.1255570003231570E-016
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.2150996350684648E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   6.9879683384630452E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   7.1198344816898319E-016
 cutting pot. ispin           1 iatom          13 ilm          10 rms   3.1868790601957751E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   2.9252890306352554E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.6391324339149912E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   5.4725037976864701E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.6391324339138539E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   1.5679920909298246E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   3.1868790601963996E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.6044133682935059E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   1.2159302174507416E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.5421058185104955E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   4.5817507505393555E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   3.3985693478037259E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   2.5096703845745360E-016
 cutting pot. ispin           1 iatom          13 ilm          24 rms   8.9972743839021188E-018
10.11.2023 12:17:04:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:04:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:04:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:04:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.64203421 p =  -428.76880279

       valence  contribution :  s =    -0.29153662 p =    -0.20830865
                                d =    -1.85326447
                                ns      0.00105187
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.76289487
                                   band energy per atom :   -2.3520578663

     coulomb  contribution :   0   1423.47691406  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00000159
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.47691247

     ex.-cor. contribution :   0   -130.09320621  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00167324
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09153297

     eff. pot. contribution     :  -2704.08879003
     total double counting contribution                 :  -1410.70341053

   Total contribution of atom  1 = -3309.46630540
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.60783920 p =  -428.69939663

       valence  contribution :  s =    -0.27754540 p =    -0.19114490
                                d =    -1.79468006
                                ns      0.00120671
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.56939948
                                   band energy per atom :   -2.2621636558

     coulomb  contribution :   0   1422.77007055  1     -0.00010353
                               2      0.00000397  3     -0.00000122
                               4      0.00000014
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.76996992

     ex.-cor. contribution :   0   -130.05617075  1     -0.00007219
                               2     -0.00000552  3     -0.00000081
                               4      0.00178010
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05446917

     eff. pot. contribution     :  -2703.56141070
     total double counting contribution                 :  -1410.84590996

   Total contribution of atom  2 = -3309.41530944
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.60784817 p =  -428.69941518

       valence  contribution :  s =    -0.27754059 p =    -0.19114769
                                d =    -1.79469329
                                ns      0.00120659
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.56943832
                                   band energy per atom :   -2.2621749731

     coulomb  contribution :   0   1422.76986152  1     -0.00010351
                               2      0.00000396  3     -0.00000122
                               4      0.00000016
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.76976091

     ex.-cor. contribution :   0   -130.05616265  1     -0.00007215
                               2     -0.00000551  3     -0.00000081
                               4      0.00177990
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05446123

     eff. pot. contribution     :  -2703.56115512
     total double counting contribution                 :  -1410.84585543

   Total contribution of atom  3 = -3309.41529375
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.60784817 p =  -428.69941518

       valence  contribution :  s =    -0.27754059 p =    -0.19114769
                                d =    -1.79469329
                                ns      0.00120659
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.56943832
                                   band energy per atom :   -2.2621749731

     coulomb  contribution :   0   1422.76986152  1     -0.00010351
                               2      0.00000396  3     -0.00000122
                               4      0.00000016
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.76976091

     ex.-cor. contribution :   0   -130.05616265  1     -0.00007215
                               2     -0.00000551  3     -0.00000081
                               4      0.00177990
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05446123

     eff. pot. contribution     :  -2703.56115512
     total double counting contribution                 :  -1410.84585543

   Total contribution of atom  4 = -3309.41529375
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.60784817 p =  -428.69941518

       valence  contribution :  s =    -0.27754059 p =    -0.19114769
                                d =    -1.79469329
                                ns      0.00120659
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.56943832
                                   band energy per atom :   -2.2621749731

     coulomb  contribution :   0   1422.76986152  1     -0.00010351
                               2      0.00000396  3     -0.00000122
                               4      0.00000016
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.76976091

     ex.-cor. contribution :   0   -130.05616265  1     -0.00007215
                               2     -0.00000551  3     -0.00000081
                               4      0.00177990
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05446123

     eff. pot. contribution     :  -2703.56115512
     total double counting contribution                 :  -1410.84585543

   Total contribution of atom  5 = -3309.41529375
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.60783920 p =  -428.69939663

       valence  contribution :  s =    -0.27754540 p =    -0.19114490
                                d =    -1.79468006
                                ns      0.00120671
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.56939948
                                   band energy per atom :   -2.2621636558

     coulomb  contribution :   0   1422.77007055  1     -0.00010353
                               2      0.00000397  3     -0.00000122
                               4      0.00000014
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.76996992

     ex.-cor. contribution :   0   -130.05617075  1     -0.00007219
                               2     -0.00000552  3     -0.00000081
                               4      0.00178010
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05446917

     eff. pot. contribution     :  -2703.56141070
     total double counting contribution                 :  -1410.84590996

   Total contribution of atom  6 = -3309.41530944
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.60784817 p =  -428.69941518

       valence  contribution :  s =    -0.27754059 p =    -0.19114769
                                d =    -1.79469329
                                ns      0.00120659
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.56943832
                                   band energy per atom :   -2.2621749731

     coulomb  contribution :   0   1422.76986152  1     -0.00010351
                               2      0.00000396  3     -0.00000122
                               4      0.00000016
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.76976091

     ex.-cor. contribution :   0   -130.05616265  1     -0.00007215
                               2     -0.00000551  3     -0.00000081
                               4      0.00177990
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05446123

     eff. pot. contribution     :  -2703.56115512
     total double counting contribution                 :  -1410.84585543

   Total contribution of atom  7 = -3309.41529375
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.60784817 p =  -428.69941518

       valence  contribution :  s =    -0.27754059 p =    -0.19114769
                                d =    -1.79469329
                                ns      0.00120659
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.56943832
                                   band energy per atom :   -2.2621749731

     coulomb  contribution :   0   1422.76986152  1     -0.00010351
                               2      0.00000396  3     -0.00000122
                               4      0.00000016
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.76976091

     ex.-cor. contribution :   0   -130.05616265  1     -0.00007215
                               2     -0.00000551  3     -0.00000081
                               4      0.00177990
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05446123

     eff. pot. contribution     :  -2703.56115512
     total double counting contribution                 :  -1410.84585543

   Total contribution of atom  8 = -3309.41529375
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.60783920 p =  -428.69939663

       valence  contribution :  s =    -0.27754540 p =    -0.19114490
                                d =    -1.79468006
                                ns      0.00120671
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.56939948
                                   band energy per atom :   -2.2621636558

     coulomb  contribution :   0   1422.77007055  1     -0.00010353
                               2      0.00000397  3     -0.00000122
                               4      0.00000014
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.76996992

     ex.-cor. contribution :   0   -130.05617075  1     -0.00007219
                               2     -0.00000552  3     -0.00000081
                               4      0.00178010
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05446917

     eff. pot. contribution     :  -2703.56141070
     total double counting contribution                 :  -1410.84590996

   Total contribution of atom  9 = -3309.41530944
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.60784817 p =  -428.69941518

       valence  contribution :  s =    -0.27754059 p =    -0.19114769
                                d =    -1.79469329
                                ns      0.00120659
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.56943832
                                   band energy per atom :   -2.2621749731

     coulomb  contribution :   0   1422.76986152  1     -0.00010351
                               2      0.00000396  3     -0.00000122
                               4      0.00000016
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.76976091

     ex.-cor. contribution :   0   -130.05616265  1     -0.00007215
                               2     -0.00000551  3     -0.00000081
                               4      0.00177990
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05446123

     eff. pot. contribution     :  -2703.56115512
     total double counting contribution                 :  -1410.84585543

   Total contribution of atom 10 = -3309.41529375
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.60784817 p =  -428.69941518

       valence  contribution :  s =    -0.27754059 p =    -0.19114769
                                d =    -1.79469329
                                ns      0.00120659
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.56943832
                                   band energy per atom :   -2.2621749731

     coulomb  contribution :   0   1422.76986152  1     -0.00010351
                               2      0.00000396  3     -0.00000122
                               4      0.00000016
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.76976091

     ex.-cor. contribution :   0   -130.05616265  1     -0.00007215
                               2     -0.00000551  3     -0.00000081
                               4      0.00177990
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05446123

     eff. pot. contribution     :  -2703.56115512
     total double counting contribution                 :  -1410.84585543

   Total contribution of atom 11 = -3309.41529375
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.60784817 p =  -428.69941518

       valence  contribution :  s =    -0.27754059 p =    -0.19114769
                                d =    -1.79469329
                                ns      0.00120659
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.56943832
                                   band energy per atom :   -2.2621749731

     coulomb  contribution :   0   1422.76986152  1     -0.00010351
                               2      0.00000396  3     -0.00000122
                               4      0.00000016
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.76976091

     ex.-cor. contribution :   0   -130.05616265  1     -0.00007215
                               2     -0.00000551  3     -0.00000081
                               4      0.00177990
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05446123

     eff. pot. contribution     :  -2703.56115512
     total double counting contribution                 :  -1410.84585543

   Total contribution of atom 12 = -3309.41529375
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.60783920 p =  -428.69939663

       valence  contribution :  s =    -0.27754540 p =    -0.19114490
                                d =    -1.79468006
                                ns      0.00120671
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.56939948
                                   band energy per atom :   -2.2621636558

     coulomb  contribution :   0   1422.77007055  1     -0.00010353
                               2      0.00000397  3     -0.00000122
                               4      0.00000014
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.76996992

     ex.-cor. contribution :   0   -130.05617075  1     -0.00007219
                               2     -0.00000552  3     -0.00000081
                               4      0.00178010
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05446917

     eff. pot. contribution     :  -2703.56141070
     total double counting contribution                 :  -1410.84590996

   Total contribution of atom 13 = -3309.41530944
                                   sum of band energies :  -29.4981122742
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.44989317
                                eV  :  -585354.84875647
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:17:04:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            3
10.11.2023 12:17:04:  >>>>>>>>>>>>>>>>>>>>>  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   1062.0622029375502     
 Born           1   1.6125770856024253E-002
 Born           2   1.8597544635533038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2611368770638842     
 Born           1   2.0593694695508379E-002
 Born           2   3.0948083259317141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7520702881468679     
 Born           1   1.9892000733841547E-002
 Born           2   2.9014164043794675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7519738123073578     
 Born           1   1.9892000733827284E-002
 Born           2   2.9014164041721034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5030072959428864     
 Born           1   1.9892000733869247E-002
 Born           2   2.9014164011359321E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7520433127164838     
 Born           1   2.0593694695513899E-002
 Born           2   3.0948083263218663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5040171298841392     
 Born           1   1.9892000733819068E-002
 Born           2   2.9014164048862826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5039206540444958     
 Born           1   1.9892000733838688E-002
 Born           2   2.9014164013097205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5040171250231165     
 Born           1   2.0593694695490421E-002
 Born           2   3.0948083281443227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7520702881468675     
 Born           1   1.9892000733857131E-002
 Born           2   2.9014164017335850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5030072959425542     
 Born           1   1.9892000733852229E-002
 Born           2   2.9014164026938909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7519738123076434     
 Born           1   1.9892000733847840E-002
 Born           2   2.9014164044827303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7520433127164767     
 Born           1   2.0593694695497270E-002
 Born           2   3.0948083269452507E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1112.9923625075758     
 Born           1   1.6125770856024253E-002
 Born           2   1.8597544635533038E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6687461238206360     
 Born           1   2.0593694695508379E-002
 Born           2   3.0948083259317141E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7520702881468679     
 Born           1   1.9892000733841547E-002
 Born           2   2.9014164043794675E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7519738123073578     
 Born           1   1.9892000733827284E-002
 Born           2   2.9014164041721034E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5030072959428864     
 Born           1   1.9892000733869247E-002
 Born           2   2.9014164011359321E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7520433127164838     
 Born           1   2.0593694695513899E-002
 Born           2   3.0948083263218663E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5040171298841392     
 Born           1   1.9892000733819068E-002
 Born           2   2.9014164048862826E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5039206540444958     
 Born           1   1.9892000733838688E-002
 Born           2   2.9014164013097205E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5040171250231165     
 Born           1   2.0593694695490421E-002
 Born           2   3.0948083281443227E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7520702881468675     
 Born           1   1.9892000733857131E-002
 Born           2   2.9014164017335850E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5030072959425542     
 Born           1   1.9892000733852229E-002
 Born           2   2.9014164026938909E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7519738123076434     
 Born           1   1.9892000733847840E-002
 Born           2   2.9014164044827303E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7520433127164767     
 Born           1   2.0593694695497270E-002
 Born           2   3.0948083269452507E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.319584291615627     
 Born           1   1.5974830736054910E-002
 Born           2   1.8393032211396638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1909230555259303     
 Born           1   2.0403603438128113E-002
 Born           2   3.0616149520499029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7455283750265265     
 Born           1   1.9708535973340807E-002
 Born           2   2.8702776699351194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7454320319962875     
 Born           1   1.9708535973341441E-002
 Born           2   2.8702776689532880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4899259618683374     
 Born           1   1.9708535973344300E-002
 Born           2   2.8702776686871638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7455014799191533     
 Born           1   2.0403603438125469E-002
 Born           2   3.0616149524405423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4909335167413342     
 Born           1   1.9708535973347419E-002
 Born           2   2.8702776704280821E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4908371737071100     
 Born           1   1.9708535973306001E-002
 Born           2   2.8702776700157072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4909335119000895     
 Born           1   2.0403603438140294E-002
 Born           2   3.0616149527704319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7455283750265296     
 Born           1   1.9708535973325940E-002
 Born           2   2.8702776693403465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4899259618680025     
 Born           1   1.9708535973311250E-002
 Born           2   2.8702776699092118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7454320319965726     
 Born           1   1.9708535973337885E-002
 Born           2   2.8702776711763229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7455014799191435     
 Born           1   2.0403603438130725E-002
 Born           2   3.0616149520634582E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1108.9551301394977     
 Born           1   1.5974830736054910E-002
 Born           2   1.8393032211396638E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5948827604415587     
 Born           1   2.0403603438128113E-002
 Born           2   3.0616149520499029E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7455283750265265     
 Born           1   1.9708535973340807E-002
 Born           2   2.8702776699351194E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7454320319962875     
 Born           1   1.9708535973341441E-002
 Born           2   2.8702776689532880E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4899259618683374     
 Born           1   1.9708535973344300E-002
 Born           2   2.8702776686871638E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7455014799191533     
 Born           1   2.0403603438125469E-002
 Born           2   3.0616149524405423E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4909335167413342     
 Born           1   1.9708535973347419E-002
 Born           2   2.8702776704280821E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4908371737071100     
 Born           1   1.9708535973306001E-002
 Born           2   2.8702776700157072E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4909335119000895     
 Born           1   2.0403603438140294E-002
 Born           2   3.0616149527704319E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7455283750265296     
 Born           1   1.9708535973325940E-002
 Born           2   2.8702776693403465E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4899259618680025     
 Born           1   1.9708535973311250E-002
 Born           2   2.8702776699092118E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7454320319965726     
 Born           1   1.9708535973337885E-002
 Born           2   2.8702776711763229E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7455014799191435     
 Born           1   2.0403603438130725E-002
 Born           2   3.0616149520634582E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.987045380870541     
 Born           1   1.5661031249679297E-002
 Born           2   1.7979844736272697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0459084351379317     
 Born           1   2.0006791189610268E-002
 Born           2   2.9937240074944873E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7324403814590839     
 Born           1   1.9325707727349307E-002
 Born           2   2.8066593013354468E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7323442988606255     
 Born           1   1.9325707727342240E-002
 Born           2   2.8066593007568176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4637549393908378     
 Born           1   1.9325707727355344E-002
 Born           2   2.8066593007787130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7324136424539907     
 Born           1   2.0006791189634582E-002
 Born           2   2.9937240073299593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4647579460670084     
 Born           1   1.9325707727329687E-002
 Born           2   2.8066593020557948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4646618634559969     
 Born           1   1.9325707727346101E-002
 Born           2   2.8066593018101169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4647579412663490     
 Born           1   2.0006791189614837E-002
 Born           2   2.9937240060125334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7324403814590834     
 Born           1   1.9325707727341258E-002
 Born           2   2.8066593012272505E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4637549393905083     
 Born           1   1.9325707727352322E-002
 Born           2   2.8066593003406547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7323442988609066     
 Born           1   1.9325707727346458E-002
 Born           2   2.8066593012454983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7324136424539827     
 Born           1   2.0006791189603593E-002
 Born           2   2.9937240070848249E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.3628089227429     
 Born           1   1.5661031249679297E-002
 Born           2   1.7979844736272697E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4424552433935496     
 Born           1   2.0006791189610268E-002
 Born           2   2.9937240074944873E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7324403814590839     
 Born           1   1.9325707727349307E-002
 Born           2   2.8066593013354468E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7323442988606255     
 Born           1   1.9325707727342240E-002
 Born           2   2.8066593007568176E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4637549393908378     
 Born           1   1.9325707727355344E-002
 Born           2   2.8066593007787130E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7324136424539907     
 Born           1   2.0006791189634582E-002
 Born           2   2.9937240073299593E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4647579460670084     
 Born           1   1.9325707727329687E-002
 Born           2   2.8066593020557948E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4646618634559969     
 Born           1   1.9325707727346101E-002
 Born           2   2.8066593018101169E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4647579412663490     
 Born           1   2.0006791189614837E-002
 Born           2   2.9937240060125334E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7324403814590834     
 Born           1   1.9325707727341258E-002
 Born           2   2.8066593012272505E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4637549393905083     
 Born           1   1.9325707727352322E-002
 Born           2   2.8066593003406547E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7323442988609066     
 Born           1   1.9325707727346458E-002
 Born           2   2.8066593012454983E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7324136424539827     
 Born           1   2.0006791189603593E-002
 Born           2   2.9937240070848249E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.778811556564051     
 Born           1   1.5548991123600963E-002
 Born           2   1.7836236832789443E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9964012274692542     
 Born           1   1.9865077835094745E-002
 Born           2   2.9701436782865358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7259258885949604     
 Born           1   1.9188960182719653E-002
 Born           2   2.7845580644154013E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7258298947684660     
 Born           1   1.9188960182668833E-002
 Born           2   2.7845580659444889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4507283958754167     
 Born           1   1.9188960182699905E-002
 Born           2   2.7845580652547977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7258992934520294     
 Born           1   1.9865077835115749E-002
 Born           2   2.9701436748590773E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4517291929333682     
 Born           1   1.9188960182702771E-002
 Born           2   2.7845580660905977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4516331990909785     
 Born           1   1.9188960182680442E-002
 Born           2   2.7845580659595857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4517291881592955     
 Born           1   1.9865077835102708E-002
 Born           2   2.9701436775767348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7259258885949627     
 Born           1   1.9188960182691558E-002
 Born           2   2.7845580679407426E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4507283958750836     
 Born           1   1.9188960182684178E-002
 Born           2   2.7845580655847140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7258298947687489     
 Born           1   1.9188960182703375E-002
 Born           2   2.7845580658122789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7258992934520214     
 Born           1   1.9865077835109865E-002
 Born           2   2.9701436760751913E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.5368153382656     
 Born           1   1.5548991123600963E-002
 Born           2   1.7836236832789443E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3901587568480549     
 Born           1   1.9865077835094745E-002
 Born           2   2.9701436782865358E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7259258885949604     
 Born           1   1.9188960182719653E-002
 Born           2   2.7845580644154013E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7258298947684660     
 Born           1   1.9188960182668833E-002
 Born           2   2.7845580659444889E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4507283958754167     
 Born           1   1.9188960182699905E-002
 Born           2   2.7845580652547977E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7258992934520294     
 Born           1   1.9865077835115749E-002
 Born           2   2.9701436748590773E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4517291929333682     
 Born           1   1.9188960182702771E-002
 Born           2   2.7845580660905977E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4516331990909785     
 Born           1   1.9188960182680442E-002
 Born           2   2.7845580659595857E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4517291881592955     
 Born           1   1.9865077835102708E-002
 Born           2   2.9701436775767348E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7259258885949627     
 Born           1   1.9188960182691558E-002
 Born           2   2.7845580679407426E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4507283958750836     
 Born           1   1.9188960182684178E-002
 Born           2   2.7845580655847140E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7258298947687489     
 Born           1   1.9188960182703375E-002
 Born           2   2.7845580658122789E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7258992934520214     
 Born           1   1.9865077835109865E-002
 Born           2   2.9701436760751913E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.7259258885950075     
 Born           1   1.5570147882799595E-002
 Born           2   1.7877525855845517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0101925618266909     
 Born           1   1.9892671926309207E-002
 Born           2   2.9773699913058129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7177993778940781     
 Born           1   1.9215397918750314E-002
 Born           2   2.7912820308335706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7177033816152893     
 Born           1   1.9215397918755355E-002
 Born           2   2.7912820291595828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4344783607040439     
 Born           1   1.9215397918768470E-002
 Born           2   2.7912820279491561E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7177731583161471     
 Born           1   1.9892671926322200E-002
 Born           2   2.9773699930703685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4354765445950228     
 Born           1   1.9215397918734955E-002
 Born           2   2.7912820313486185E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4353805483003814     
 Born           1   1.9215397918742314E-002
 Born           2   2.7912820285980403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4354765398704963     
 Born           1   1.9892671926312253E-002
 Born           2   2.9773699926149887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7177993778940777     
 Born           1   1.9215397918766187E-002
 Born           2   2.7912820281646396E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4344783607037126     
 Born           1   1.9215397918753402E-002
 Born           2   2.7912820281604058E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7177033816155691     
 Born           1   1.9215397918750876E-002
 Born           2   2.7912820303490434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7177731583161404     
 Born           1   1.9892671926317385E-002
 Born           2   2.9773699939829282E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.7645534512224     
 Born           1   1.5570147882799595E-002
 Born           2   1.7877525855845517E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4033553073795719     
 Born           1   1.9892671926309207E-002
 Born           2   2.9773699913058129E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7177993778940781     
 Born           1   1.9215397918750314E-002
 Born           2   2.7912820308335706E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7177033816152893     
 Born           1   1.9215397918755355E-002
 Born           2   2.7912820291595828E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4344783607040439     
 Born           1   1.9215397918768470E-002
 Born           2   2.7912820279491561E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7177731583161471     
 Born           1   1.9892671926322200E-002
 Born           2   2.9773699930703685E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4354765445950228     
 Born           1   1.9215397918734955E-002
 Born           2   2.7912820313486185E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4353805483003814     
 Born           1   1.9215397918742314E-002
 Born           2   2.7912820285980403E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4354765398704963     
 Born           1   1.9892671926312253E-002
 Born           2   2.9773699926149887E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7177993778940777     
 Born           1   1.9215397918766187E-002
 Born           2   2.7912820281646396E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4344783607037126     
 Born           1   1.9215397918753402E-002
 Born           2   2.7912820281604058E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7177033816155691     
 Born           1   1.9215397918750876E-002
 Born           2   2.7912820303490434E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7177731583161404     
 Born           1   1.9892671926317385E-002
 Born           2   2.9773699939829282E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.9194822222047767     
 Born           1   1.5609136608549030E-002
 Born           2   1.7953019169433120E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0354074698882103     
 Born           1   1.9943494980064591E-002
 Born           2   2.9905737332608976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7033515793768554     
 Born           1   1.9264098783035290E-002
 Born           2   2.8035688447519155E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7032555805930425     
 Born           1   1.9264098783040754E-002
 Born           2   2.8035688434367457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4055880756273789     
 Born           1   1.9264098783054139E-002
 Born           2   2.8035688445217953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7033260260019878     
 Born           1   1.9943494980079180E-002
 Born           2   2.9905737328601009E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4065816111712213     
 Born           1   1.9264098783035918E-002
 Born           2   2.8035688456461800E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4064856123716512     
 Born           1   1.9264098783036872E-002
 Born           2   2.8035688458339371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4065816065345658     
 Born           1   1.9943494980070055E-002
 Born           2   2.9905737325030491E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7033515793768621     
 Born           1   1.9264098783051676E-002
 Born           2   2.8035688439766578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4055880756270511     
 Born           1   1.9264098783042378E-002
 Born           2   2.8035688425392618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7032555805933187     
 Born           1   1.9264098783051867E-002
 Born           2   2.8035688450740262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7033260260019794     
 Born           1   1.9943494980086032E-002
 Born           2   2.9905737325877958E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.8509675314315     
 Born           1   1.5609136608549030E-002
 Born           2   1.7953019169433120E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4275020048035554     
 Born           1   1.9943494980064591E-002
 Born           2   2.9905737332608976E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7033515793768554     
 Born           1   1.9264098783035290E-002
 Born           2   2.8035688447519155E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7032555805930425     
 Born           1   1.9264098783040754E-002
 Born           2   2.8035688434367457E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4055880756273789     
 Born           1   1.9264098783054139E-002
 Born           2   2.8035688445217953E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7033260260019878     
 Born           1   1.9943494980079180E-002
 Born           2   2.9905737328601009E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4065816111712213     
 Born           1   1.9264098783035918E-002
 Born           2   2.8035688456461800E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4064856123716512     
 Born           1   1.9264098783036872E-002
 Born           2   2.8035688458339371E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4065816065345658     
 Born           1   1.9943494980070055E-002
 Born           2   2.9905737325030491E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7033515793768621     
 Born           1   1.9264098783051676E-002
 Born           2   2.8035688439766578E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4055880756270511     
 Born           1   1.9264098783042378E-002
 Born           2   2.8035688425392618E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7032555805933187     
 Born           1   1.9264098783051867E-002
 Born           2   2.8035688450740262E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7033260260019794     
 Born           1   1.9943494980086032E-002
 Born           2   2.9905737325877958E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.7526662064183061     
 Born           1   1.5667562031599400E-002
 Born           2   1.8064830015167638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0727501995570226     
 Born           1   2.0019590685730851E-002
 Born           2   3.0101093834730871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6828689805207575     
 Born           1   1.9337033800837983E-002
 Born           2   2.8217499981792921E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6827729822293200     
 Born           1   1.9337033800832407E-002
 Born           2   2.8217499973142214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3646304149057800     
 Born           1   1.9337033800856558E-002
 Born           2   2.8217499965170092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6828443683642820     
 Born           1   2.0019590685710409E-002
 Born           2   3.0101093840856799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3656173550464388     
 Born           1   1.9337033800828511E-002
 Born           2   2.8217499994350191E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3655213567393716     
 Born           1   1.9337033800835065E-002
 Born           2   2.8217499963678691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3656173505337970     
 Born           1   2.0019590685728283E-002
 Born           2   3.0101093829985772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6828689805207562     
 Born           1   1.9337033800857249E-002
 Born           2   2.8217499961917147E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3646304149054513     
 Born           1   1.9337033800855608E-002
 Born           2   2.8217499957904105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6827729822295918     
 Born           1   1.9337033800853068E-002
 Born           2   2.8217499995899722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6828443683642758     
 Born           1   2.0019590685761427E-002
 Born           2   3.0101093806911039E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.9194497425744     
 Born           1   1.5667562031599400E-002
 Born           2   1.8064830015167638E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4633047713680867     
 Born           1   2.0019590685730851E-002
 Born           2   3.0101093834730871E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6828689805207575     
 Born           1   1.9337033800837983E-002
 Born           2   2.8217499981792921E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6827729822293200     
 Born           1   1.9337033800832407E-002
 Born           2   2.8217499973142214E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3646304149057800     
 Born           1   1.9337033800856558E-002
 Born           2   2.8217499965170092E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6828443683642820     
 Born           1   2.0019590685710409E-002
 Born           2   3.0101093840856799E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3656173550464388     
 Born           1   1.9337033800828511E-002
 Born           2   2.8217499994350191E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3655213567393716     
 Born           1   1.9337033800835065E-002
 Born           2   2.8217499963678691E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3656173505337970     
 Born           1   2.0019590685728283E-002
 Born           2   3.0101093829985772E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6828689805207562     
 Born           1   1.9337033800857249E-002
 Born           2   2.8217499961917147E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3646304149054513     
 Born           1   1.9337033800855608E-002
 Born           2   2.8217499957904105E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6827729822295918     
 Born           1   1.9337033800853068E-002
 Born           2   2.8217499995899722E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6828443683642758     
 Born           1   2.0019590685761427E-002
 Born           2   3.0101093806911039E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.4740834853115743     
 Born           1   1.5747751287306450E-002
 Born           2   1.8216035613322129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1232464750818609     
 Born           1   2.0123922814950387E-002
 Born           2   3.0364932950384542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6567569449900996     
 Born           1   1.9437061202129801E-002
 Born           2   2.8463082939624002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6566609541453392     
 Born           1   1.9437061202123337E-002
 Born           2   2.8463082942189895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3124159628616958     
 Born           1   1.9437061202138114E-002
 Born           2   2.8463082950763813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6567335272725758     
 Born           1   2.0123922814980870E-002
 Born           2   3.0364932922082108E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3133944857143893     
 Born           1   1.9437061202104200E-002
 Born           2   2.8463082954791746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3132984948541759     
 Born           1   1.9437061202133607E-002
 Born           2   2.8463082949195921E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3133944813589720     
 Born           1   2.0123922814959866E-002
 Born           2   3.0364932930408473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6567569449900996     
 Born           1   1.9437061202151853E-002
 Born           2   2.8463082939655356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3124159628613707     
 Born           1   1.9437061202137004E-002
 Born           2   2.8463082944420705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6566609541456065     
 Born           1   1.9437061202138801E-002
 Born           2   2.8463082945598108E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6567335272725692     
 Born           1   2.0123922814941318E-002
 Born           2   3.0364932935783723E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.1449321642247     
 Born           1   1.5747751287306450E-002
 Born           2   1.8216035613322129E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5117890913712868     
 Born           1   2.0123922814950387E-002
 Born           2   3.0364932950384542E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6567569449900996     
 Born           1   1.9437061202129801E-002
 Born           2   2.8463082939624002E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6566609541453392     
 Born           1   1.9437061202123337E-002
 Born           2   2.8463082942189895E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3124159628616958     
 Born           1   1.9437061202138114E-002
 Born           2   2.8463082950763813E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6567335272725758     
 Born           1   2.0123922814980870E-002
 Born           2   3.0364932922082108E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3133944857143893     
 Born           1   1.9437061202104200E-002
 Born           2   2.8463082954791746E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3132984948541759     
 Born           1   1.9437061202133607E-002
 Born           2   2.8463082949195921E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3133944813589720     
 Born           1   2.0123922814959866E-002
 Born           2   3.0364932930408473E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6567569449900996     
 Born           1   1.9437061202151853E-002
 Born           2   2.8463082939655356E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3124159628613707     
 Born           1   1.9437061202137004E-002
 Born           2   2.8463082944420705E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6566609541456065     
 Born           1   1.9437061202138801E-002
 Born           2   2.8463082945598108E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6567335272725692     
 Born           1   2.0123922814941318E-002
 Born           2   3.0364932935783723E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.965911208478358     
 Born           1   1.5852781071348264E-002
 Born           2   1.8410739311807508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1882603088886903     
 Born           1   2.0260410582617020E-002
 Born           2   3.0704145060588083E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6255230089789787     
 Born           1   1.9567960186342121E-002
 Born           2   2.8778879333502224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6254270369849357     
 Born           1   1.9567960186318137E-002
 Born           2   2.8778879344400211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2499596120813434     
 Born           1   1.9567960186341552E-002
 Born           2   2.8778879332042085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6255010120591145     
 Born           1   2.0260410582613485E-002
 Born           2   3.0704145019228765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2509280531548237     
 Born           1   1.9567960186327654E-002
 Born           2   2.8778879333823266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2508320811455196     
 Born           1   1.9567960186314813E-002
 Born           2   2.8778879335043119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2509280489861494     
 Born           1   2.0260410582610383E-002
 Born           2   3.0704145015908071E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6255230089789823     
 Born           1   1.9567960186330630E-002
 Born           2   2.8778879337805182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2499596120810281     
 Born           1   1.9567960186324392E-002
 Born           2   2.8778879341541641E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6254270369851924     
 Born           1   1.9567960186344043E-002
 Born           2   2.8778879327709061E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6255010120591074     
 Born           1   2.0260410582621839E-002
 Born           2   3.0704145013402344E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.7479624939142     
 Born           1   1.5852781071348264E-002
 Born           2   1.8410739311807508E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5743129164277727     
 Born           1   2.0260410582617020E-002
 Born           2   3.0704145060588083E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6255230089789787     
 Born           1   1.9567960186342121E-002
 Born           2   2.8778879333502224E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6254270369849357     
 Born           1   1.9567960186318137E-002
 Born           2   2.8778879344400211E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2499596120813434     
 Born           1   1.9567960186341552E-002
 Born           2   2.8778879332042085E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6255010120591145     
 Born           1   2.0260410582613485E-002
 Born           2   3.0704145019228765E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2509280531548237     
 Born           1   1.9567960186327654E-002
 Born           2   2.8778879333823266E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2508320811455196     
 Born           1   1.9567960186314813E-002
 Born           2   2.8778879335043119E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2509280489861494     
 Born           1   2.0260410582610383E-002
 Born           2   3.0704145015908071E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6255230089789823     
 Born           1   1.9567960186330630E-002
 Born           2   2.8778879337805182E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2499596120810281     
 Born           1   1.9567960186324392E-002
 Born           2   2.8778879341541641E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6254270369851924     
 Born           1   1.9567960186344043E-002
 Born           2   2.8778879327709061E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6255010120591074     
 Born           1   2.0260410582621839E-002
 Born           2   3.0704145013402344E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.175815222769142     
 Born           1   1.5986501794446422E-002
 Born           2   1.8654132133675418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2695010404579703     
 Born           1   2.0433960425487917E-002
 Born           2   3.1127456046801439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5897575591959261     
 Born           1   1.9734461188342638E-002
 Born           2   2.9173045697701841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5896616219814739     
 Born           1   1.9734461188328382E-002
 Born           2   2.9173045699982949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1784419258276913     
 Born           1   1.9734461188346646E-002
 Born           2   2.9173045694413876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5897371786979484     
 Born           1   2.0433960425490130E-002
 Born           2   3.1127456041680414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1793988045793276     
 Born           1   1.9734461188343978E-002
 Born           2   2.9173045707188641E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1793028673498460     
 Born           1   1.9734461188315112E-002
 Born           2   2.9173045708081685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1793988006227405     
 Born           1   2.0433960425482192E-002
 Born           2   3.1127456039726573E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5897575591959279     
 Born           1   1.9734461188335488E-002
 Born           2   2.9173045713794390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1784419258273751     
 Born           1   1.9734461188319872E-002
 Born           2   2.9173045693984624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5896616219817212     
 Born           1   1.9734461188343065E-002
 Born           2   2.9173045702808542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5897371786979426     
 Born           1   2.0433960425494741E-002
 Born           2   3.1127456051529144E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1050.9882109731561     
 Born           1   1.5986501794446422E-002
 Born           2   1.8654132133675418E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6525679845757866     
 Born           1   2.0433960425487917E-002
 Born           2   3.1127456046801439E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5897575591959261     
 Born           1   1.9734461188342638E-002
 Born           2   2.9173045697701841E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5896616219814739     
 Born           1   1.9734461188328382E-002
 Born           2   2.9173045699982949E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1784419258276913     
 Born           1   1.9734461188346646E-002
 Born           2   2.9173045694413876E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5897371786979484     
 Born           1   2.0433960425490130E-002
 Born           2   3.1127456041680414E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1793988045793276     
 Born           1   1.9734461188343978E-002
 Born           2   2.9173045707188641E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1793028673498460     
 Born           1   1.9734461188315112E-002
 Born           2   2.9173045708081685E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1793988006227405     
 Born           1   2.0433960425482192E-002
 Born           2   3.1127456039726573E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5897575591959279     
 Born           1   1.9734461188335488E-002
 Born           2   2.9173045713794390E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1784419258273751     
 Born           1   1.9734461188319872E-002
 Born           2   2.9173045693984624E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5896616219817212     
 Born           1   1.9734461188343065E-002
 Born           2   2.9173045702808542E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5897371786979426     
 Born           1   2.0433960425494741E-002
 Born           2   3.1127456051529144E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   16.078194163901401     
 Born           1   1.6153566186804098E-002
 Born           2   1.8952558478694060E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3690102163870224     
 Born           1   2.0650494775490819E-002
 Born           2   3.1645544414056546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5501087234756246     
 Born           1   1.9942273150953854E-002
 Born           2   2.9655561563840462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5500128412520446     
 Born           1   1.9942273150940569E-002
 Born           2   2.9655561577835690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0991589279261396     
 Born           1   1.9942273150941017E-002
 Born           2   2.9655561573225462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5500901217246255     
 Born           1   2.0650494775500301E-002
 Born           2   3.1645544430462077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1001029666450393     
 Born           1   1.9942273150957250E-002
 Born           2   2.9655561568066195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1000070844066929     
 Born           1   1.9942273150947935E-002
 Born           2   2.9655561567284685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1001029629213654     
 Born           1   2.0650494775476817E-002
 Born           2   3.1645544425003119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5501087234756259     
 Born           1   1.9942273150949940E-002
 Born           2   2.9655561573394323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0991589279258296     
 Born           1   1.9942273150944649E-002
 Born           2   2.9655561574032457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5500128412522844     
 Born           1   1.9942273150963245E-002
 Born           2   2.9655561558804137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5500901217246184     
 Born           1   2.0650494775483350E-002
 Born           2   3.1645544443321629E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.1567117414470     
 Born           1   1.6153566186804098E-002
 Born           2   1.8952558478694060E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7485581368594563     
 Born           1   2.0650494775490819E-002
 Born           2   3.1645544414056546E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5501087234756246     
 Born           1   1.9942273150953854E-002
 Born           2   2.9655561563840462E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5500128412520446     
 Born           1   1.9942273150940569E-002
 Born           2   2.9655561577835690E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0991589279261396     
 Born           1   1.9942273150941017E-002
 Born           2   2.9655561573225462E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5500901217246255     
 Born           1   2.0650494775500301E-002
 Born           2   3.1645544430462077E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1001029666450393     
 Born           1   1.9942273150957250E-002
 Born           2   2.9655561568066195E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1000070844066929     
 Born           1   1.9942273150947935E-002
 Born           2   2.9655561567284685E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1001029629213654     
 Born           1   2.0650494775476817E-002
 Born           2   3.1645544425003119E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5501087234756259     
 Born           1   1.9942273150949940E-002
 Born           2   2.9655561573394323E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0991589279258296     
 Born           1   1.9942273150944649E-002
 Born           2   2.9655561574032457E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5500128412522844     
 Born           1   1.9942273150963245E-002
 Born           2   2.9655561558804137E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5500901217246184     
 Born           1   2.0650494775483350E-002
 Born           2   3.1645544443321629E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.670984831271756     
 Born           1   1.6359441562779853E-002
 Born           2   1.9313572922611987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4891013972780396     
 Born           1   2.0916965524116590E-002
 Born           2   3.2271146724295660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5072492365601220     
 Born           1   2.0198095928879983E-002
 Born           2   3.0238327058356517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5071534335055072     
 Born           1   2.0198095928878387E-002
 Born           2   3.0238327054512274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0134558461953942     
 Born           1   2.0198095928905369E-002
 Born           2   3.0238327051882532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5072325413640595     
 Born           1   2.0916965524138700E-002
 Born           2   3.2271146714106179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0143859782904068     
 Born           1   2.0198095928845809E-002
 Born           2   3.0238327081917077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0142901752212952     
 Born           1   2.0198095928889263E-002
 Born           2   3.0238327072200670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0143859748158013     
 Born           1   2.0916965524143481E-002
 Born           2   3.2271146727741017E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5072492365601233     
 Born           1   2.0198095928892185E-002
 Born           2   3.0238327066253679E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0134558461950887     
 Born           1   2.0198095928893500E-002
 Born           2   3.0238327049166721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5071534335057351     
 Born           1   2.0198095928875694E-002
 Born           2   3.0238327065722156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5072325413640515     
 Born           1   2.0916965524162785E-002
 Born           2   3.2271146713049658E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.5666576683061     
 Born           1   1.6359441562779853E-002
 Born           2   1.9313572922611987E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8645263730445283     
 Born           1   2.0916965524116590E-002
 Born           2   3.2271146724295660E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5072492365601220     
 Born           1   2.0198095928879983E-002
 Born           2   3.0238327058356517E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5071534335055072     
 Born           1   2.0198095928878387E-002
 Born           2   3.0238327054512274E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0134558461953942     
 Born           1   2.0198095928905369E-002
 Born           2   3.0238327051882532E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5072325413640595     
 Born           1   2.0916965524138700E-002
 Born           2   3.2271146714106179E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0143859782904068     
 Born           1   2.0198095928845809E-002
 Born           2   3.0238327081917077E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0142901752212952     
 Born           1   2.0198095928889263E-002
 Born           2   3.0238327072200670E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0143859748158013     
 Born           1   2.0916965524143481E-002
 Born           2   3.2271146727741017E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5072492365601233     
 Born           1   2.0198095928892185E-002
 Born           2   3.0238327066253679E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0134558461950887     
 Born           1   2.0198095928893500E-002
 Born           2   3.0238327049166721E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5071534335057351     
 Born           1   2.0198095928875694E-002
 Born           2   3.0238327065722156E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5072325413640515     
 Born           1   2.0916965524162785E-002
 Born           2   3.2271146713049658E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.979286976454219     
 Born           1   1.6610333608468211E-002
 Born           2   1.9745963177241840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6322014650357968     
 Born           1   2.1241328245393976E-002
 Born           2   3.3019111233731349E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5006910672251585     
 Born           1   2.0509594739621641E-002
 Born           2   3.0935211368987208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4617358197271946     
 Born           1   2.0509594739597830E-002
 Born           2   3.0935211376204349E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0065504934346530     
 Born           1   2.0509594739645670E-002
 Born           2   3.0935211353605476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5058594492159347     
 Born           1   2.1241328245388880E-002
 Born           2   3.3019111239182908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9235526430271026     
 Born           1   2.0509594739611239E-002
 Born           2   3.0935211368974740E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0065504934305958     
 Born           1   2.0509594739633374E-002
 Born           2   3.0935211357094554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9235526398131206     
 Born           1   2.1241328245409304E-002
 Born           2   3.3019111231829171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5006910672255120     
 Born           1   2.0509594739619195E-002
 Born           2   3.0935211366986415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0065504934343235     
 Born           1   2.0509594739619011E-002
 Born           2   3.0935211364903655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4617358197274100     
 Born           1   2.0509594739621318E-002
 Born           2   3.0935211364565079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5058594492159458     
 Born           1   2.1241328245403920E-002
 Born           2   3.3019111221457117E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.5423246684034     
 Born           1   1.6610333608468211E-002
 Born           2   1.9745963177241840E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0027773146046624     
 Born           1   2.1241328245393976E-002
 Born           2   3.3019111233731349E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5006910672251585     
 Born           1   2.0509594739621641E-002
 Born           2   3.0935211368987208E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4617358197271946     
 Born           1   2.0509594739597830E-002
 Born           2   3.0935211376204349E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0065504934346530     
 Born           1   2.0509594739645670E-002
 Born           2   3.0935211353605476E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5058594492159347     
 Born           1   2.1241328245388880E-002
 Born           2   3.3019111239182908E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9235526430271026     
 Born           1   2.0509594739611239E-002
 Born           2   3.0935211368974740E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0065504934305958     
 Born           1   2.0509594739633374E-002
 Born           2   3.0935211357094554E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9235526398131206     
 Born           1   2.1241328245409304E-002
 Born           2   3.3019111231829171E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5006910672255120     
 Born           1   2.0509594739619195E-002
 Born           2   3.0935211366986415E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0065504934343235     
 Born           1   2.0509594739619011E-002
 Born           2   3.0935211364903655E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4617358197274100     
 Born           1   2.0509594739621318E-002
 Born           2   3.0935211364565079E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5058594492159458     
 Born           1   2.1241328245403920E-002
 Born           2   3.3019111221457117E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   20.061986911043189     
 Born           1   1.6913154940721792E-002
 Born           2   2.0259692020533905E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8004996448969752     
 Born           1   2.1632434147265431E-002
 Born           2   3.3906324507878350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5149394344940967     
 Born           1   2.0885295169854535E-002
 Born           2   3.1761982399028720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4143292638203340     
 Born           1   2.0885295169840730E-002
 Born           2   3.1761982392817027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0351482953721938     
 Born           1   2.0885295169863011E-002
 Born           2   3.1761982371210301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5202088870546673     
 Born           1   2.1632434147257181E-002
 Born           2   3.3906324513397860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8287414502588097     
 Born           1   2.0885295169855309E-002
 Born           2   3.1761982398355295E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0351482953680904     
 Born           1   2.0885295169859420E-002
 Born           2   3.1761982389813781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8287414473126242     
 Born           1   2.1632434147253098E-002
 Born           2   3.3906324510428075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5149394344944582     
 Born           1   2.0885295169869766E-002
 Born           2   3.1761982387303297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0351482953718545     
 Born           1   2.0885295169858539E-002
 Born           2   3.1761982361166950E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4143292638205400     
 Born           1   2.0885295169868198E-002
 Born           2   3.1761982403004991E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5202088870546793     
 Born           1   2.1632434147246644E-002
 Born           2   3.3906324534616130E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.40522398539372     
 Born           1   1.6913154940721792E-002
 Born           2   2.0259692020533905E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1652988885388051     
 Born           1   2.1632434147265431E-002
 Born           2   3.3906324507878350E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5149394344940967     
 Born           1   2.0885295169854535E-002
 Born           2   3.1761982399028720E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4143292638203340     
 Born           1   2.0885295169840730E-002
 Born           2   3.1761982392817027E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0351482953721938     
 Born           1   2.0885295169863011E-002
 Born           2   3.1761982371210301E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5202088870546673     
 Born           1   2.1632434147257181E-002
 Born           2   3.3906324513397860E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8287414502588097     
 Born           1   2.0885295169855309E-002
 Born           2   3.1761982398355295E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0351482953680904     
 Born           1   2.0885295169859420E-002
 Born           2   3.1761982389813781E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8287414473126242     
 Born           1   2.1632434147253098E-002
 Born           2   3.3906324510428075E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5149394344944582     
 Born           1   2.0885295169869766E-002
 Born           2   3.1761982387303297E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0351482953718545     
 Born           1   2.0885295169858539E-002
 Born           2   3.1761982361166950E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4143292638205400     
 Born           1   2.0885295169868198E-002
 Born           2   3.1761982403004991E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5202088870546793     
 Born           1   2.1632434147246644E-002
 Born           2   3.3906324534616130E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   21.019384690879814     
 Born           1   1.7275281190398988E-002
 Born           2   2.0865676224258665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9952434788694715     
 Born           1   2.2099765325004003E-002
 Born           2   3.4951378446869401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5340119511673453     
 Born           1   2.1334326991511981E-002
 Born           2   3.2735993252144850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3653304207886707     
 Born           1   2.1334326991511211E-002
 Born           2   3.2735993251846355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0734135528728546     
 Born           1   2.1334326991501638E-002
 Born           2   3.2735993276594489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5394016318608883     
 Born           1   2.2099765325034305E-002
 Born           2   3.4951378410742802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7307456702734969     
 Born           1   2.1334326991501326E-002
 Born           2   3.2735993251903072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0734135528686926     
 Born           1   2.1334326991494259E-002
 Born           2   3.2735993257782186E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7307456675982991     
 Born           1   2.2099765325024608E-002
 Born           2   3.4951378442375837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5340119511677064     
 Born           1   2.1334326991505927E-002
 Born           2   3.2735993259642765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0734135528725135     
 Born           1   2.1334326991490647E-002
 Born           2   3.2735993278599037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3653304207888675     
 Born           1   2.1334326991519475E-002
 Born           2   3.2735993240656189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5394016318609007     
 Born           1   2.2099765325021652E-002
 Born           2   3.4951378435381872E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.45585889992947     
 Born           1   1.7275281190398988E-002
 Born           2   2.0865676224258665E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3530203586751597     
 Born           1   2.2099765325004003E-002
 Born           2   3.4951378446869401E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5340119511673453     
 Born           1   2.1334326991511981E-002
 Born           2   3.2735993252144850E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3653304207886707     
 Born           1   2.1334326991511211E-002
 Born           2   3.2735993251846355E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0734135528728546     
 Born           1   2.1334326991501638E-002
 Born           2   3.2735993276594489E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5394016318608883     
 Born           1   2.2099765325034305E-002
 Born           2   3.4951378410742802E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7307456702734969     
 Born           1   2.1334326991501326E-002
 Born           2   3.2735993251903072E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0734135528686926     
 Born           1   2.1334326991494259E-002
 Born           2   3.2735993257782186E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7307456675982991     
 Born           1   2.2099765325024608E-002
 Born           2   3.4951378442375837E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5340119511677064     
 Born           1   2.1334326991505927E-002
 Born           2   3.2735993259642765E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0734135528725135     
 Born           1   2.1334326991490647E-002
 Born           2   3.2735993278599037E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3653304207888675     
 Born           1   2.1334326991519475E-002
 Born           2   3.2735993240656189E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5394016318609007     
 Born           1   2.2099765325021652E-002
 Born           2   3.4951378435381872E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.996468881015211     
 Born           1   1.7704096777410548E-002
 Born           2   2.1575261347739873E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2154368565908413     
 Born           1   2.2652889298601906E-002
 Born           2   3.6173751843032623E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5586167758661342     
 Born           1   2.1865897273656610E-002
 Born           2   3.3875415064755430E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3148383253370963     
 Born           1   2.1865897273647131E-002
 Born           2   3.3875415056878979E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1227649031829703     
 Born           1   2.1865897273673076E-002
 Born           2   3.3875415061117403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5641481624786548     
 Born           1   2.2652889298606337E-002
 Born           2   3.6173751845281576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6297633280263506     
 Born           1   2.1865897273641268E-002
 Born           2   3.3875415068192385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1227649031787346     
 Born           1   2.1865897273662106E-002
 Born           2   3.3875415064603608E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6297633256219219     
 Born           1   2.2652889298619045E-002
 Born           2   3.6173751831083353E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5586167758665046     
 Born           1   2.1865897273664368E-002
 Born           2   3.3875415070479781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1227649031826221     
 Born           1   2.1865897273654560E-002
 Born           2   3.3875415072018304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3148383253372828     
 Born           1   2.1865897273664937E-002
 Born           2   3.3875415060431090E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5641481624786686     
 Born           1   2.2652889298603068E-002
 Born           2   3.6173751846293272E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.94855374263739     
 Born           1   1.7704096777410548E-002
 Born           2   2.1575261347739873E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5644628105605767     
 Born           1   2.2652889298601906E-002
 Born           2   3.6173751843032623E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5586167758661342     
 Born           1   2.1865897273656610E-002
 Born           2   3.3875415064755430E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3148383253370963     
 Born           1   2.1865897273647131E-002
 Born           2   3.3875415056878979E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1227649031829703     
 Born           1   2.1865897273673076E-002
 Born           2   3.3875415061117403E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5641481624786548     
 Born           1   2.2652889298606337E-002
 Born           2   3.6173751845281576E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6297633280263506     
 Born           1   2.1865897273641268E-002
 Born           2   3.3875415068192385E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1227649031787346     
 Born           1   2.1865897273662106E-002
 Born           2   3.3875415064603608E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6297633256219219     
 Born           1   2.2652889298619045E-002
 Born           2   3.6173751831083353E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5586167758665046     
 Born           1   2.1865897273664368E-002
 Born           2   3.3875415070479781E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1227649031826221     
 Born           1   2.1865897273654560E-002
 Born           2   3.3875415072018304E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3148383253372828     
 Born           1   2.1865897273664937E-002
 Born           2   3.3875415060431090E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5641481624786686     
 Born           1   2.2652889298603068E-002
 Born           2   3.6173751846293272E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.168918428775328     
 Born           1   1.8206146449113687E-002
 Born           2   2.2399232685626738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4556601398633680     
 Born           1   2.3300435666077687E-002
 Born           2   3.7592140577551236E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5892924516917764     
 Born           1   2.2488302846733331E-002
 Born           2   3.5197673344852994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2624947007440270     
 Born           1   2.2488302846698331E-002
 Born           2   3.5197673355958409E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1842815041569263     
 Born           1   2.2488302846714502E-002
 Born           2   3.5197673357347835E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5949890939418752     
 Born           1   2.3300435666095146E-002
 Born           2   3.7592140558450257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5250778149211399     
 Born           1   2.2488302846728397E-002
 Born           2   3.5197673347175823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1842815041526125     
 Born           1   2.2488302846717399E-002
 Born           2   3.5197673345197303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5250778127844278     
 Born           1   2.3300435666075040E-002
 Born           2   3.7592140579874275E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5892924516921494     
 Born           1   2.2488302846717743E-002
 Born           2   3.5197673361222834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1842815041565773     
 Born           1   2.2488302846697377E-002
 Born           2   3.5197673349948873E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2624947007442029     
 Born           1   2.2488302846741200E-002
 Born           2   3.5197673337891305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5949890939418854     
 Born           1   2.3300435666073455E-002
 Born           2   3.7592140571576611E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.05594304096269     
 Born           1   1.8206146449113687E-002
 Born           2   2.2399232685626738E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7935137419702860     
 Born           1   2.3300435666077687E-002
 Born           2   3.7592140577551236E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5892924516917764     
 Born           1   2.2488302846733331E-002
 Born           2   3.5197673344852994E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2624947007440270     
 Born           1   2.2488302846698331E-002
 Born           2   3.5197673355958409E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1842815041569263     
 Born           1   2.2488302846714502E-002
 Born           2   3.5197673357347835E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5949890939418752     
 Born           1   2.3300435666095146E-002
 Born           2   3.7592140558450257E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5250778149211399     
 Born           1   2.2488302846728397E-002
 Born           2   3.5197673347175823E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1842815041526125     
 Born           1   2.2488302846717399E-002
 Born           2   3.5197673345197303E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5250778127844278     
 Born           1   2.3300435666075040E-002
 Born           2   3.7592140579874275E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5892924516921494     
 Born           1   2.2488302846717743E-002
 Born           2   3.5197673361222834E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1842815041565773     
 Born           1   2.2488302846697377E-002
 Born           2   3.5197673349948873E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2624947007442029     
 Born           1   2.2488302846741200E-002
 Born           2   3.5197673337891305E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5949890939418854     
 Born           1   2.3300435666073455E-002
 Born           2   3.7592140571576611E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.691779022263983     
 Born           1   1.8785652566207560E-002
 Born           2   2.3345697064293532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7029719783852038     
 Born           1   2.4048302996281093E-002
 Born           2   3.9221377835891165E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6262317406731648     
 Born           1   2.3207201054198268E-002
 Born           2   3.6716567804596505E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2799558324896907     
 Born           1   2.3207201054180854E-002
 Born           2   3.6716567807901106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2583502521008612     
 Born           1   2.3207201054192456E-002
 Born           2   3.6716567803088942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6321185608814521     
 Born           1   2.4048302996267402E-002
 Born           2   3.9221377867259668E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5550053710775389     
 Born           1   2.3207201054186236E-002
 Born           2   3.6716567801746015E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2583502520964487     
 Born           1   2.3207201054192654E-002
 Born           2   3.6716567773318655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5550886203775649     
 Born           1   2.4048302996286124E-002
 Born           2   3.9221377857418310E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6262317406735409     
 Born           1   2.3207201054208808E-002
 Born           2   3.6716567788977963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2583502521005014     
 Born           1   2.3207201054185916E-002
 Born           2   3.6716567807285055E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2799558324888816     
 Born           1   2.3207201054194389E-002
 Born           2   3.6716567807646732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6321185608814655     
 Born           1   2.4048302996278314E-002
 Born           2   3.9221377852212534E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.81903054870975     
 Born           1   1.8785652566207560E-002
 Born           2   2.3345697064293532E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.0263227147312968     
 Born           1   2.4048302996281093E-002
 Born           2   3.9221377835891165E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6262317406731648     
 Born           1   2.3207201054198268E-002
 Born           2   3.6716567804596505E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2799558324896907     
 Born           1   2.3207201054180854E-002
 Born           2   3.6716567807901106E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2583502521008612     
 Born           1   2.3207201054192456E-002
 Born           2   3.6716567803088942E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6321185608814521     
 Born           1   2.4048302996267402E-002
 Born           2   3.9221377867259668E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5550053710775389     
 Born           1   2.3207201054186236E-002
 Born           2   3.6716567801746015E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2583502520964487     
 Born           1   2.3207201054192654E-002
 Born           2   3.6716567773318655E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5550886203775649     
 Born           1   2.4048302996286124E-002
 Born           2   3.9221377857418310E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6262317406735409     
 Born           1   2.3207201054208808E-002
 Born           2   3.6716567788977963E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2583502521005014     
 Born           1   2.3207201054185916E-002
 Born           2   3.6716567807285055E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2799558324888816     
 Born           1   2.3207201054194389E-002
 Born           2   3.6716567807646732E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6321185608814655     
 Born           1   2.4048302996278314E-002
 Born           2   3.9221377852212534E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.600837616506549     
 Born           1   1.9442088029559830E-002
 Born           2   2.4416976009990392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9338390606956635     
 Born           1   2.4896715945950568E-002
 Born           2   4.1067188004140005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6690111338006415     
 Born           1   2.4022773087455544E-002
 Born           2   3.8437368721943526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3171999918065112     
 Born           1   2.4022773087442460E-002
 Born           2   3.8437368723357550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3441240639972438     
 Born           1   2.4022773087454995E-002
 Born           2   3.8437368715820881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6751129897216419     
 Born           1   2.4896715945967644E-002
 Born           2   4.1067188011186086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6293164254522621     
 Born           1   2.4022773087441111E-002
 Born           2   3.8437368734862222E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3441240639927123     
 Born           1   2.4022773087440236E-002
 Born           2   3.8437368719997566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6294031676537406     
 Born           1   2.4896715945957212E-002
 Born           2   4.1067188014272647E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6690111338010296     
 Born           1   2.4022773087454478E-002
 Born           2   3.8437368712217006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3441240639968788     
 Born           1   2.4022773087443512E-002
 Born           2   3.8437368724379227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3171999918056700     
 Born           1   2.4022773087456421E-002
 Born           2   3.8437368727140900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6751129897216570     
 Born           1   2.4896715945967044E-002
 Born           2   4.1067188010864999E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.07870973009040     
 Born           1   1.9442088029559830E-002
 Born           2   2.4416976009990392E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2383444747348404     
 Born           1   2.4896715945950568E-002
 Born           2   4.1067188004140005E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6690111338006415     
 Born           1   2.4022773087455544E-002
 Born           2   3.8437368721943526E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3171999918065112     
 Born           1   2.4022773087442460E-002
 Born           2   3.8437368723357550E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3441240639972438     
 Born           1   2.4022773087454995E-002
 Born           2   3.8437368715820881E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6751129897216419     
 Born           1   2.4896715945967644E-002
 Born           2   4.1067188011186086E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6293164254522621     
 Born           1   2.4022773087441111E-002
 Born           2   3.8437368734862222E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3441240639927123     
 Born           1   2.4022773087440236E-002
 Born           2   3.8437368719997566E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6294031676537406     
 Born           1   2.4896715945957212E-002
 Born           2   4.1067188014272647E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6690111338010296     
 Born           1   2.4022773087454478E-002
 Born           2   3.8437368712217006E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3441240639968788     
 Born           1   2.4022773087443512E-002
 Born           2   3.8437368724379227E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3171999918056700     
 Born           1   2.4022773087456421E-002
 Born           2   3.8437368727140900E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6751129897216570     
 Born           1   2.4896715945967044E-002
 Born           2   4.1067188010864999E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   31.978013688773569     
 Born           1   2.0166514518314343E-002
 Born           2   2.5604470896189918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1434249876371982     
 Born           1   2.5835766128331973E-002
 Born           2   4.3117968101004453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7162068642633246     
 Born           1   2.4925427746838227E-002
 Born           2   4.0349140189728684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3582891002473580     
 Born           1   2.4925427746823901E-002
 Born           2   4.0349140197038450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4387527891160010     
 Born           1   2.4925427746823277E-002
 Born           2   4.0349140203749282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7225459970451737     
 Born           1   2.5835766128358133E-002
 Born           2   4.3117968080638799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7112991678176908     
 Born           1   2.4925427746820421E-002
 Born           2   4.0349140188119471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4387527891113514     
 Born           1   2.4925427746801305E-002
 Born           2   4.0349140201896706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7113897663851256     
 Born           1   2.5835766128338974E-002
 Born           2   4.3117968102868955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7162068642637185     
 Born           1   2.4925427746825386E-002
 Born           2   4.0349140209374265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4387527891156262     
 Born           1   2.4925427746805458E-002
 Born           2   4.0349140194794273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3582891002464734     
 Born           1   2.4925427746831763E-002
 Born           2   4.0349140191909645E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7225459970451902     
 Born           1   2.5835766128348956E-002
 Born           2   4.3117968094085115E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.38869526274175     
 Born           1   2.0166514518314343E-002
 Born           2   2.5604470896189918E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3946176151921135     
 Born           1   2.5835766128331973E-002
 Born           2   4.3117968101004453E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7162068642633246     
 Born           1   2.4925427746838227E-002
 Born           2   4.0349140189728684E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3582891002473580     
 Born           1   2.4925427746823901E-002
 Born           2   4.0349140197038450E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4387527891160010     
 Born           1   2.4925427746823277E-002
 Born           2   4.0349140203749282E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7225459970451737     
 Born           1   2.5835766128358133E-002
 Born           2   4.3117968080638799E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7112991678176908     
 Born           1   2.4925427746820421E-002
 Born           2   4.0349140188119471E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4387527891113514     
 Born           1   2.4925427746801305E-002
 Born           2   4.0349140201896706E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7113897663851256     
 Born           1   2.5835766128338974E-002
 Born           2   4.3117968102868955E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7162068642637185     
 Born           1   2.4925427746825386E-002
 Born           2   4.0349140209374265E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4387527891156262     
 Born           1   2.4925427746805458E-002
 Born           2   4.0349140194794273E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3582891002464734     
 Born           1   2.4925427746831763E-002
 Born           2   4.0349140191909645E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7225459970451902     
 Born           1   2.5835766128348956E-002
 Born           2   4.3117968094085115E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.277852385627483     
 Born           1   2.0936700121688887E-002
 Born           2   2.6881612456771424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7997209924037705     
 Born           1   2.6839411833141747E-002
 Born           2   4.5333299154169970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7649189773998444     
 Born           1   2.5890023298996225E-002
 Born           2   4.2414014494414435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4007054253511093     
 Born           1   2.5890023298967082E-002
 Born           2   4.2414014497537581E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5364298528187215     
 Born           1   2.5890023298978850E-002
 Born           2   4.2414014501580788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7715109634092605     
 Born           1   2.6839411833138004E-002
 Born           2   4.5333299142345078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7959237500794316     
 Born           1   2.5890023298981695E-002
 Born           2   4.2414014497507277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5364298528139351     
 Born           1   2.5890023298976939E-002
 Born           2   4.2414014506350904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7960184736079068     
 Born           1   2.6839411833138330E-002
 Born           2   4.5333299149562463E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7649189774002410     
 Born           1   2.5890023298978004E-002
 Born           2   4.2414014500752220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5364298528183307     
 Born           1   2.5890023298966142E-002
 Born           2   4.2414014502187643E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4007054253501869     
 Born           1   2.5890023298993894E-002
 Born           2   4.2414014501531151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7715109634092716     
 Born           1   2.6839411833154570E-002
 Born           2   4.5333299142328463E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.92589305479032     
 Born           1   2.0936700121688887E-002
 Born           2   2.6881612456771424E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.7997209924037705     
 Born           1   2.6839411833141747E-002
 Born           2   4.5333299154169970E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7649189773998444     
 Born           1   2.5890023298996225E-002
 Born           2   4.2414014494414435E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4007054253511093     
 Born           1   2.5890023298967082E-002
 Born           2   4.2414014497537581E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5364298528187215     
 Born           1   2.5890023298978850E-002
 Born           2   4.2414014501580788E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7715109634092605     
 Born           1   2.6839411833138004E-002
 Born           2   4.5333299142345078E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7959237500794316     
 Born           1   2.5890023298981695E-002
 Born           2   4.2414014497507277E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5364298528139351     
 Born           1   2.5890023298976939E-002
 Born           2   4.2414014506350904E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7960184736079068     
 Born           1   2.6839411833138330E-002
 Born           2   4.5333299149562463E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7649189774002410     
 Born           1   2.5890023298978004E-002
 Born           2   4.2414014500752220E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5364298528183307     
 Born           1   2.5890023298966142E-002
 Born           2   4.2414014502187643E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4007054253501869     
 Born           1   2.5890023298993894E-002
 Born           2   4.2414014501531151E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7715109634092716     
 Born           1   2.6839411833154570E-002
 Born           2   4.5333299142328463E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.211849775444065     
 Born           1   2.1711948060396155E-002
 Born           2   2.8195920144291971E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5141202023610836     
 Born           1   2.7858969084749000E-002
 Born           2   4.7630696450612279E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8103287596112274     
 Born           1   2.6869604598240282E-002
 Born           2   4.4554832404105579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4402642627921378     
 Born           1   2.6869604598207385E-002
 Born           2   4.4554832410536795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6275054975203238     
 Born           1   2.6869604598224829E-002
 Born           2   4.4554832408230134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8171768453093877     
 Born           1   2.7858969084752046E-002
 Born           2   4.7630696464544141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8748310994661015     
 Born           1   2.6869604598228396E-002
 Born           2   4.4554832402814402E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6275054975154148     
 Born           1   2.6869604598234710E-002
 Born           2   4.4554832389406270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8749300361044812     
 Born           1   2.7858969084758954E-002
 Born           2   4.7630696453247418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8103287596116369     
 Born           1   2.6869604598232778E-002
 Born           2   4.4554832410922744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6275054975199277     
 Born           1   2.6869604598205626E-002
 Born           2   4.4554832415136577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4402642627911768     
 Born           1   2.6869604598242485E-002
 Born           2   4.4554832391920129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8171768453094024     
 Born           1   2.7858969084768759E-002
 Born           2   4.7630696455683241E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.44729618406029     
 Born           1   2.1711948060396155E-002
 Born           2   2.8195920144291971E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.5141202023610836     
 Born           1   2.7858969084749000E-002
 Born           2   4.7630696450612279E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8103287596112274     
 Born           1   2.6869604598240282E-002
 Born           2   4.4554832404105579E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4402642627921378     
 Born           1   2.6869604598207385E-002
 Born           2   4.4554832410536795E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6275054975203238     
 Born           1   2.6869604598224829E-002
 Born           2   4.4554832408230134E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8171768453093877     
 Born           1   2.7858969084752046E-002
 Born           2   4.7630696464544141E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8748310994661015     
 Born           1   2.6869604598228396E-002
 Born           2   4.4554832402814402E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6275054975154148     
 Born           1   2.6869604598234710E-002
 Born           2   4.4554832389406270E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8749300361044812     
 Born           1   2.7858969084758954E-002
 Born           2   4.7630696453247418E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8103287596116369     
 Born           1   2.6869604598232778E-002
 Born           2   4.4554832410922744E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6275054975199277     
 Born           1   2.6869604598205626E-002
 Born           2   4.4554832415136577E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4402642627911768     
 Born           1   2.6869604598242485E-002
 Born           2   4.4554832391920129E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8171768453094024     
 Born           1   2.7858969084768759E-002
 Born           2   4.7630696455683241E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.279433319561804     
 Born           1   2.2430349765309977E-002
 Born           2   2.9463697593938848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2451155641132647     
 Born           1   2.8819222599559026E-002
 Born           2   4.9875961296494879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8455955815143117     
 Born           1   2.7791672129909469E-002
 Born           2   4.6646162716592560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4710237419735468     
 Born           1   2.7791672129898679E-002
 Born           2   4.6646162708894237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6982795153566457     
 Born           1   2.7791672129914732E-002
 Born           2   4.6646162707948454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8526840645470868     
 Born           1   2.8819222599563672E-002
 Born           2   4.9875961285987774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9361533005887663     
 Born           1   2.7791672129902967E-002
 Born           2   4.6646162716253815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6982795153516195     
 Born           1   2.7791672129898359E-002
 Born           2   4.6646162709190617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9362562561930092     
 Born           1   2.8819222599565604E-002
 Born           2   4.9875961279786104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8455955815147256     
 Born           1   2.7791672129911342E-002
 Born           2   4.6646162715167742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6982795153562398     
 Born           1   2.7791672129899494E-002
 Born           2   4.6646162705319656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4710237419725418     
 Born           1   2.7791672129905881E-002
 Born           2   4.6646162724837803E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8526840645470948     
 Born           1   2.8819222599566537E-002
 Born           2   4.9875961278917387E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.38178221035946     
 Born           1   2.2430349765309977E-002
 Born           2   2.9463697593938848E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.2451155641132647     
 Born           1   2.8819222599559026E-002
 Born           2   4.9875961296494879E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8455955815143117     
 Born           1   2.7791672129909469E-002
 Born           2   4.6646162716592560E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4710237419735468     
 Born           1   2.7791672129898679E-002
 Born           2   4.6646162708894237E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6982795153566457     
 Born           1   2.7791672129914732E-002
 Born           2   4.6646162707948454E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8526840645470868     
 Born           1   2.8819222599563672E-002
 Born           2   4.9875961285987774E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9361533005887663     
 Born           1   2.7791672129902967E-002
 Born           2   4.6646162716253815E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6982795153516195     
 Born           1   2.7791672129898359E-002
 Born           2   4.6646162709190617E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9362562561930092     
 Born           1   2.8819222599565604E-002
 Born           2   4.9875961279786104E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8455955815147256     
 Born           1   2.7791672129911342E-002
 Born           2   4.6646162715167742E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6982795153562398     
 Born           1   2.7791672129899494E-002
 Born           2   4.6646162705319656E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4710237419725418     
 Born           1   2.7791672129905881E-002
 Born           2   4.6646162724837803E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8526840645470948     
 Born           1   2.8819222599566537E-002
 Born           2   4.9875961278917387E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   58.699649660121281     
 Born           1   2.3013215151364116E-002
 Born           2   3.0574013467701837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9267939046199611     
 Born           1   2.9622808127078848E-002
 Born           2   5.1887581126908557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8625758764769631     
 Born           1   2.8562427904187865E-002
 Born           2   4.8518459665404615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4859085719652110     
 Born           1   2.8562427904178313E-002
 Born           2   4.8518459661030164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7324403271707940     
 Born           1   2.8562427904180159E-002
 Born           2   4.8518459673940864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8698646084876245     
 Born           1   2.9622808127068884E-002
 Born           2   5.1887581127075883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9657601110233713     
 Born           1   2.8562427904171316E-002
 Born           2   4.8518459644242283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7324403271656816     
 Born           1   2.8562427904166802E-002
 Born           2   4.8518459662595407E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9658665213948767     
 Born           1   2.9622808127085405E-002
 Born           2   5.1887581124736290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8625758764773841     
 Born           1   2.8562427904179021E-002
 Born           2   4.8518459669871623E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7324403271703845     
 Born           1   2.8562427904162906E-002
 Born           2   4.8518459675887495E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4859085719641696     
 Born           1   2.8562427904186734E-002
 Born           2   4.8518459659568504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8698646084876369     
 Born           1   2.9622808127080263E-002
 Born           2   5.1887581129253740E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   852.15666190913396     
 Born           1   2.3013215151364116E-002
 Born           2   3.0574013467701837E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9267939046199611     
 Born           1   2.9622808127078848E-002
 Born           2   5.1887581126908557E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8625758764769631     
 Born           1   2.8562427904187865E-002
 Born           2   4.8518459665404615E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4859085719652110     
 Born           1   2.8562427904178313E-002
 Born           2   4.8518459661030164E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7324403271707940     
 Born           1   2.8562427904180159E-002
 Born           2   4.8518459673940864E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8698646084876245     
 Born           1   2.9622808127068884E-002
 Born           2   5.1887581127075883E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9657601110233713     
 Born           1   2.8562427904171316E-002
 Born           2   4.8518459644242283E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7324403271656816     
 Born           1   2.8562427904166802E-002
 Born           2   4.8518459662595407E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9658665213948767     
 Born           1   2.9622808127085405E-002
 Born           2   5.1887581124736290E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8625758764773841     
 Born           1   2.8562427904179021E-002
 Born           2   4.8518459669871623E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7324403271703845     
 Born           1   2.8562427904162906E-002
 Born           2   4.8518459675887495E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4859085719641696     
 Born           1   2.8562427904186734E-002
 Born           2   4.8518459659568504E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8698646084876369     
 Born           1   2.9622808127080263E-002
 Born           2   5.1887581129253740E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   63.489637758671307     
 Born           1   2.3381172887515376E-002
 Born           2   3.1408956410095911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4786702842486168     
 Born           1   3.0168608236049676E-002
 Born           2   5.3466909805237705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8537509900339453     
 Born           1   2.9084523634822286E-002
 Born           2   4.9986303361364050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4783839692947653     
 Born           1   2.9084523634809498E-002
 Born           2   4.9986303360787708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7149253089171674     
 Born           1   2.9084523634838939E-002
 Born           2   4.9986303343965465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8611745068779735     
 Born           1   3.0168608236039677E-002
 Born           2   5.3466909809838815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9506029133209655     
 Born           1   2.9084523634811729E-002
 Born           2   4.9986303362528923E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7149253089120196     
 Born           1   2.9084523634811506E-002
 Born           2   4.9986303356599733E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9507118232737017     
 Born           1   3.0168608236050581E-002
 Born           2   5.3466909795881786E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8537509900343609     
 Born           1   2.9084523634826779E-002
 Born           2   4.9986303367600774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7149253089167518     
 Born           1   2.9084523634812853E-002
 Born           2   4.9986303357836991E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4783839692936960     
 Born           1   2.9084523634831272E-002
 Born           2   4.9986303366746741E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8611745068779806     
 Born           1   3.0168608236042664E-002
 Born           2   5.3466909809151932E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   822.78161830696081     
 Born           1   2.3381172887515376E-002
 Born           2   3.1408956410095911E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.4786702842486168     
 Born           1   3.0168608236049676E-002
 Born           2   5.3466909805237705E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8537509900339453     
 Born           1   2.9084523634822286E-002
 Born           2   4.9986303361364050E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4783839692947653     
 Born           1   2.9084523634809498E-002
 Born           2   4.9986303360787708E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7149253089171674     
 Born           1   2.9084523634838939E-002
 Born           2   4.9986303343965465E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8611745068779735     
 Born           1   3.0168608236039677E-002
 Born           2   5.3466909809838815E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9506029133209655     
 Born           1   2.9084523634811729E-002
 Born           2   4.9986303362528923E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7149253089120196     
 Born           1   2.9084523634811506E-002
 Born           2   4.9986303356599733E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9507118232737017     
 Born           1   3.0168608236050581E-002
 Born           2   5.3466909795881786E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8537509900343609     
 Born           1   2.9084523634826779E-002
 Born           2   4.9986303367600774E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7149253089167518     
 Born           1   2.9084523634812853E-002
 Born           2   4.9986303357836991E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4783839692936960     
 Born           1   2.9084523634831272E-002
 Born           2   4.9986303366746741E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8611745068779806     
 Born           1   3.0168608236042664E-002
 Born           2   5.3466909809151932E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   65.709688555063366     
 Born           1   2.3480337888441852E-002
 Born           2   3.1879438072203869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8303241388860094     
 Born           1   3.0383257732626429E-002
 Born           2   5.4454908376294571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8150575844229961     
 Born           1   2.9287425088894779E-002
 Born           2   5.0901424504162852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4449142394032695     
 Born           1   2.9287425088869491E-002
 Born           2   5.0901424509027146E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6375894983836838     
 Born           1   2.9287425088887969E-002
 Born           2   5.0901424498219060E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8225321340037501     
 Born           1   3.0383257732622196E-002
 Born           2   5.4454908380968119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8836252801417706     
 Born           1   2.9287425088875638E-002
 Born           2   5.0901424492183943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6375894983785528     
 Born           1   2.9287425088866840E-002
 Born           2   5.0901424499100753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8837354404419671     
 Born           1   3.0383257732625114E-002
 Born           2   5.4454908381192536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8150575844234069     
 Born           1   2.9287425088881318E-002
 Born           2   5.0901424497180258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6375894983832788     
 Born           1   2.9287425088867572E-002
 Born           2   5.0901424509916456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4449142394021894     
 Born           1   2.9287425088888087E-002
 Born           2   5.0901424507235339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8225321340037581     
 Born           1   3.0383257732623466E-002
 Born           2   5.4454908379444700E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   787.50007164302633     
 Born           1   2.3480337888441852E-002
 Born           2   3.1879438072203869E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.8303241388860094     
 Born           1   3.0383257732626429E-002
 Born           2   5.4454908376294571E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8150575844229961     
 Born           1   2.9287425088894779E-002
 Born           2   5.0901424504162852E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4449142394032695     
 Born           1   2.9287425088869491E-002
 Born           2   5.0901424509027146E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6375894983836838     
 Born           1   2.9287425088887969E-002
 Born           2   5.0901424498219060E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8225321340037501     
 Born           1   3.0383257732622196E-002
 Born           2   5.4454908380968119E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8836252801417706     
 Born           1   2.9287425088875638E-002
 Born           2   5.0901424492183943E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6375894983785528     
 Born           1   2.9287425088866840E-002
 Born           2   5.0901424499100753E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8837354404419671     
 Born           1   3.0383257732625114E-002
 Born           2   5.4454908381192536E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8150575844234069     
 Born           1   2.9287425088881318E-002
 Born           2   5.0901424497180258E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6375894983832788     
 Born           1   2.9287425088867572E-002
 Born           2   5.0901424509916456E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4449142394021894     
 Born           1   2.9287425088888087E-002
 Born           2   5.0901424507235339E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8225321340037581     
 Born           1   3.0383257732623466E-002
 Born           2   5.4454908379444700E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   64.799668630086529     
 Born           1   2.3306423143173893E-002
 Born           2   3.1960968773795219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9508088967125676     
 Born           1   3.0252250099368480E-002
 Born           2   5.4792829861544696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7482454140776102     
 Born           1   2.9157362496142838E-002
 Born           2   5.1209355885634239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3870118825071889     
 Born           1   2.9157362496123173E-002
 Born           2   5.1209355881097226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5039289294568592     
 Born           1   2.9157362496146672E-002
 Born           2   5.1209355888526701E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7556837676527817     
 Born           1   3.0252250099384967E-002
 Born           2   5.4792829852020820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7678547553690054     
 Born           1   2.9157362496119159E-002
 Born           2   5.1209355886862146E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5039289294518046     
 Born           1   2.9157362496122947E-002
 Born           2   5.1209355881441216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7679648393926364     
 Born           1   3.0252250099378222E-002
 Born           2   5.4792829862632713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7482454140780113     
 Born           1   2.9157362496145266E-002
 Born           2   5.1209355883181340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5039289294564568     
 Born           1   2.9157362496124588E-002
 Born           2   5.1209355889168359E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3870118825061035     
 Born           1   2.9157362496134577E-002
 Born           2   5.1209355885893763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7556837676527892     
 Born           1   3.0252250099383586E-002
 Born           2   5.4792829854541258E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   748.09677212264592     
 Born           1   2.3306423143173893E-002
 Born           2   3.1960968773795219E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.9508088967125676     
 Born           1   3.0252250099368480E-002
 Born           2   5.4792829861544696E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7482454140776102     
 Born           1   2.9157362496142838E-002
 Born           2   5.1209355885634239E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3870118825071889     
 Born           1   2.9157362496123173E-002
 Born           2   5.1209355881097226E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5039289294568592     
 Born           1   2.9157362496146672E-002
 Born           2   5.1209355888526701E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7556837676527817     
 Born           1   3.0252250099384967E-002
 Born           2   5.4792829852020820E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7678547553690054     
 Born           1   2.9157362496119159E-002
 Born           2   5.1209355886862146E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5039289294518046     
 Born           1   2.9157362496122947E-002
 Born           2   5.1209355881441216E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7679648393926364     
 Born           1   3.0252250099378222E-002
 Born           2   5.4792829862632713E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7482454140780113     
 Born           1   2.9157362496145266E-002
 Born           2   5.1209355883181340E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5039289294564568     
 Born           1   2.9157362496124588E-002
 Born           2   5.1209355889168359E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3870118825061035     
 Born           1   2.9157362496134577E-002
 Born           2   5.1209355885893763E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7556837676527892     
 Born           1   3.0252250099383586E-002
 Born           2   5.4792829854541258E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   60.804729970255337     
 Born           1   2.2910638090645665E-002
 Born           2   3.1706398143874949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8629717491383033     
 Born           1   2.9830685853877402E-002
 Born           2   5.4549517299894004E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6610968755472357     
 Born           1   2.8747639367147616E-002
 Born           2   5.0974843425194266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3114301306076359     
 Born           1   2.8747639367128621E-002
 Born           2   5.0974843432861242E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3295224120313964     
 Born           1   2.8747639367159607E-002
 Born           2   5.0974843423149034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6684258194484163     
 Born           1   2.9830685853890506E-002
 Born           2   5.4549517292302217E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6167858130137596     
 Born           1   2.8747639367132691E-002
 Born           2   5.0974843426686928E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3295224120264511     
 Born           1   2.8747639367130397E-002
 Born           2   5.0974843426096383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6168946795171681     
 Born           1   2.9830685853870480E-002
 Born           2   5.4549517293385545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6610968755476234     
 Born           1   2.8747639367159732E-002
 Born           2   5.0974843422638205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3295224120310030     
 Born           1   2.8747639367129180E-002
 Born           2   5.0974843427612382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3114301306065625     
 Born           1   2.8747639367150728E-002
 Born           2   5.0974843428491101E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6684258194484207     
 Born           1   2.9830685853881263E-002
 Born           2   5.4549517294604751E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   707.54383048367583     
 Born           1   2.2910638090645665E-002
 Born           2   3.1706398143874949E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.8629717491383033     
 Born           1   2.9830685853877402E-002
 Born           2   5.4549517299894004E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6610968755472357     
 Born           1   2.8747639367147616E-002
 Born           2   5.0974843425194266E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3114301306076359     
 Born           1   2.8747639367128621E-002
 Born           2   5.0974843432861242E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3295224120313964     
 Born           1   2.8747639367159607E-002
 Born           2   5.0974843423149034E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6684258194484163     
 Born           1   2.9830685853890506E-002
 Born           2   5.4549517292302217E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6167858130137596     
 Born           1   2.8747639367132691E-002
 Born           2   5.0974843426686928E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3295224120264511     
 Born           1   2.8747639367130397E-002
 Born           2   5.0974843426096383E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6168946795171681     
 Born           1   2.9830685853870480E-002
 Born           2   5.4549517293385545E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6610968755476234     
 Born           1   2.8747639367159732E-002
 Born           2   5.0974843422638205E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3295224120310030     
 Born           1   2.8747639367129180E-002
 Born           2   5.0974843427612382E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3114301306065625     
 Born           1   2.8747639367150728E-002
 Born           2   5.0974843428491101E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6684258194484207     
 Born           1   2.9830685853881263E-002
 Born           2   5.4549517294604751E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.337999530819012     
 Born           1   2.2382586841588462E-002
 Born           2   3.1226472220944648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6319157710162937     
 Born           1   2.9225442999248515E-002
 Born           2   5.3896216344446501E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5651722442986951     
 Born           1   2.8161404387152499E-002
 Born           2   5.0358219798161694E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2282059955813907     
 Born           1   2.8161404387135124E-002
 Born           2   5.0358219810803045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1375175328063261     
 Born           1   2.8161404387151888E-002
 Born           2   5.0358219806993666E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5723455991495143     
 Born           1   2.9225442999250426E-002
 Born           2   5.3896216347259694E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4504697867653960     
 Born           1   2.8161404387139700E-002
 Born           2   5.0358219806996119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1375175328015201     
 Born           1   2.8161404387122446E-002
 Born           2   5.0358219812207141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4505766813577550     
 Born           1   2.9225442999262621E-002
 Born           2   5.3896216328610719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5651722442990659     
 Born           1   2.8161404387151440E-002
 Born           2   5.0358219809912156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1375175328059397     
 Born           1   2.8161404387125454E-002
 Born           2   5.0358219808815472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2282059955803311     
 Born           1   2.8161404387155833E-002
 Born           2   5.0358219802349127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5723455991495165     
 Born           1   2.9225442999254274E-002
 Born           2   5.3896216332762888E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   669.14102264062080     
 Born           1   2.2382586841588462E-002
 Born           2   3.1226472220944648E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6319157710162937     
 Born           1   2.9225442999248515E-002
 Born           2   5.3896216344446501E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5651722442986951     
 Born           1   2.8161404387152499E-002
 Born           2   5.0358219798161694E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2282059955813907     
 Born           1   2.8161404387135124E-002
 Born           2   5.0358219810803045E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1375175328063261     
 Born           1   2.8161404387151888E-002
 Born           2   5.0358219806993666E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5723455991495143     
 Born           1   2.9225442999250426E-002
 Born           2   5.3896216347259694E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4504697867653960     
 Born           1   2.8161404387139700E-002
 Born           2   5.0358219806996119E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1375175328015201     
 Born           1   2.8161404387122446E-002
 Born           2   5.0358219812207141E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4505766813577550     
 Born           1   2.9225442999262621E-002
 Born           2   5.3896216328610719E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5651722442990659     
 Born           1   2.8161404387151440E-002
 Born           2   5.0358219809912156E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1375175328059397     
 Born           1   2.8161404387125454E-002
 Born           2   5.0358219808815472E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2282059955803311     
 Born           1   2.8161404387155833E-002
 Born           2   5.0358219802349127E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5723455991495165     
 Born           1   2.9225442999254274E-002
 Born           2   5.3896216332762888E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.281155972357169     
 Born           1   2.1822146354590274E-002
 Born           2   3.0652571564730330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3420783751897947     
 Born           1   2.8561211371333620E-002
 Born           2   5.3047746877802852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4725358204690346     
 Born           1   2.7518900034748255E-002
 Born           2   4.9560395157603646E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1478170423277780     
 Born           1   2.7518900034724996E-002
 Born           2   4.9560395159734280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9520744327896660     
 Born           1   2.7518900034744203E-002
 Born           2   4.9560395152960828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4795389465258273     
 Born           1   2.8561211371334536E-002
 Born           2   5.3047746874494551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2898355352457846     
 Born           1   2.7518900034717096E-002
 Born           2   4.9560395165370688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9520744327850030     
 Born           1   2.7518900034722293E-002
 Born           2   4.9560395157912996E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2899401668103057     
 Born           1   2.8561211371328547E-002
 Born           2   5.3047746880726769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4725358204693952     
 Born           1   2.7518900034737712E-002
 Born           2   4.9560395158904709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9520744327892947     
 Born           1   2.7518900034726748E-002
 Born           2   4.9560395153443590E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1478170423267415     
 Born           1   2.7518900034743166E-002
 Born           2   4.9560395155116676E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4795389465258251     
 Born           1   2.8561211371333418E-002
 Born           2   5.3047746872178465E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   635.68100666119187     
 Born           1   2.1822146354590274E-002
 Born           2   3.0652571564730330E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3420783751897947     
 Born           1   2.8561211371333620E-002
 Born           2   5.3047746877802852E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4725358204690346     
 Born           1   2.7518900034748255E-002
 Born           2   4.9560395157603646E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1478170423277780     
 Born           1   2.7518900034724996E-002
 Born           2   4.9560395159734280E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9520744327896660     
 Born           1   2.7518900034744203E-002
 Born           2   4.9560395152960828E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4795389465258273     
 Born           1   2.8561211371334536E-002
 Born           2   5.3047746874494551E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2898355352457846     
 Born           1   2.7518900034717096E-002
 Born           2   4.9560395165370688E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9520744327850030     
 Born           1   2.7518900034722293E-002
 Born           2   4.9560395157912996E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2899401668103057     
 Born           1   2.8561211371328547E-002
 Born           2   5.3047746880726769E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4725358204693952     
 Born           1   2.7518900034737712E-002
 Born           2   4.9560395158904709E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9520744327892947     
 Born           1   2.7518900034726748E-002
 Born           2   4.9560395153443590E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1478170423267415     
 Born           1   2.7518900034743166E-002
 Born           2   4.9560395155116676E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4795389465258251     
 Born           1   2.8561211371333418E-002
 Born           2   5.3047746872178465E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.456987359219127     
 Born           1   2.1316583406718343E-002
 Born           2   3.0104015877664480E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0631693621133138     
 Born           1   2.7950504814735232E-002
 Born           2   5.2206271214757739E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3932735255919502     
 Born           1   2.6928573829788766E-002
 Born           2   4.8770330179271838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0790245592410388     
 Born           1   2.6928573829775811E-002
 Born           2   4.8770330169624939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7933934710467545     
 Born           1   2.6928573829787902E-002
 Born           2   4.8770330180860262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4001202983393539     
 Born           1   2.7950504814735058E-002
 Born           2   5.2206271219814668E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1523820031690768     
 Born           1   2.6928573829778805E-002
 Born           2   4.8770330168444792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7933934710422150     
 Born           1   2.6928573829765799E-002
 Born           2   4.8770330177914187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1524845063133773     
 Born           1   2.7950504814744856E-002
 Born           2   5.2206271212530835E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3932735255923046     
 Born           1   2.6928573829781900E-002
 Born           2   4.8770330176387420E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7933934710463921     
 Born           1   2.6928573829767124E-002
 Born           2   4.8770330176337892E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0790245592400276     
 Born           1   2.6928573829787705E-002
 Born           2   4.8770330178693999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4001202983393561     
 Born           1   2.7950504814738927E-002
 Born           2   5.2206271222699039E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   609.04648658727160     
 Born           1   2.1316583406718343E-002
 Born           2   3.0104015877664480E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.0631693621133138     
 Born           1   2.7950504814735232E-002
 Born           2   5.2206271214757739E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3932735255919502     
 Born           1   2.6928573829788766E-002
 Born           2   4.8770330179271838E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0790245592410388     
 Born           1   2.6928573829775811E-002
 Born           2   4.8770330169624939E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7933934710467545     
 Born           1   2.6928573829787902E-002
 Born           2   4.8770330180860262E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4001202983393539     
 Born           1   2.7950504814735058E-002
 Born           2   5.2206271219814668E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1523820031690768     
 Born           1   2.6928573829778805E-002
 Born           2   4.8770330168444792E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7933934710422150     
 Born           1   2.6928573829765799E-002
 Born           2   4.8770330177914187E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1524845063133773     
 Born           1   2.7950504814744856E-002
 Born           2   5.2206271212530835E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3932735255923046     
 Born           1   2.6928573829781900E-002
 Born           2   4.8770330176387420E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7933934710463921     
 Born           1   2.6928573829767124E-002
 Born           2   4.8770330176337892E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0790245592400276     
 Born           1   2.6928573829787705E-002
 Born           2   4.8770330178693999E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4001202983393561     
 Born           1   2.7950504814738927E-002
 Born           2   5.2206271222699039E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.440236345850234     
 Born           1   2.0930104467852713E-002
 Born           2   2.9671297624701317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8419328786499616     
 Born           1   2.7478271091482428E-002
 Born           2   5.1529298591116670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3345216534600550     
 Born           1   2.6472272182662304E-002
 Born           2   4.8135186225421530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0280288553536745     
 Born           1   2.6472272182645543E-002
 Born           2   4.8135186225755261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6757688356494063     
 Born           1   2.6472272182654539E-002
 Born           2   4.8135186228729749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3412475483371553     
 Born           1   2.7478271091481394E-002
 Born           2   5.1529298593114136E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0504919783285729     
 Born           1   2.6472272182643270E-002
 Born           2   4.8135186228330688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6757688356449698     
 Born           1   2.6472272182633521E-002
 Born           2   4.8135186237046292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0505928143685459     
 Born           1   2.7478271091481786E-002
 Born           2   5.1529298584935748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3345216534603961     
 Born           1   2.6472272182658779E-002
 Born           2   4.8135186232809717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6757688356490581     
 Born           1   2.6472272182627054E-002
 Born           2   4.8135186235170927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0280288553526793     
 Born           1   2.6472272182653668E-002
 Born           2   4.8135186234143422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3412475483371580     
 Born           1   2.7478271091479756E-002
 Born           2   5.1529298599259726E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   590.25602311149169     
 Born           1   2.0930104467852713E-002
 Born           2   2.9671297624701317E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.8419328786499616     
 Born           1   2.7478271091482428E-002
 Born           2   5.1529298591116670E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3345216534600550     
 Born           1   2.6472272182662304E-002
 Born           2   4.8135186225421530E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0280288553536745     
 Born           1   2.6472272182645543E-002
 Born           2   4.8135186225755261E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6757688356494063     
 Born           1   2.6472272182654539E-002
 Born           2   4.8135186228729749E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3412475483371553     
 Born           1   2.7478271091481394E-002
 Born           2   5.1529298593114136E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0504919783285729     
 Born           1   2.6472272182643270E-002
 Born           2   4.8135186228330688E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6757688356449698     
 Born           1   2.6472272182633521E-002
 Born           2   4.8135186237046292E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0505928143685459     
 Born           1   2.7478271091481786E-002
 Born           2   5.1529298584935748E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3345216534603961     
 Born           1   2.6472272182658779E-002
 Born           2   4.8135186232809717E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6757688356490581     
 Born           1   2.6472272182627054E-002
 Born           2   4.8135186235170927E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0280288553526793     
 Born           1   2.6472272182653668E-002
 Born           2   4.8135186234143422E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3412475483371580     
 Born           1   2.7478271091479756E-002
 Born           2   5.1529298599259726E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.533541161880777     
 Born           1   2.0703252805172170E-002
 Born           2   2.9413045498758862E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7099315224019147     
 Born           1   2.7199285260730736E-002
 Born           2   5.1121037293326319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3006176095008812     
 Born           1   2.6202753322736562E-002
 Born           2   4.7752292643574696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9985992064114262     
 Born           1   2.6202753322712768E-002
 Born           2   4.7752292649229610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6078893225359252     
 Born           1   2.6202753322736794E-002
 Born           2   4.7752292645555913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3072720866737888     
 Born           1   2.7199285260725577E-002
 Born           2   5.1121037303945767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9916925049859437     
 Born           1   2.6202753322721432E-002
 Born           2   4.7752292639533306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6078893225315465     
 Born           1   2.6202753322711689E-002
 Born           2   4.7752292649575579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9917923491509439     
 Born           1   2.7199285260722617E-002
 Born           2   5.1121037296988320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3006176095012161     
 Born           1   2.6202753322738130E-002
 Born           2   4.7752292640556366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6078893225355841     
 Born           1   2.6202753322712029E-002
 Born           2   4.7752292648818203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9985992064104361     
 Born           1   2.6202753322738272E-002
 Born           2   4.7752292641218481E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3072720866737986     
 Born           1   2.7199285260722988E-002
 Born           2   5.1121037299305477E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   579.73617377939161     
 Born           1   2.0703252805172170E-002
 Born           2   2.9413045498758862E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.7099315224019147     
 Born           1   2.7199285260730736E-002
 Born           2   5.1121037293326319E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3006176095008812     
 Born           1   2.6202753322736562E-002
 Born           2   4.7752292643574696E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9985992064114262     
 Born           1   2.6202753322712768E-002
 Born           2   4.7752292649229610E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6078893225359252     
 Born           1   2.6202753322736794E-002
 Born           2   4.7752292645555913E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3072720866737888     
 Born           1   2.7199285260725577E-002
 Born           2   5.1121037303945767E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9916925049859437     
 Born           1   2.6202753322721432E-002
 Born           2   4.7752292639533306E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6078893225315465     
 Born           1   2.6202753322711689E-002
 Born           2   4.7752292649575579E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9917923491509439     
 Born           1   2.7199285260722617E-002
 Born           2   5.1121037296988320E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3006176095012161     
 Born           1   2.6202753322738130E-002
 Born           2   4.7752292640556366E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6078893225355841     
 Born           1   2.6202753322712029E-002
 Born           2   4.7752292648818203E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9985992064104361     
 Born           1   2.6202753322738272E-002
 Born           2   4.7752292641218481E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3072720866737986     
 Born           1   2.7199285260722988E-002
 Born           2   5.1121037299305477E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.257101334165966     
 Born           1   1.9790085160063801E-002
 Born           2   2.8348679871802726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1695821002196976     
 Born           1   2.6065228301623444E-002
 Born           2   4.9413085318786225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1675061768938613     
 Born           1   2.5107496485699519E-002
 Born           2   4.6151273404627855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8830458964159331     
 Born           1   2.5107496485675430E-002
 Born           2   4.6151273413346033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3413759700333916     
 Born           1   2.5107496485697121E-002
 Born           2   4.6151273408218245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1738701954847204     
 Born           1   2.6065228301618896E-002
 Born           2   4.9413085324319851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7608287410381696     
 Born           1   2.5107496485677842E-002
 Born           2   4.6151273405790072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3413759700292331     
 Born           1   2.5107496485684413E-002
 Born           2   4.6151273405311112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7609245103763094     
 Born           1   2.6065228301623337E-002
 Born           2   4.9413085316472334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1675061768941721     
 Born           1   2.5107496485692556E-002
 Born           2   4.6151273411533118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3413759700330647     
 Born           1   2.5107496485684350E-002
 Born           2   4.6151273406050945E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8830458964149877     
 Born           1   2.5107496485692025E-002
 Born           2   4.6151273414192788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1738701954847208     
 Born           1   2.6065228301622865E-002
 Born           2   4.9413085319507999E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   540.44092831577859     
 Born           1   1.9790085160063801E-002
 Born           2   2.8348679871802726E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.1695821002196976     
 Born           1   2.6065228301623444E-002
 Born           2   4.9413085318786225E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1675061768938613     
 Born           1   2.5107496485699519E-002
 Born           2   4.6151273404627855E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8830458964159331     
 Born           1   2.5107496485675430E-002
 Born           2   4.6151273413346033E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.3413759700333916     
 Born           1   2.5107496485697121E-002
 Born           2   4.6151273408218245E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1738701954847204     
 Born           1   2.6065228301618896E-002
 Born           2   4.9413085324319851E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.7608287410381696     
 Born           1   2.5107496485677842E-002
 Born           2   4.6151273405790072E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.3413759700292331     
 Born           1   2.5107496485684413E-002
 Born           2   4.6151273405311112E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.7609245103763094     
 Born           1   2.6065228301623337E-002
 Born           2   4.9413085316472334E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1675061768941721     
 Born           1   2.5107496485692556E-002
 Born           2   4.6151273411533118E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.3413759700330647     
 Born           1   2.5107496485684350E-002
 Born           2   4.6151273406050945E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8830458964149877     
 Born           1   2.5107496485692025E-002
 Born           2   4.6151273414192788E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1738701954847208     
 Born           1   2.6065228301622865E-002
 Born           2   4.9413085319507999E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.56421382139723     
 Born           1   1.6511823826388768E-002
 Born           2   2.4325193887079038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2443967594933429     
 Born           1   2.1896224341283299E-002
 Born           2   4.2738555755541403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7173892303546068     
 Born           1   2.1083726333483696E-002
 Born           2   3.9901004798316309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4922216085161009     
 Born           1   2.1083726333464111E-002
 Born           2   3.9901004800531483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4400690915470111     
 Born           1   2.1083726333481174E-002
 Born           2   3.9901004803223021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7226803633603887     
 Born           1   2.1896224341286370E-002
 Born           2   4.2738555751186780E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9800732326277557     
 Born           1   2.1083726333460708E-002
 Born           2   3.9901004804403785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4400690915436356     
 Born           1   2.1083726333466141E-002
 Born           2   3.9901004801117989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9801535944982795     
 Born           1   2.1896224341290474E-002
 Born           2   4.2738555750976553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7173892303548459     
 Born           1   2.1083726333481087E-002
 Born           2   3.9901004801205633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4400690915467447     
 Born           1   2.1083726333464798E-002
 Born           2   3.9901004801538652E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4922216085153015     
 Born           1   2.1083726333480549E-002
 Born           2   3.9901004801345312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7226803633603920     
 Born           1   2.1896224341276849E-002
 Born           2   4.2738555754686754E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   426.78133924046682     
 Born           1   1.6511823826388768E-002
 Born           2   2.4325193887079038E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2443967594933429     
 Born           1   2.1896224341283299E-002
 Born           2   4.2738555755541403E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7173892303546068     
 Born           1   2.1083726333483696E-002
 Born           2   3.9901004798316309E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4922216085161009     
 Born           1   2.1083726333464111E-002
 Born           2   3.9901004800531483E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4400690915470111     
 Born           1   2.1083726333481174E-002
 Born           2   3.9901004803223021E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7226803633603887     
 Born           1   2.1896224341286370E-002
 Born           2   4.2738555751186780E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9800732326277557     
 Born           1   2.1083726333460708E-002
 Born           2   3.9901004804403785E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4400690915436356     
 Born           1   2.1083726333466141E-002
 Born           2   3.9901004801117989E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9801535944982795     
 Born           1   2.1896224341290474E-002
 Born           2   4.2738555750976553E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7173892303548459     
 Born           1   2.1083726333481087E-002
 Born           2   3.9901004801205633E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4400690915467447     
 Born           1   2.1083726333464798E-002
 Born           2   3.9901004801538652E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4922216085153015     
 Born           1   2.1083726333480549E-002
 Born           2   3.9901004801345312E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7226803633603920     
 Born           1   2.1896224341276849E-002
 Born           2   4.2738555754686754E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   91.837064160643052     
 Born           1   1.3371582972620470E-002
 Born           2   2.0296601392866008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5729597466930860     
 Born           1   1.7816790687245645E-002
 Born           2   3.5869958415774801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3126986869088937     
 Born           1   1.7148637833547614E-002
 Born           2   3.3474085573131296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1407501648467564     
 Born           1   1.7148637833534954E-002
 Born           2   3.3474085570399201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6296219034105359     
 Born           1   1.7148637833549481E-002
 Born           2   3.3474085569669546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3169238374998784     
 Born           1   1.7816790687245301E-002
 Born           2   3.5869958419146121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2780139066920220     
 Born           1   1.7148637833534968E-002
 Born           2   3.3474085574318300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6296219034078905     
 Born           1   1.7148637833535620E-002
 Born           2   3.3474085578727385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2780785915762256     
 Born           1   1.7816790687243116E-002
 Born           2   3.5869958415809150E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3126986869090844     
 Born           1   1.7148637833551923E-002
 Born           2   3.3474085567832041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6296219034103321     
 Born           1   1.7148637833538059E-002
 Born           2   3.3474085570495370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1407501648461120     
 Born           1   1.7148637833548676E-002
 Born           2   3.3474085571861898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3169238374998784     
 Born           1   1.7816790687248011E-002
 Born           2   3.5869958412139512E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   347.32000815708926     
 Born           1   1.3371582972620470E-002
 Born           2   2.0296601392866008E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5729597466930860     
 Born           1   1.7816790687245645E-002
 Born           2   3.5869958415774801E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3126986869088937     
 Born           1   1.7148637833547614E-002
 Born           2   3.3474085573131296E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1407501648467564     
 Born           1   1.7148637833534954E-002
 Born           2   3.3474085570399201E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.6296219034105359     
 Born           1   1.7148637833549481E-002
 Born           2   3.3474085569669546E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3169238374998784     
 Born           1   1.7816790687245301E-002
 Born           2   3.5869958419146121E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2780139066920220     
 Born           1   1.7148637833534968E-002
 Born           2   3.3474085574318300E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.6296219034078905     
 Born           1   1.7148637833535620E-002
 Born           2   3.3474085578727385E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2780785915762256     
 Born           1   1.7816790687243116E-002
 Born           2   3.5869958415809150E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3126986869090844     
 Born           1   1.7148637833551923E-002
 Born           2   3.3474085567832041E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.6296219034103321     
 Born           1   1.7148637833538059E-002
 Born           2   3.3474085570495370E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1407501648461120     
 Born           1   1.7148637833548676E-002
 Born           2   3.3474085571861898E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3169238374998784     
 Born           1   1.7816790687248011E-002
 Born           2   3.5869958412139512E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.623100246998160     
 Born           1   1.3167847266533885E-002
 Born           2   2.0201661841291714E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7360299744021495     
 Born           1   1.7586604976515634E-002
 Born           2   3.5787015184311112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2512043595748215     
 Born           1   1.6924364793761668E-002
 Born           2   3.3392432737201922E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0874520794132827     
 Born           1   1.6924364793748630E-002
 Born           2   3.3392432734592525E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5065948844076646     
 Born           1   1.6924364793759587E-002
 Born           2   3.3392432734962875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2553911547552872     
 Born           1   1.7586604976511301E-002
 Born           2   3.5787015187365066E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1714524265423409     
 Born           1   1.6924364793747818E-002
 Born           2   3.3392432740013956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5065948844050836     
 Born           1   1.6924364793749588E-002
 Born           2   3.3392432736232313E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1715169789416229     
 Born           1   1.7586604976515506E-002
 Born           2   3.5787015189712587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2512043595749986     
 Born           1   1.6924364793758608E-002
 Born           2   3.3392432731697360E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5065948844074670     
 Born           1   1.6924364793747256E-002
 Born           2   3.3392432737944194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0874520794126392     
 Born           1   1.6924364793759510E-002
 Born           2   3.3392432737567603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2553911547552756     
 Born           1   1.7586604976512737E-002
 Born           2   3.5787015185526598E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   322.77570213067514     
 Born           1   1.3167847266533885E-002
 Born           2   2.0201661841291714E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7360299744021495     
 Born           1   1.7586604976515634E-002
 Born           2   3.5787015184311112E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2512043595748215     
 Born           1   1.6924364793761668E-002
 Born           2   3.3392432737201922E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0874520794132827     
 Born           1   1.6924364793748630E-002
 Born           2   3.3392432734592525E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.5065948844076646     
 Born           1   1.6924364793759587E-002
 Born           2   3.3392432734962875E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2553911547552872     
 Born           1   1.7586604976511301E-002
 Born           2   3.5787015187365066E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1714524265423409     
 Born           1   1.6924364793747818E-002
 Born           2   3.3392432740013956E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.5065948844050836     
 Born           1   1.6924364793749588E-002
 Born           2   3.3392432736232313E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1715169789416229     
 Born           1   1.7586604976515506E-002
 Born           2   3.5787015189712587E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2512043595749986     
 Born           1   1.6924364793758608E-002
 Born           2   3.3392432731697360E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.5065948844074670     
 Born           1   1.6924364793747256E-002
 Born           2   3.3392432737944194E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0874520794126392     
 Born           1   1.6924364793759510E-002
 Born           2   3.3392432737567603E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2553911547552756     
 Born           1   1.7586604976512737E-002
 Born           2   3.5787015185526598E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.274126061444662     
 Born           1   1.4124389739775849E-002
 Born           2   2.1810744552049381E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8369454681511250     
 Born           1   1.8923311281765116E-002
 Born           2   3.8742960695708155E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2943789494654652     
 Born           1   1.8208661197889303E-002
 Born           2   3.6148867182389570E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1252104169030164     
 Born           1   1.8208661197878208E-002
 Born           2   3.6148867174699046E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5933533407812863     
 Born           1   1.8208661197890844E-002
 Born           2   3.6148867181005193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2989749538100321     
 Born           1   1.8923311281761571E-002
 Born           2   3.8742960695407079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2466370869113081     
 Born           1   1.8208661197875283E-002
 Born           2   3.6148867178516210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5933533407785294     
 Born           1   1.8208661197874971E-002
 Born           2   3.6148867182930086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2467086848200828     
 Born           1   1.8923311281753959E-002
 Born           2   3.8742960698824559E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2943789494656561     
 Born           1   1.8208661197885504E-002
 Born           2   3.6148867185405461E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5933533407810829     
 Born           1   1.8208661197872990E-002
 Born           2   3.6148867178954160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1252104169023034     
 Born           1   1.8208661197886524E-002
 Born           2   3.6148867178299099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2989749538100288     
 Born           1   1.8923311281756214E-002
 Born           2   3.8742960696800320E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.65907892375958     
 Born           1   1.4124389739775849E-002
 Born           2   2.1810744552049381E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8369454681511250     
 Born           1   1.8923311281765116E-002
 Born           2   3.8742960695708155E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2943789494654652     
 Born           1   1.8208661197889303E-002
 Born           2   3.6148867182389570E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1252104169030164     
 Born           1   1.8208661197878208E-002
 Born           2   3.6148867174699046E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.5933533407812863     
 Born           1   1.8208661197890844E-002
 Born           2   3.6148867181005193E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2989749538100321     
 Born           1   1.8923311281761571E-002
 Born           2   3.8742960695407079E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2466370869113081     
 Born           1   1.8208661197875283E-002
 Born           2   3.6148867178516210E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.5933533407785294     
 Born           1   1.8208661197874971E-002
 Born           2   3.6148867182930086E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2467086848200828     
 Born           1   1.8923311281753959E-002
 Born           2   3.8742960698824559E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2943789494656561     
 Born           1   1.8208661197885504E-002
 Born           2   3.6148867185405461E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.5933533407810829     
 Born           1   1.8208661197872990E-002
 Born           2   3.6148867178954160E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1252104169023034     
 Born           1   1.8208661197886524E-002
 Born           2   3.6148867178299099E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2989749538100288     
 Born           1   1.8923311281756214E-002
 Born           2   3.8742960696800320E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.739028640937477     
 Born           1   1.5148827668802205E-002
 Born           2   2.3523511305888974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1322990341699670     
 Born           1   2.0364725327653550E-002
 Born           2   4.1911805449596179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3431178393264136     
 Born           1   1.9593724849754447E-002
 Born           2   3.9104018762382649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1678222216692735     
 Born           1   1.9593724849746374E-002
 Born           2   3.9104018763646700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6912787122312731     
 Born           1   1.9593724849765428E-002
 Born           2   3.9104018762767148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3481613363911937     
 Born           1   2.0364725327645435E-002
 Born           2   4.1911805454643458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3314976905347482     
 Born           1   1.9593724849751106E-002
 Born           2   3.9104018762454132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6912787122283048     
 Born           1   1.9593724849747154E-002
 Born           2   3.9104018757147945E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3315769784901881     
 Born           1   2.0364725327651090E-002
 Born           2   4.1911805450990300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3431178393266043     
 Born           1   1.9593724849762236E-002
 Born           2   3.9104018765875176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6912787122310462     
 Born           1   1.9593724849745763E-002
 Born           2   3.9104018765863230E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1678222216684708     
 Born           1   1.9593724849751280E-002
 Born           2   3.9104018764956078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3481613363911924     
 Born           1   2.0364725327639877E-002
 Born           2   4.1911805456419205E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.53086604254810     
 Born           1   1.5148827668802205E-002
 Born           2   2.3523511305888974E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1322990341699670     
 Born           1   2.0364725327653550E-002
 Born           2   4.1911805449596179E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3431178393264136     
 Born           1   1.9593724849754447E-002
 Born           2   3.9104018762382649E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1678222216692735     
 Born           1   1.9593724849746374E-002
 Born           2   3.9104018763646700E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.6912787122312731     
 Born           1   1.9593724849765428E-002
 Born           2   3.9104018762767148E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3481613363911937     
 Born           1   2.0364725327645435E-002
 Born           2   4.1911805454643458E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3314976905347482     
 Born           1   1.9593724849751106E-002
 Born           2   3.9104018762454132E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.6912787122283048     
 Born           1   1.9593724849747154E-002
 Born           2   3.9104018757147945E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3315769784901881     
 Born           1   2.0364725327651090E-002
 Born           2   4.1911805450990300E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3431178393266043     
 Born           1   1.9593724849762236E-002
 Born           2   3.9104018765875176E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.6912787122310462     
 Born           1   1.9593724849745763E-002
 Born           2   3.9104018765863230E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1678222216684708     
 Born           1   1.9593724849751280E-002
 Born           2   3.9104018764956078E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3481613363911924     
 Born           1   2.0364725327639877E-002
 Born           2   4.1911805456419205E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.967406066400841     
 Born           1   1.6191607260963088E-002
 Born           2   2.5258080257526896E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5825852787735837     
 Born           1   2.1843955170120798E-002
 Born           2   4.5147902122957397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3952722593174025     
 Born           1   2.1015271429334199E-002
 Born           2   4.2122058728062141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2134069716554694     
 Born           1   2.1015271429311654E-002
 Born           2   4.2122058733728168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7960516017335539     
 Born           1   2.1015271429335854E-002
 Born           2   4.2122058723801681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4007796802236245     
 Born           1   2.1843955170128423E-002
 Born           2   4.5147902110996709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4222909476782490     
 Born           1   2.1015271429315176E-002
 Born           2   4.2122058725870054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7960516017303609     
 Born           1   2.1015271429318919E-002
 Born           2   4.2122058730650376E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4223781922822996     
 Born           1   2.1843955170116162E-002
 Born           2   4.5147902121083699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3952722593176059     
 Born           1   2.1015271429328696E-002
 Born           2   4.2122058729158338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7960516017333075     
 Born           1   2.1015271429311401E-002
 Born           2   4.2122058729841697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2134069716545894     
 Born           1   2.1015271429336756E-002
 Born           2   4.2122058724298835E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4007796802236103     
 Born           1   2.1843955170121648E-002
 Born           2   4.5147902119120290E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.87749251253234     
 Born           1   1.6191607260963088E-002
 Born           2   2.5258080257526896E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.5825852787735837     
 Born           1   2.1843955170120798E-002
 Born           2   4.5147902122957397E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3952722593174025     
 Born           1   2.1015271429334199E-002
 Born           2   4.2122058728062141E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2134069716554694     
 Born           1   2.1015271429311654E-002
 Born           2   4.2122058733728168E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7960516017335539     
 Born           1   2.1015271429335854E-002
 Born           2   4.2122058723801681E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4007796802236245     
 Born           1   2.1843955170128423E-002
 Born           2   4.5147902110996709E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4222909476782490     
 Born           1   2.1015271429315176E-002
 Born           2   4.2122058725870054E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7960516017303609     
 Born           1   2.1015271429318919E-002
 Born           2   4.2122058730650376E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4223781922822996     
 Born           1   2.1843955170116162E-002
 Born           2   4.5147902121083699E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3952722593176059     
 Born           1   2.1015271429328696E-002
 Born           2   4.2122058729158338E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7960516017333075     
 Born           1   2.1015271429311401E-002
 Born           2   4.2122058729841697E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2134069716545894     
 Born           1   2.1015271429336756E-002
 Born           2   4.2122058724298835E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4007796802236103     
 Born           1   2.1843955170121648E-002
 Born           2   4.5147902119120290E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.608471179731374     
 Born           1   1.7165449903927675E-002
 Born           2   2.6871415746949434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.072965656188874     
 Born           1   2.3238077492647856E-002
 Born           2   4.8185863208160604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4462733752149850     
 Born           1   2.2355142653500141E-002
 Born           2   4.4955454488163107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2579715467785741     
 Born           1   2.2355142653479827E-002
 Born           2   4.4955454494599635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8984939076502041     
 Born           1   2.2355142653500571E-002
 Born           2   4.4955454491274564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4522207336637982     
 Born           1   2.3238077492649046E-002
 Born           2   4.8185863205123652E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5110634122488542     
 Born           1   2.2355142653478526E-002
 Born           2   4.4955454488704184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8984939076468055     
 Born           1   2.2355142653481229E-002
 Born           2   4.4955454495420634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5111581870200754     
 Born           1   2.3238077492654975E-002
 Born           2   4.8185863205630198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4462733752152048     
 Born           1   2.2355142653502535E-002
 Born           2   4.4955454491125113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8984939076499407     
 Born           1   2.2355142653480278E-002
 Born           2   4.4955454490074670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2579715467776063     
 Born           1   2.2355142653500231E-002
 Born           2   4.4955454495577782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4522207336637944     
 Born           1   2.3238077492647308E-002
 Born           2   4.8185863207865437E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.59675627417892     
 Born           1   1.7165449903927675E-002
 Born           2   2.6871415746949434E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.072965656188874     
 Born           1   2.3238077492647856E-002
 Born           2   4.8185863208160604E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4462733752149850     
 Born           1   2.2355142653500141E-002
 Born           2   4.4955454488163107E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2579715467785741     
 Born           1   2.2355142653479827E-002
 Born           2   4.4955454494599635E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8984939076502041     
 Born           1   2.2355142653500571E-002
 Born           2   4.4955454491274564E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4522207336637982     
 Born           1   2.3238077492649046E-002
 Born           2   4.8185863205123652E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5110634122488542     
 Born           1   2.2355142653478526E-002
 Born           2   4.4955454488704184E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8984939076468055     
 Born           1   2.2355142653481229E-002
 Born           2   4.4955454495420634E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5111581870200754     
 Born           1   2.3238077492654975E-002
 Born           2   4.8185863205630198E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4462733752152048     
 Born           1   2.2355142653502535E-002
 Born           2   4.4955454491125113E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8984939076499407     
 Born           1   2.2355142653480278E-002
 Born           2   4.4955454490074670E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2579715467776063     
 Born           1   2.2355142653500231E-002
 Born           2   4.4955454495577782E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4522207336637944     
 Born           1   2.3238077492647308E-002
 Born           2   4.8185863207865437E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   65.919921078341048     
 Born           1   1.7945682122147789E-002
 Born           2   2.8160003116665527E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.392496262558016     
 Born           1   2.4365768681711992E-002
 Born           2   5.0635795645376947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4888658090935010     
 Born           1   2.3439023119199178E-002
 Born           2   4.7240511321224593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2951791068368830     
 Born           1   2.3439023119180204E-002
 Born           2   4.7240511327789207E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9840355167586710     
 Born           1   2.3439023119201201E-002
 Born           2   4.7240511331701761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4951697887356201     
 Born           1   2.4365768681709674E-002
 Born           2   5.0635795651118232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5851894914554676     
 Born           1   2.3439023119176984E-002
 Born           2   4.7240511330322385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9840355167551214     
 Born           1   2.3439023119192749E-002
 Born           2   4.7240511317813029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5852903580405777     
 Born           1   2.4365768681708335E-002
 Born           2   5.0635795652632625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4888658090937164     
 Born           1   2.3439023119202873E-002
 Born           2   4.7240511323435648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9840355167584107     
 Born           1   2.3439023119182990E-002
 Born           2   4.7240511325789667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2951791068358478     
 Born           1   2.3439023119201655E-002
 Born           2   4.7240511329821456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4951697887355873     
 Born           1   2.4365768681713060E-002
 Born           2   5.0635795651121159E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.66903091247423     
 Born           1   1.7945682122147789E-002
 Born           2   2.8160003116665527E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.392496262558016     
 Born           1   2.4365768681711992E-002
 Born           2   5.0635795645376947E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4888658090935010     
 Born           1   2.3439023119199178E-002
 Born           2   4.7240511321224593E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2951791068368830     
 Born           1   2.3439023119180204E-002
 Born           2   4.7240511327789207E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9840355167586710     
 Born           1   2.3439023119201201E-002
 Born           2   4.7240511331701761E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4951697887356201     
 Born           1   2.4365768681709674E-002
 Born           2   5.0635795651118232E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5851894914554676     
 Born           1   2.3439023119176984E-002
 Born           2   4.7240511330322385E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9840355167551214     
 Born           1   2.3439023119192749E-002
 Born           2   4.7240511317813029E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5852903580405777     
 Born           1   2.4365768681708335E-002
 Born           2   5.0635795652632625E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4888658090937164     
 Born           1   2.3439023119202873E-002
 Born           2   4.7240511323435648E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9840355167584107     
 Born           1   2.3439023119182990E-002
 Born           2   4.7240511325789667E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2951791068358478     
 Born           1   2.3439023119201655E-002
 Born           2   4.7240511329821456E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4951697887355873     
 Born           1   2.4365768681713060E-002
 Born           2   5.0635795651121159E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   70.794748601285008     
 Born           1   1.8394835935916762E-002
 Born           2   2.8899929792536776E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.266232437569034     
 Born           1   2.5021851008856729E-002
 Born           2   5.2057506139340170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5144579979280459     
 Born           1   2.4069650992638806E-002
 Born           2   4.8566587430040851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3175290934920818     
 Born           1   2.4069650992614655E-002
 Born           2   4.8566587428752643E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0354267486522284     
 Born           1   2.4069650992643087E-002
 Born           2   4.8566587427320859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5209687602900683     
 Born           1   2.5021851008858381E-002
 Born           2   5.2057506134734282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6297219353999952     
 Born           1   2.4069650992616241E-002
 Born           2   4.8566587435141033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0354267486485922     
 Born           1   2.4069650992610943E-002
 Born           2   4.8566587438849140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6298263255406038     
 Born           1   2.5021851008858304E-002
 Born           2   5.2057506134768570E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5144579979282740     
 Born           1   2.4069650992632061E-002
 Born           2   4.8566587437891498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0354267486519606     
 Born           1   2.4069650992617722E-002
 Born           2   4.8566587434001604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3175290934910204     
 Born           1   2.4069650992635146E-002
 Born           2   4.8566587436147288E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5209687602900652     
 Born           1   2.5021851008860344E-002
 Born           2   5.2057506133872694E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.20545989350677     
 Born           1   1.8394835935916762E-002
 Born           2   2.8899929792536776E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.266232437569034     
 Born           1   2.5021851008856729E-002
 Born           2   5.2057506139340170E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5144579979280459     
 Born           1   2.4069650992638806E-002
 Born           2   4.8566587430040851E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3175290934920818     
 Born           1   2.4069650992614655E-002
 Born           2   4.8566587428752643E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0354267486522284     
 Born           1   2.4069650992643087E-002
 Born           2   4.8566587427320859E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5209687602900683     
 Born           1   2.5021851008858381E-002
 Born           2   5.2057506134734282E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6297219353999952     
 Born           1   2.4069650992616241E-002
 Born           2   4.8566587435141033E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0354267486485922     
 Born           1   2.4069650992610943E-002
 Born           2   4.8566587438849140E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6298263255406038     
 Born           1   2.5021851008858304E-002
 Born           2   5.2057506134768570E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5144579979282740     
 Born           1   2.4069650992632061E-002
 Born           2   4.8566587437891498E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0354267486519606     
 Born           1   2.4069650992617722E-002
 Born           2   4.8566587434001604E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3175290934910204     
 Born           1   2.4069650992635146E-002
 Born           2   4.8566587436147288E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5209687602900652     
 Born           1   2.5021851008860344E-002
 Born           2   5.2057506133872694E-005
 end RHOVAL
10.11.2023 12:17:10:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:17:10:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71245734
          p =  0.74939192
          d =  9.54751829
          ns   9.54751829
          -------------------
          TOT 11.00606150
   ==========================
      2   s =  0.70959604
          p =  0.70591186
          d =  9.54053653
          ns   9.54053653
          -------------------
          TOT 10.95247209
   ==========================
      3   s =  0.70958816
          p =  0.70590676
          d =  9.54053630
          ns   9.54053630
          -------------------
          TOT 10.95245926
   ==========================
      4   s =  0.70958816
          p =  0.70590676
          d =  9.54053630
          ns   9.54053630
          -------------------
          TOT 10.95245926
   ==========================
      5   s =  0.70958816
          p =  0.70590676
          d =  9.54053630
          ns   9.54053630
          -------------------
          TOT 10.95245926
   ==========================
      6   s =  0.70959604
          p =  0.70591186
          d =  9.54053653
          ns   9.54053653
          -------------------
          TOT 10.95247209
   ==========================
      7   s =  0.70958816
          p =  0.70590676
          d =  9.54053630
          ns   9.54053630
          -------------------
          TOT 10.95245926
   ==========================
      8   s =  0.70958816
          p =  0.70590676
          d =  9.54053630
          ns   9.54053630
          -------------------
          TOT 10.95245926
   ==========================
      9   s =  0.70959604
          p =  0.70591186
          d =  9.54053653
          ns   9.54053653
          -------------------
          TOT 10.95247209
   ==========================
     10   s =  0.70958816
          p =  0.70590676
          d =  9.54053630
          ns   9.54053630
          -------------------
          TOT 10.95245926
   ==========================
     11   s =  0.70958816
          p =  0.70590676
          d =  9.54053630
          ns   9.54053630
          -------------------
          TOT 10.95245926
   ==========================
     12   s =  0.70958816
          p =  0.70590676
          d =  9.54053630
          ns   9.54053630
          -------------------
          TOT 10.95245926
   ==========================
     13   s =  0.70959604
          p =  0.70591186
          d =  9.54053653
          ns   9.54053653
          -------------------
          TOT 10.95247209

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

10.11.2023 12:17:10:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:17:10:  >>>>>>>>>>>>>>>>>>>>> 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 12:17:10:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:10:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.006061
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =     0.006061

  Atom    2 charge in wigner seitz cell =   28.952472
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047528

  Atom    3 charge in wigner seitz cell =   28.952459
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047541

  Atom    4 charge in wigner seitz cell =   28.952459
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047541

  Atom    5 charge in wigner seitz cell =   28.952459
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047541

  Atom    6 charge in wigner seitz cell =   28.952472
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047528

  Atom    7 charge in wigner seitz cell =   28.952459
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047541

  Atom    8 charge in wigner seitz cell =   28.952459
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047541

  Atom    9 charge in wigner seitz cell =   28.952472
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047528

  Atom   10 charge in wigner seitz cell =   28.952459
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047541

  Atom   11 charge in wigner seitz cell =   28.952459
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047541

  Atom   12 charge in wigner seitz cell =   28.952459
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047541

  Atom   13 charge in wigner seitz cell =   28.952472
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047528

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:17:10:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:10:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:10:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:10:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:17:10:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:10:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:10:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:10:  >>>>>>>>>>>>>>>>>>>>> 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 12:17:11:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:11:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:11:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:11:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:11:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:11:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  2.7945D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.0657D-02
      rms-error for atom  2 :v+ + v- =  2.6239D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  1.0836D-02
      rms-error for atom  3 :v+ + v- =  2.6234D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  1.0838D-02
      rms-error for atom  4 :v+ + v- =  2.6234D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  1.0838D-02
      rms-error for atom  5 :v+ + v- =  2.6234D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  1.0838D-02
      rms-error for atom  6 :v+ + v- =  2.6239D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  1.0836D-02
      rms-error for atom  7 :v+ + v- =  2.6234D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  1.0838D-02
      rms-error for atom  8 :v+ + v- =  2.6234D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  1.0838D-02
      rms-error for atom  9 :v+ + v- =  2.6239D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  1.0836D-02
      rms-error for atom 10 :v+ + v- =  2.6234D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  1.0838D-02
      rms-error for atom 11 :v+ + v- =  2.6234D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  1.0838D-02
      rms-error for atom 12 :v+ + v- =  2.6234D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  1.0838D-02
      rms-error for atom 13 :v+ + v- =  2.6239D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  1.0836D-02
      ITERATION   3 average rms-error : v+ + v- =  1.1140D-02
10.11.2023 12:17:11:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:11:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   5.6047518795286216E-015
 cutting pot. ispin           1 iatom           1 ilm           3 rms   2.1854633916449576E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   5.0008086174859044E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   4.5273175587437524E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   2.4324455787391041E-017
 cutting pot. ispin           1 iatom           1 ilm           7 rms   1.1996090902970959E-007
 cutting pot. ispin           1 iatom           1 ilm           8 rms   5.5670774329790834E-017
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.6969762165173805E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   5.6382879858852496E-016
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.3538425336450403E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   5.6989489107972692E-016
 cutting pot. ispin           1 iatom           1 ilm          13 rms   2.6898604867717297E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   1.1053730016909113E-016
 cutting pot. ispin           1 iatom           1 ilm          15 rms   4.6016300391719742E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   1.2187971944852003E-016
 cutting pot. ispin           1 iatom           1 ilm          17 rms   2.2682020815383651E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.9042768161707493E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   5.5537809735938388E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   3.5983110743901014E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   2.5459168117569312E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.3189608048005535E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   6.1590902942629634E-018
 cutting pot. ispin           1 iatom           2 ilm           3 rms   2.1506286495971338E-016
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.4975920108552410E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   2.4224296604834264E-018
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.2133658198531574E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   5.7037935845902279E-017
 cutting pot. ispin           1 iatom           2 ilm           9 rms   5.2675487873257667E-016
 cutting pot. ispin           1 iatom           2 ilm          10 rms   3.1832877657294613E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   5.2584894125809427E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.6406206147824471E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   2.4563504897952851E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.6406206147801556E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.8963561411831426E-017
 cutting pot. ispin           1 iatom           2 ilm          16 rms   3.1832877657374931E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.8942225400950916E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   3.7564497620647604E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.5425220684313893E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   2.5399688139824513E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   2.5607951567790603E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   1.5681327348721934E-016
 cutting pot. ispin           1 iatom           2 ilm          24 rms   6.3041528497063249E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms   2.7366372684863585E-015
 cutting pot. ispin           1 iatom           3 ilm           5 rms   2.0377319235247660E-016
 cutting pot. ispin           1 iatom           3 ilm           6 rms   8.7733922133658263E-016
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1069492191219717E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.4969505251828228E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.3805951048434514E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   2.1625006370963929E-016
 cutting pot. ispin           1 iatom           3 ilm          11 rms   9.4478644506943082E-017
 cutting pot. ispin           1 iatom           3 ilm          12 rms   2.1672384824199640E-016
 cutting pot. ispin           1 iatom           3 ilm          13 rms   3.7612964007742851E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   2.9835581571617531E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.0368575006559833E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   3.8054010350022576E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   6.2696540365375218E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   7.8358861387261860E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   2.5671646072254966E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   2.7671074179801647E-017
 cutting pot. ispin           1 iatom           3 ilm          22 rms   5.4538963538194550E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.4919941025073693E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.4431611884196680E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   8.0636918819537603E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   3.5650793540492462E-017
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.4969505247634875E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1069492191176511E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   4.0023252459663273E-016
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.3805951048529707E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   3.8054010350018408E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   1.5962013501964184E-017
 cutting pot. ispin           1 iatom           4 ilm          12 rms   2.9835581571601853E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   3.7612964007755200E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   1.0349300565142123E-016
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.0368575006636356E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   1.1087401886638721E-016
 cutting pot. ispin           1 iatom           4 ilm          17 rms   1.1788634405252401E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.4431611884153648E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   1.0845426410466063E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   5.4538963547193868E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   1.5907444051114442E-017
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.4919941025097011E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   4.3503091563610645E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   2.5208541377208925E-015
 cutting pot. ispin           1 iatom           5 ilm           5 rms   9.1402598052822683E-017
 cutting pot. ispin           1 iatom           5 ilm           6 rms   9.3092273126219485E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1069492191224514E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.4969505251826905E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.3805951048440119E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   2.1525699684624037E-016
 cutting pot. ispin           1 iatom           5 ilm          11 rms   9.7920551105638746E-017
 cutting pot. ispin           1 iatom           5 ilm          12 rms   2.3394750564055850E-016
 cutting pot. ispin           1 iatom           5 ilm          13 rms   3.7612964007745036E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   2.9835581571616203E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.0368575006559394E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   3.8054010350021324E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   6.0103389804487278E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   8.4393369125773448E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   3.6616143887846857E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   2.9721053670222793E-017
 cutting pot. ispin           1 iatom           5 ilm          22 rms   5.4538963538194035E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.4919941025075129E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.4431611884196545E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   2.8910051680835589E-017
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.4975920108553906E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   1.0181668620968405E-017
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.2133658198524299E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   2.7604201715454820E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   4.3531166599999180E-016
 cutting pot. ispin           1 iatom           6 ilm          10 rms   3.1832877657316221E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   9.5617262351488588E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.6406206147812192E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   5.5505565778211252E-018
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.6406206147799198E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   3.9853205815675550E-017
 cutting pot. ispin           1 iatom           6 ilm          16 rms   3.1832877657343391E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.5970383029984687E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   3.2324090782052077E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.5425220684309841E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   2.5811871552788779E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   2.4026944306865743E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   2.0246459728743744E-016
 cutting pot. ispin           1 iatom           6 ilm          24 rms   1.5842553192026336E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   6.7070918138251656E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   8.4408388362185891E-017
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.4969505247633552E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1069492191175080E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   4.1744102798251076E-016
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.3805951048528872E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   3.8054010350016022E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   1.0674002181909150E-017
 cutting pot. ispin           1 iatom           7 ilm          12 rms   2.9835581571601403E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   3.7612964007758859E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   1.1688363171720738E-016
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.0368575006636572E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   7.8799282186232423E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   2.7473147737401886E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.4431611884153440E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   9.1929242831925559E-018
 cutting pot. ispin           1 iatom           7 ilm          20 rms   5.4538963547193577E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   1.6750199958451274E-017
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.4919941025096859E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   4.3504519461869453E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   1.2193081508217068E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   4.1146778095716116E-017
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.4969505247627974E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1069492191258401E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   5.8111779293434873E-017
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.3805951048390332E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   3.8054010350022734E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   4.3410844534524301E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   2.9835581571623781E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   3.7612964007710314E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   1.5656592353993647E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.0368575006587957E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   1.5311921648736754E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   2.7208192950438506E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.4431611884156456E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   5.4729678323595568E-018
 cutting pot. ispin           1 iatom           8 ilm          20 rms   5.4538963547153238E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   4.0587917471562028E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.4919941025064702E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   6.2550026899823854E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   3.2023199543540750E-016
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.4975920108555245E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   5.5891550308365493E-017
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.2133658198543576E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   5.0156987338864891E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   4.4578475468419438E-016
 cutting pot. ispin           1 iatom           9 ilm          10 rms   3.1832877657289967E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   3.0979988217873553E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.6406206147821489E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   3.7011752940008551E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.6406206147802803E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   1.5012839497721975E-017
 cutting pot. ispin           1 iatom           9 ilm          16 rms   3.1832877657367921E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.9152507802572079E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   7.5636009190508331E-018
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.5425220684314091E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   2.7910893943443529E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   2.4218825553309299E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   1.1923168015048933E-016
 cutting pot. ispin           1 iatom           9 ilm          24 rms   5.3746134919650359E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   3.8489848048122846E-015
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.0903115453629175E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   1.2570171586398793E-015
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1069492191212219E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.4969505251830423E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.3805951048448511E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   3.6225291055477608E-016
 cutting pot. ispin           1 iatom          10 ilm          11 rms   7.8895568214969655E-017
 cutting pot. ispin           1 iatom          10 ilm          12 rms   3.4288547183101811E-016
 cutting pot. ispin           1 iatom          10 ilm          13 rms   3.7612964007748472E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   2.9835581571618816E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.0368575006571130E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   3.8054010350020863E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   8.3059437148381303E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   1.1265439651399466E-016
 cutting pot. ispin           1 iatom          10 ilm          19 rms   2.0511394232924802E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   4.2930860757634741E-017
 cutting pot. ispin           1 iatom          10 ilm          22 rms   5.4538963538193635E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.4919941025077750E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.4431611884196987E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   4.4445468611982651E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   5.0762427963077750E-017
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.4969505247625638E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1069492191255073E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   6.1523651823244111E-018
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.3805951048393726E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   3.8054010350021731E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   1.1732969929820918E-017
 cutting pot. ispin           1 iatom          11 ilm          12 rms   2.9835581571621467E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   3.7612964007711517E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   3.0636200454551635E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.0368575006588006E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   3.8571494010373020E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   4.7335931966465488E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.4431611884156232E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   2.0587918773314394E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   5.4538963547152241E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   5.0977015629084412E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.4919941025065531E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   9.9989266439635532E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   3.5240238600509590E-015
 cutting pot. ispin           1 iatom          12 ilm           5 rms   2.1731246302857022E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   1.3139284082955011E-015
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1069492191213564E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.4969505251830819E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.3805951048454853E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   3.4038796400557542E-016
 cutting pot. ispin           1 iatom          12 ilm          11 rms   7.9321501127332290E-017
 cutting pot. ispin           1 iatom          12 ilm          12 rms   3.7378455844838855E-016
 cutting pot. ispin           1 iatom          12 ilm          13 rms   3.7612964007750473E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   2.9835581571616479E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.0368575006572702E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   3.8054010350019291E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   8.0435274861505084E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   1.1855093867511282E-016
 cutting pot. ispin           1 iatom          12 ilm          19 rms   2.7587992915253400E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   4.4678626159928885E-017
 cutting pot. ispin           1 iatom          12 ilm          22 rms   5.4538963538192761E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.4919941025079314E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.4431611884196946E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   5.1853169518944360E-018
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.4975920108562449E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   5.6496671925406709E-017
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.2133658198514747E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   7.1684869904676968E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   5.3014271562510154E-016
 cutting pot. ispin           1 iatom          13 ilm          10 rms   3.1832877657319317E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   4.3736087716143069E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.6406206147807438E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   6.0326327103398396E-018
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.6406206147799832E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   6.0535046167155564E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   3.1832877657343158E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.6196192139209511E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   6.0564349869667839E-018
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.5425220684310445E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   2.6336225230909357E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   3.2269842751935193E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   2.2674121346449121E-016
 cutting pot. ispin           1 iatom          13 ilm          24 rms   9.9004566234066477E-018
10.11.2023 12:17:11:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:11:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:11:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:11:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.62492149 p =  -428.75943057

       valence  contribution :  s =    -0.29153047 p =    -0.20834096
                                d =    -1.85300323
                                ns      0.00104374
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.73618296
                                   band energy per atom :   -2.3518309053

     coulomb  contribution :   0   1423.46935602  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00000198
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.46935404

     ex.-cor. contribution :   0   -130.09263038  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00166352
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09096686

     eff. pot. contribution     :  -2704.10849440
     total double counting contribution                 :  -1410.73010722

   Total contribution of atom  1 = -3309.46629019
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.59078059 p =  -428.69009309

       valence  contribution :  s =    -0.27754851 p =    -0.19117166
                                d =    -1.79454731
                                ns      0.00120094
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.54294022
                                   band energy per atom :   -2.2620665366

     coulomb  contribution :   0   1422.76379391  1     -0.00010353
                               2      0.00000397  3     -0.00000123
                               4     -0.00000015
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.76369296

     ex.-cor. contribution :   0   -130.05560170  1     -0.00007225
                               2     -0.00000552  3     -0.00000082
                               4      0.00177292
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05390738

     eff. pot. contribution     :  -2703.58210692
     total double counting contribution                 :  -1410.87232134

   Total contribution of atom  2 = -3309.41526155
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.59078964 p =  -428.69011181

       valence  contribution :  s =    -0.27754363 p =    -0.19117445
                                d =    -1.79456076
                                ns      0.00120083
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.54297946
                                   band energy per atom :   -2.2620780122

     coulomb  contribution :   0   1422.76358395  1     -0.00010351
                               2      0.00000396  3     -0.00000123
                               4     -0.00000014
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.76348303

     ex.-cor. contribution :   0   -130.05559355  1     -0.00007222
                               2     -0.00000552  3     -0.00000082
                               4      0.00177272
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05389938

     eff. pot. contribution     :  -2703.58184987
     total double counting contribution                 :  -1410.87226622

   Total contribution of atom  3 = -3309.41524569
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.59078964 p =  -428.69011181

       valence  contribution :  s =    -0.27754363 p =    -0.19117445
                                d =    -1.79456076
                                ns      0.00120083
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.54297946
                                   band energy per atom :   -2.2620780122

     coulomb  contribution :   0   1422.76358395  1     -0.00010351
                               2      0.00000396  3     -0.00000123
                               4     -0.00000014
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.76348303

     ex.-cor. contribution :   0   -130.05559355  1     -0.00007222
                               2     -0.00000552  3     -0.00000082
                               4      0.00177272
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05389938

     eff. pot. contribution     :  -2703.58184987
     total double counting contribution                 :  -1410.87226622

   Total contribution of atom  4 = -3309.41524569
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.59078964 p =  -428.69011181

       valence  contribution :  s =    -0.27754363 p =    -0.19117445
                                d =    -1.79456076
                                ns      0.00120083
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.54297946
                                   band energy per atom :   -2.2620780122

     coulomb  contribution :   0   1422.76358395  1     -0.00010351
                               2      0.00000396  3     -0.00000123
                               4     -0.00000014
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.76348303

     ex.-cor. contribution :   0   -130.05559355  1     -0.00007222
                               2     -0.00000552  3     -0.00000082
                               4      0.00177272
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05389938

     eff. pot. contribution     :  -2703.58184987
     total double counting contribution                 :  -1410.87226622

   Total contribution of atom  5 = -3309.41524569
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.59078059 p =  -428.69009309

       valence  contribution :  s =    -0.27754851 p =    -0.19117166
                                d =    -1.79454731
                                ns      0.00120094
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.54294022
                                   band energy per atom :   -2.2620665366

     coulomb  contribution :   0   1422.76379391  1     -0.00010353
                               2      0.00000397  3     -0.00000123
                               4     -0.00000015
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.76369296

     ex.-cor. contribution :   0   -130.05560170  1     -0.00007225
                               2     -0.00000552  3     -0.00000082
                               4      0.00177292
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05390738

     eff. pot. contribution     :  -2703.58210692
     total double counting contribution                 :  -1410.87232134

   Total contribution of atom  6 = -3309.41526155
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.59078964 p =  -428.69011181

       valence  contribution :  s =    -0.27754363 p =    -0.19117445
                                d =    -1.79456076
                                ns      0.00120083
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.54297946
                                   band energy per atom :   -2.2620780122

     coulomb  contribution :   0   1422.76358395  1     -0.00010351
                               2      0.00000396  3     -0.00000123
                               4     -0.00000014
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.76348303

     ex.-cor. contribution :   0   -130.05559355  1     -0.00007222
                               2     -0.00000552  3     -0.00000082
                               4      0.00177272
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05389938

     eff. pot. contribution     :  -2703.58184987
     total double counting contribution                 :  -1410.87226622

   Total contribution of atom  7 = -3309.41524569
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.59078964 p =  -428.69011181

       valence  contribution :  s =    -0.27754363 p =    -0.19117445
                                d =    -1.79456076
                                ns      0.00120083
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.54297946
                                   band energy per atom :   -2.2620780122

     coulomb  contribution :   0   1422.76358395  1     -0.00010351
                               2      0.00000396  3     -0.00000123
                               4     -0.00000014
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.76348303

     ex.-cor. contribution :   0   -130.05559355  1     -0.00007222
                               2     -0.00000552  3     -0.00000082
                               4      0.00177272
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05389938

     eff. pot. contribution     :  -2703.58184987
     total double counting contribution                 :  -1410.87226622

   Total contribution of atom  8 = -3309.41524569
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.59078059 p =  -428.69009309

       valence  contribution :  s =    -0.27754851 p =    -0.19117166
                                d =    -1.79454731
                                ns      0.00120094
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.54294022
                                   band energy per atom :   -2.2620665366

     coulomb  contribution :   0   1422.76379391  1     -0.00010353
                               2      0.00000397  3     -0.00000123
                               4     -0.00000015
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.76369296

     ex.-cor. contribution :   0   -130.05560170  1     -0.00007225
                               2     -0.00000552  3     -0.00000082
                               4      0.00177292
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05390738

     eff. pot. contribution     :  -2703.58210692
     total double counting contribution                 :  -1410.87232134

   Total contribution of atom  9 = -3309.41526155
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.59078964 p =  -428.69011181

       valence  contribution :  s =    -0.27754363 p =    -0.19117445
                                d =    -1.79456076
                                ns      0.00120083
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.54297946
                                   band energy per atom :   -2.2620780122

     coulomb  contribution :   0   1422.76358395  1     -0.00010351
                               2      0.00000396  3     -0.00000123
                               4     -0.00000014
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.76348303

     ex.-cor. contribution :   0   -130.05559355  1     -0.00007222
                               2     -0.00000552  3     -0.00000082
                               4      0.00177272
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05389938

     eff. pot. contribution     :  -2703.58184987
     total double counting contribution                 :  -1410.87226622

   Total contribution of atom 10 = -3309.41524569
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.59078964 p =  -428.69011181

       valence  contribution :  s =    -0.27754363 p =    -0.19117445
                                d =    -1.79456076
                                ns      0.00120083
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.54297946
                                   band energy per atom :   -2.2620780122

     coulomb  contribution :   0   1422.76358395  1     -0.00010351
                               2      0.00000396  3     -0.00000123
                               4     -0.00000014
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.76348303

     ex.-cor. contribution :   0   -130.05559355  1     -0.00007222
                               2     -0.00000552  3     -0.00000082
                               4      0.00177272
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05389938

     eff. pot. contribution     :  -2703.58184987
     total double counting contribution                 :  -1410.87226622

   Total contribution of atom 11 = -3309.41524569
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.59078964 p =  -428.69011181

       valence  contribution :  s =    -0.27754363 p =    -0.19117445
                                d =    -1.79456076
                                ns      0.00120083
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.54297946
                                   band energy per atom :   -2.2620780122

     coulomb  contribution :   0   1422.76358395  1     -0.00010351
                               2      0.00000396  3     -0.00000123
                               4     -0.00000014
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.76348303

     ex.-cor. contribution :   0   -130.05559355  1     -0.00007222
                               2     -0.00000552  3     -0.00000082
                               4      0.00177272
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05389938

     eff. pot. contribution     :  -2703.58184987
     total double counting contribution                 :  -1410.87226622

   Total contribution of atom 12 = -3309.41524569
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.59078059 p =  -428.69009309

       valence  contribution :  s =    -0.27754851 p =    -0.19117166
                                d =    -1.79454731
                                ns      0.00120094
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.54294022
                                   band energy per atom :   -2.2620665366

     coulomb  contribution :   0   1422.76379391  1     -0.00010353
                               2      0.00000397  3     -0.00000123
                               4     -0.00000015
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.76369296

     ex.-cor. contribution :   0   -130.05560170  1     -0.00007225
                               2     -0.00000552  3     -0.00000082
                               4      0.00177292
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05390738

     eff. pot. contribution     :  -2703.58210692
     total double counting contribution                 :  -1410.87232134

   Total contribution of atom 13 = -3309.41526155
                                   sum of band energies :  -29.4967211490
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.44930188
                                eV  :  -585354.84071148
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:17:11:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            4
10.11.2023 12:17:11:  >>>>>>>>>>>>>>>>>>>>>  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   1062.0492266533490     
 Born           1   1.5957101573751197E-002
 Born           2   1.8187675350323388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2476941632689620     
 Born           1   2.0392428545222042E-002
 Born           2   3.0299254007403821E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7462905506724598     
 Born           1   1.9695032388410749E-002
 Born           2   2.8402800471581753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7462052237841168     
 Born           1   1.9695032388399234E-002
 Born           2   2.8402800477984729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4915037868945493     
 Born           1   1.9695032388415488E-002
 Born           2   2.8402800476910929E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7462637013452933     
 Born           1   2.0392428545212494E-002
 Born           2   3.0299254009770393E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4924689295571065     
 Born           1   1.9695032388408786E-002
 Born           2   2.8402800473137573E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4923836026686175     
 Born           1   1.9695032388373033E-002
 Born           2   2.8402800504571782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4924689251286969     
 Born           1   2.0392428545194023E-002
 Born           2   3.0299254023742419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7462905506724415     
 Born           1   1.9695032388405996E-002
 Born           2   2.8402800487031956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4915037868939596     
 Born           1   1.9695032388402273E-002
 Born           2   2.8402800475743544E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7462052237844241     
 Born           1   1.9695032388415395E-002
 Born           2   2.8402800486251554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7462637013452937     
 Born           1   2.0392428545216074E-002
 Born           2   3.0299254003962627E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1112.9827815956721     
 Born           1   1.5957101573751197E-002
 Born           2   1.8187675350323388E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6552716421703133     
 Born           1   2.0392428545222042E-002
 Born           2   3.0299254007403821E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7462905506724598     
 Born           1   1.9695032388410749E-002
 Born           2   2.8402800471581753E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7462052237841168     
 Born           1   1.9695032388399234E-002
 Born           2   2.8402800477984729E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4915037868945493     
 Born           1   1.9695032388415488E-002
 Born           2   2.8402800476910929E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7462637013452933     
 Born           1   2.0392428545212494E-002
 Born           2   3.0299254009770393E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4924689295571065     
 Born           1   1.9695032388408786E-002
 Born           2   2.8402800473137573E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4923836026686175     
 Born           1   1.9695032388373033E-002
 Born           2   2.8402800504571782E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4924689251286969     
 Born           1   2.0392428545194023E-002
 Born           2   3.0299254023742419E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7462905506724415     
 Born           1   1.9695032388405996E-002
 Born           2   2.8402800487031956E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4915037868939596     
 Born           1   1.9695032388402273E-002
 Born           2   2.8402800475743544E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7462052237844241     
 Born           1   1.9695032388415395E-002
 Born           2   2.8402800486251554E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7462637013452937     
 Born           1   2.0392428545216074E-002
 Born           2   3.0299254003962627E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.321813055614513     
 Born           1   1.5807155832829177E-002
 Born           2   1.7986944153328894E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1777152993358992     
 Born           1   2.0203685173798894E-002
 Born           2   2.9973489166197510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7397629553728056     
 Born           1   1.9512862560693088E-002
 Born           2   2.8097199123407496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7396777333967925     
 Born           1   1.9512862560682513E-002
 Born           2   2.8097199116655566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4784509511016131     
 Born           1   1.9512862560678891E-002
 Born           2   2.8097199111345018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7397361857166986     
 Born           1   2.0203685173810649E-002
 Born           2   2.9973489173200721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4794139235089210     
 Born           1   1.9512862560675769E-002
 Born           2   2.8097199125235813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4793287015289609     
 Born           1   1.9512862560650528E-002
 Born           2   2.8097199124670724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4794139190988487     
 Born           1   2.0203685173812120E-002
 Born           2   2.9973489163195473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7397629553727936     
 Born           1   1.9512862560671314E-002
 Born           2   2.8097199109168601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4784509511010286     
 Born           1   1.9512862560669520E-002
 Born           2   2.8097199110696415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7396777333970967     
 Born           1   1.9512862560693820E-002
 Born           2   2.8097199122620003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7397361857166977     
 Born           1   2.0203685173806007E-002
 Born           2   2.9973489173415336E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1108.9459317691330     
 Born           1   1.5807155832829177E-002
 Born           2   1.7986944153328894E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5816485618776213     
 Born           1   2.0203685173798894E-002
 Born           2   2.9973489166197510E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7397629553728056     
 Born           1   1.9512862560693088E-002
 Born           2   2.8097199123407496E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7396777333967925     
 Born           1   1.9512862560682513E-002
 Born           2   2.8097199116655566E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4784509511016131     
 Born           1   1.9512862560678891E-002
 Born           2   2.8097199111345018E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7397361857166986     
 Born           1   2.0203685173810649E-002
 Born           2   2.9973489173200721E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4794139235089210     
 Born           1   1.9512862560675769E-002
 Born           2   2.8097199125235813E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4793287015289609     
 Born           1   1.9512862560650528E-002
 Born           2   2.8097199124670724E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4794139190988487     
 Born           1   2.0203685173812120E-002
 Born           2   2.9973489163195473E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7397629553727936     
 Born           1   1.9512862560671314E-002
 Born           2   2.8097199109168601E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4784509511010286     
 Born           1   1.9512862560669520E-002
 Born           2   2.8097199110696415E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7396777333970967     
 Born           1   1.9512862560693820E-002
 Born           2   2.8097199122620003E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7397361857166977     
 Born           1   2.0203685173806007E-002
 Born           2   2.9973489173415336E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.991673171826832     
 Born           1   1.5495498190105192E-002
 Born           2   1.7581697100873353E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0331870246414443     
 Born           1   1.9809740992039863E-002
 Born           2   2.9307548335710163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7267038516232422     
 Born           1   1.9132790980588683E-002
 Born           2   2.7473173243434914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7266188337945252     
 Born           1   1.9132790980576804E-002
 Born           2   2.7473173242625360E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4523374321266109     
 Born           1   1.9132790980573938E-002
 Born           2   2.7473173248977050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7266772367053886     
 Born           1   1.9809740992060530E-002
 Born           2   2.9307548320609690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4532960748263539     
 Born           1   1.9132790980588388E-002
 Born           2   2.7473173218350483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4532110569851957     
 Born           1   1.9132790980574344E-002
 Born           2   2.7473173230397562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4532960704539137     
 Born           1   1.9809740992011753E-002
 Born           2   2.9307548333016775E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7267038516232254     
 Born           1   1.9132790980583389E-002
 Born           2   2.7473173240624638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4523374321260203     
 Born           1   1.9132790980575635E-002
 Born           2   2.7473173243497133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7266188337948276     
 Born           1   1.9132790980604070E-002
 Born           2   2.7473173216608960E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7266772367053869     
 Born           1   1.9809740992027310E-002
 Born           2   2.9307548321126926E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.3540080446633     
 Born           1   1.5495498190105192E-002
 Born           2   1.7581697100873353E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4297186085277138     
 Born           1   1.9809740992039863E-002
 Born           2   2.9307548335710163E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7267038516232422     
 Born           1   1.9132790980588683E-002
 Born           2   2.7473173243434914E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7266188337945252     
 Born           1   1.9132790980576804E-002
 Born           2   2.7473173242625360E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4523374321266109     
 Born           1   1.9132790980573938E-002
 Born           2   2.7473173248977050E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7266772367053886     
 Born           1   1.9809740992060530E-002
 Born           2   2.9307548320609690E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4532960748263539     
 Born           1   1.9132790980588388E-002
 Born           2   2.7473173218350483E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4532110569851957     
 Born           1   1.9132790980574344E-002
 Born           2   2.7473173230397562E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4532960704539137     
 Born           1   1.9809740992011753E-002
 Born           2   2.9307548333016775E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7267038516232254     
 Born           1   1.9132790980583389E-002
 Born           2   2.7473173240624638E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4523374321260203     
 Born           1   1.9132790980575635E-002
 Born           2   2.7473173243497133E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7266188337948276     
 Born           1   1.9132790980604070E-002
 Born           2   2.7473173216608960E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7266772367053869     
 Born           1   1.9809740992027310E-002
 Born           2   2.9307548321126926E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.783035594562737     
 Born           1   1.5384298256899532E-002
 Born           2   1.7440940202436582E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9838424243132664     
 Born           1   1.9669122197983547E-002
 Born           2   2.9076356672491612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7202025728561967     
 Born           1   1.8997099379073939E-002
 Born           2   2.7256489501172158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7201176193579046     
 Born           1   1.8997099379070879E-002
 Born           2   2.7256489492783164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4393371874702359     
 Born           1   1.8997099379090474E-002
 Born           2   2.7256489496346351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7201761010270786     
 Born           1   1.9669122197988140E-002
 Born           2   2.9076356647025603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4402937246742988     
 Born           1   1.8997099379068006E-002
 Born           2   2.7256489487585448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4402087711602363     
 Born           1   1.8997099379053060E-002
 Born           2   2.7256489507920595E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4402937203266530     
 Born           1   1.9669122197993393E-002
 Born           2   2.9076356658144049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7202025728561785     
 Born           1   1.8997099379071822E-002
 Born           2   2.7256489503667748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4393371874696443     
 Born           1   1.8997099379063142E-002
 Born           2   2.7256489485476841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7201176193582017     
 Born           1   1.8997099379073738E-002
 Born           2   2.7256489502359329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7201761010270769     
 Born           1   1.9669122197986146E-002
 Born           2   2.9076356628755906E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.5281953450487     
 Born           1   1.5384298256899532E-002
 Born           2   1.7440940202436582E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3775889272752710     
 Born           1   1.9669122197983547E-002
 Born           2   2.9076356672491612E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7202025728561967     
 Born           1   1.8997099379073939E-002
 Born           2   2.7256489501172158E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7201176193579046     
 Born           1   1.8997099379070879E-002
 Born           2   2.7256489492783164E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4393371874702359     
 Born           1   1.8997099379090474E-002
 Born           2   2.7256489496346351E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7201761010270786     
 Born           1   1.9669122197988140E-002
 Born           2   2.9076356647025603E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4402937246742988     
 Born           1   1.8997099379068006E-002
 Born           2   2.7256489487585448E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4402087711602363     
 Born           1   1.8997099379053060E-002
 Born           2   2.7256489507920595E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4402937203266530     
 Born           1   1.9669122197993393E-002
 Born           2   2.9076356658144049E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7202025728561785     
 Born           1   1.8997099379071822E-002
 Born           2   2.7256489503667748E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4393371874696443     
 Born           1   1.8997099379063142E-002
 Born           2   2.7256489485476841E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7201176193582017     
 Born           1   1.8997099379073738E-002
 Born           2   2.7256489502359329E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7201761010270769     
 Born           1   1.9669122197986146E-002
 Born           2   2.9076356628755906E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.7202025728562953     
 Born           1   1.5405629493321965E-002
 Born           2   1.7481737232983829E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9975711780445429     
 Born           1   1.9696817786470047E-002
 Born           2   2.9147593831916790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7120886652655738     
 Born           1   1.9023652095841923E-002
 Born           2   2.7322793438618322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7120036902916049     
 Born           1   1.9023652095834485E-002
 Born           2   2.7322793458093188E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4231122236387836     
 Born           1   1.9023652095872607E-002
 Born           2   2.7322793425492327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7120625678804546     
 Born           1   1.9696817786471709E-002
 Born           2   2.9147593823586760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4240662624150771     
 Born           1   1.9023652095838554E-002
 Born           2   2.7322793439424487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4239812874253985     
 Born           1   1.9023652095841774E-002
 Born           2   2.7322793442978424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4240662581139816     
 Born           1   1.9696817786472840E-002
 Born           2   2.9147593842046260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7120886652655583     
 Born           1   1.9023652095855353E-002
 Born           2   2.7322793437258390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4231122236382063     
 Born           1   1.9023652095844112E-002
 Born           2   2.7322793422110720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7120036902919025     
 Born           1   1.9023652095847943E-002
 Born           2   2.7322793436338380E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7120625678804560     
 Born           1   1.9696817786480553E-002
 Born           2   2.9147593819988916E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.7559660946208     
 Born           1   1.5405629493321965E-002
 Born           2   1.7481737232983829E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3907230865803095     
 Born           1   1.9696817786470047E-002
 Born           2   2.9147593831916790E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7120886652655738     
 Born           1   1.9023652095841923E-002
 Born           2   2.7322793438618322E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7120036902916049     
 Born           1   1.9023652095834485E-002
 Born           2   2.7322793458093188E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4231122236387836     
 Born           1   1.9023652095872607E-002
 Born           2   2.7322793425492327E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7120625678804546     
 Born           1   1.9696817786471709E-002
 Born           2   2.9147593823586760E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4240662624150771     
 Born           1   1.9023652095838554E-002
 Born           2   2.7322793439424487E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4239812874253985     
 Born           1   1.9023652095841774E-002
 Born           2   2.7322793442978424E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4240662581139816     
 Born           1   1.9696817786472840E-002
 Born           2   2.9147593842046260E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7120886652655583     
 Born           1   1.9023652095855353E-002
 Born           2   2.7322793437258390E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4231122236382063     
 Born           1   1.9023652095844112E-002
 Born           2   2.7322793422110720E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7120036902919025     
 Born           1   1.9023652095847943E-002
 Born           2   2.7322793436338380E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7120625678804560     
 Born           1   1.9696817786480553E-002
 Born           2   2.9147593819988916E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.9270365210053493     
 Born           1   1.5444925334514744E-002
 Born           2   1.7556322847044498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0226719713198920     
 Born           1   1.9747814515732091E-002
 Born           2   2.9277747526560510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6976632854942793     
 Born           1   1.9072551208648668E-002
 Born           2   2.7443942765512058E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6975782741494316     
 Born           1   1.9072551208643353E-002
 Born           2   2.7443942765460488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3942665361681241     
 Born           1   1.9072551208647082E-002
 Born           2   2.7443942768762544E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6976378523238664     
 Born           1   1.9747814515708922E-002
 Born           2   2.9277747499446297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3952161306342363     
 Born           1   1.9072551208627522E-002
 Born           2   2.7443942765905661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3951311192737705     
 Born           1   1.9072551208644983E-002
 Born           2   2.7443942760088063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3952161264156810     
 Born           1   1.9747814515724868E-002
 Born           2   2.9277747522161569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6976632854942619     
 Born           1   1.9072551208653598E-002
 Born           2   2.7443942760923305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3942665361675486     
 Born           1   1.9072551208647707E-002
 Born           2   2.7443942761988977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6975782741497225     
 Born           1   1.9072551208641784E-002
 Born           2   2.7443942764833954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6976378523238691     
 Born           1   1.9747814515703000E-002
 Born           2   2.9277747520089913E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.8424378249276     
 Born           1   1.5444925334514744E-002
 Born           2   1.7556322847044498E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4147560179009728     
 Born           1   1.9747814515732091E-002
 Born           2   2.9277747526560510E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6976632854942793     
 Born           1   1.9072551208648668E-002
 Born           2   2.7443942765512058E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6975782741494316     
 Born           1   1.9072551208643353E-002
 Born           2   2.7443942765460488E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3942665361681241     
 Born           1   1.9072551208647082E-002
 Born           2   2.7443942768762544E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6976378523238664     
 Born           1   1.9747814515708922E-002
 Born           2   2.9277747499446297E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3952161306342363     
 Born           1   1.9072551208627522E-002
 Born           2   2.7443942765905661E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3951311192737705     
 Born           1   1.9072551208644983E-002
 Born           2   2.7443942760088063E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3952161264156810     
 Born           1   1.9747814515724868E-002
 Born           2   2.9277747522161569E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6976632854942619     
 Born           1   1.9072551208653598E-002
 Born           2   2.7443942760923305E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3942665361675486     
 Born           1   1.9072551208647707E-002
 Born           2   2.7443942761988977E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6975782741497225     
 Born           1   1.9072551208641784E-002
 Born           2   2.7443942764833954E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6976378523238691     
 Born           1   1.9747814515703000E-002
 Born           2   2.9277747520089913E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.7620142860387453     
 Born           1   1.5503779099401900E-002
 Born           2   1.7666771077232182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0598463676929644     
 Born           1   1.9824140922586570E-002
 Born           2   2.9470296890781081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6772124954095338     
 Born           1   1.9145753143103402E-002
 Born           2   2.7623190990521239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6771274364493354     
 Born           1   1.9145753143093986E-002
 Born           2   2.7623190996038958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3533721527183680     
 Born           1   1.9145753143084650E-002
 Born           2   2.7623191010966321E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6771880006487128     
 Born           1   1.9824140922590570E-002
 Born           2   2.9470296856111721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3543154411431235     
 Born           1   1.9145753143074665E-002
 Born           2   2.7623190983153977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3542303821674402     
 Born           1   1.9145753143082745E-002
 Born           2   2.7623190995371380E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3543154370410679     
 Born           1   1.9824140922595501E-002
 Born           2   2.9470296864009606E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6772124954095151     
 Born           1   1.9145753143090492E-002
 Born           2   2.7623191021363915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3533721527177880     
 Born           1   1.9145753143075091E-002
 Born           2   2.7623191009836626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6771274364496209     
 Born           1   1.9145753143086350E-002
 Born           2   2.7623190993958543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6771880006487132     
 Born           1   1.9824140922594071E-002
 Born           2   2.9470296870996750E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.9110009428246     
 Born           1   1.5503779099401900E-002
 Born           2   1.7666771077232182E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4503909733787852     
 Born           1   1.9824140922586570E-002
 Born           2   2.9470296890781081E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6772124954095338     
 Born           1   1.9145753143103402E-002
 Born           2   2.7623190990521239E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6771274364493354     
 Born           1   1.9145753143093986E-002
 Born           2   2.7623190996038958E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3533721527183680     
 Born           1   1.9145753143084650E-002
 Born           2   2.7623191010966321E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6771880006487128     
 Born           1   1.9824140922590570E-002
 Born           2   2.9470296856111721E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3543154411431235     
 Born           1   1.9145753143074665E-002
 Born           2   2.7623190983153977E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3542303821674402     
 Born           1   1.9145753143082745E-002
 Born           2   2.7623190995371380E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3543154370410679     
 Born           1   1.9824140922595501E-002
 Born           2   2.9470296864009606E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6772124954095151     
 Born           1   1.9145753143090492E-002
 Born           2   2.7623191021363915E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3533721527177880     
 Born           1   1.9145753143075091E-002
 Born           2   2.7623191009836626E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6771274364496209     
 Born           1   1.9145753143086350E-002
 Born           2   2.7623190993958543E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6771880006487132     
 Born           1   1.9824140922594071E-002
 Born           2   2.9470296870996750E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.4840754810436749     
 Born           1   1.5584501665764156E-002
 Born           2   1.7816102431545393E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1101161583204435     
 Born           1   1.9928739071224361E-002
 Born           2   2.9730309929404150E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6511410525715577     
 Born           1   1.9246095228725165E-002
 Born           2   2.7865277014970361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6510559395703845     
 Born           1   1.9246095228713501E-002
 Born           2   2.7865277029032487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3012384519662934     
 Born           1   1.9246095228734106E-002
 Born           2   2.7865277022147854E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6511177486858997     
 Born           1   1.9928739071233555E-002
 Born           2   2.9730309915039322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3021736921545264     
 Born           1   1.9246095228690696E-002
 Born           2   2.7865277037921556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3020885791380392     
 Born           1   1.9246095228708439E-002
 Born           2   2.7865277036235771E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3021736882001376     
 Born           1   1.9928739071208297E-002
 Born           2   2.9730309937316871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6511410525715435     
 Born           1   1.9246095228716540E-002
 Born           2   2.7865277026492540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3012384519657241     
 Born           1   1.9246095228717591E-002
 Born           2   2.7865277020328617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6510559395706652     
 Born           1   1.9246095228715294E-002
 Born           2   2.7865277028490840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6511177486859019     
 Born           1   1.9928739071222015E-002
 Born           2   2.9730309924390461E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.1365851088876     
 Born           1   1.5584501665764156E-002
 Born           2   1.7816102431545393E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4986495259986681     
 Born           1   1.9928739071224361E-002
 Born           2   2.9730309929404150E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6511410525715577     
 Born           1   1.9246095228725165E-002
 Born           2   2.7865277014970361E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6510559395703845     
 Born           1   1.9246095228713501E-002
 Born           2   2.7865277029032487E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3012384519662934     
 Born           1   1.9246095228734106E-002
 Born           2   2.7865277022147854E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6511177486858997     
 Born           1   1.9928739071233555E-002
 Born           2   2.9730309915039322E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3021736921545264     
 Born           1   1.9246095228690696E-002
 Born           2   2.7865277037921556E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3020885791380392     
 Born           1   1.9246095228708439E-002
 Born           2   2.7865277036235771E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3021736882001376     
 Born           1   1.9928739071208297E-002
 Born           2   2.9730309937316871E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6511410525715435     
 Born           1   1.9246095228716540E-002
 Born           2   2.7865277026492540E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3012384519657241     
 Born           1   1.9246095228717591E-002
 Born           2   2.7865277020328617E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6510559395706652     
 Born           1   1.9246095228715294E-002
 Born           2   2.7865277028490840E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6511177486859019     
 Born           1   1.9928739071222015E-002
 Born           2   2.9730309924390461E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.976239134899538     
 Born           1   1.5690149048019221E-002
 Born           2   1.8008345289261238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1748400721954120     
 Born           1   2.0065500220922218E-002
 Born           2   3.0064550483163815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6199557286740833     
 Born           1   1.9377329791838753E-002
 Born           2   2.8176524626648658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6198705607523141     
 Born           1   1.9377329791850268E-002
 Born           2   2.8176524606214836E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2388788057494979     
 Born           1   1.9377329791847964E-002
 Born           2   2.8176524644018289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6199338413480247     
 Born           1   2.0065500220917302E-002
 Born           2   3.0064550498013719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2398044058242057     
 Born           1   1.9377329791813436E-002
 Born           2   2.8176524642018745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2397192378873276     
 Born           1   1.9377329791839173E-002
 Born           2   2.8176524622490611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2398044020452001     
 Born           1   2.0065500220932363E-002
 Born           2   3.0064550493768539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6199557286740696     
 Born           1   1.9377329791868073E-002
 Born           2   2.8176524636683407E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2388788057489348     
 Born           1   1.9377329791848100E-002
 Born           2   2.8176524643548799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6198705607525858     
 Born           1   1.9377329791834725E-002
 Born           2   2.8176524621560941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6199338413480251     
 Born           1   2.0065500220937747E-002
 Born           2   3.0064550469464284E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.7397351298032     
 Born           1   1.5690149048019221E-002
 Born           2   1.8008345289261238E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5608843748720078     
 Born           1   2.0065500220922218E-002
 Born           2   3.0064550483163815E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6199557286740833     
 Born           1   1.9377329791838753E-002
 Born           2   2.8176524626648658E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6198705607523141     
 Born           1   1.9377329791850268E-002
 Born           2   2.8176524606214836E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2388788057494979     
 Born           1   1.9377329791847964E-002
 Born           2   2.8176524644018289E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6199338413480247     
 Born           1   2.0065500220917302E-002
 Born           2   3.0064550498013719E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2398044058242057     
 Born           1   1.9377329791813436E-002
 Born           2   2.8176524642018745E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2397192378873276     
 Born           1   1.9377329791839173E-002
 Born           2   2.8176524622490611E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2398044020452001     
 Born           1   2.0065500220932363E-002
 Born           2   3.0064550493768539E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6199557286740696     
 Born           1   1.9377329791868073E-002
 Born           2   2.8176524636683407E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2388788057489348     
 Born           1   1.9377329791848100E-002
 Born           2   2.8176524643548799E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6198705607525858     
 Born           1   1.9377329791834725E-002
 Born           2   2.8176524621560941E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6199338413480251     
 Born           1   2.0065500220937747E-002
 Born           2   3.0064550469464284E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.186339872398738     
 Born           1   1.5824547074004339E-002
 Born           2   1.8248597065406043E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2557207376339479     
 Born           1   2.0239297006426488E-002
 Born           2   3.0481585522060512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5842460142046146     
 Born           1   1.9544154844870189E-002
 Born           2   2.8564942064178565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5841607963028954     
 Born           1   1.9544154844865665E-002
 Born           2   2.8564942075325342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1674719945297856     
 Born           1   1.9544154844872826E-002
 Born           2   2.8564942075614238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5842257384805092     
 Born           1   2.0239297006415597E-002
 Born           2   3.0481585518274932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1683865383092753     
 Born           1   1.9544154844869169E-002
 Born           2   2.8564942032748865E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1683013203926880     
 Born           1   1.9544154844859309E-002
 Born           2   2.8564942080999758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1683865347294429     
 Born           1   2.0239297006436084E-002
 Born           2   3.0481585508458688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5842460142046040     
 Born           1   1.9544154844872132E-002
 Born           2   2.8564942083350935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1674719945292331     
 Born           1   1.9544154844860294E-002
 Born           2   2.8564942078011212E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5841607963031619     
 Born           1   1.9544154844872930E-002
 Born           2   2.8564942043250210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5842257384805096     
 Born           1   2.0239297006428583E-002
 Born           2   3.0481585505943701E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1050.9801181795365     
 Born           1   1.5824547074004339E-002
 Born           2   1.8248597065406043E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6387805892009508     
 Born           1   2.0239297006426488E-002
 Born           2   3.0481585522060512E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5842460142046146     
 Born           1   1.9544154844870189E-002
 Born           2   2.8564942064178565E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5841607963028954     
 Born           1   1.9544154844865665E-002
 Born           2   2.8564942075325342E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1674719945297856     
 Born           1   1.9544154844872826E-002
 Born           2   2.8564942075614238E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5842257384805092     
 Born           1   2.0239297006415597E-002
 Born           2   3.0481585518274932E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1683865383092753     
 Born           1   1.9544154844869169E-002
 Born           2   2.8564942032748865E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1683013203926880     
 Born           1   1.9544154844859309E-002
 Born           2   2.8564942080999758E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1683865347294429     
 Born           1   2.0239297006436084E-002
 Born           2   3.0481585508458688E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5842460142046040     
 Born           1   1.9544154844872132E-002
 Born           2   2.8564942083350935E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1674719945292331     
 Born           1   1.9544154844860294E-002
 Born           2   2.8564942078011212E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5841607963031619     
 Born           1   1.9544154844872930E-002
 Born           2   2.8564942043250210E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5842257384805096     
 Born           1   2.0239297006428583E-002
 Born           2   3.0481585505943701E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   16.088814392856253     
 Born           1   1.5992313311828359E-002
 Born           2   1.8543089352109033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3547915408128430     
 Born           1   2.0456012789894985E-002
 Born           2   3.0991900790512943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5446590467879204     
 Born           1   1.9752241961571573E-002
 Born           2   2.9040329293586261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5445737895679463     
 Born           1   1.9752241961549299E-002
 Born           2   2.9040329294973942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0883120723297512     
 Born           1   1.9752241961569557E-002
 Born           2   2.9040329272419782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5446405445089999     
 Born           1   2.0456012789873239E-002
 Born           2   3.0991900793814244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0892143373854584     
 Born           1   1.9752241961556338E-002
 Born           2   2.9040329283732795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0891290801508777     
 Born           1   1.9752241961542752E-002
 Born           2   2.9040329280543770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0892143340243141     
 Born           1   2.0456012789884882E-002
 Born           2   3.0991900780493919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5446590467879080     
 Born           1   1.9752241961554728E-002
 Born           2   2.9040329260090906E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0883120723292068     
 Born           1   1.9752241961538641E-002
 Born           2   2.9040329270703957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5445737895682030     
 Born           1   1.9752241961550347E-002
 Born           2   2.9040329296690342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5446405445089999     
 Born           1   2.0456012789870422E-002
 Born           2   3.0991900794573436E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.1487656300583     
 Born           1   1.5992313311828359E-002
 Born           2   1.8543089352109033E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7343339064229557     
 Born           1   2.0456012789894985E-002
 Born           2   3.0991900790512943E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5446590467879204     
 Born           1   1.9752241961571573E-002
 Born           2   2.9040329293586261E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5445737895679463     
 Born           1   1.9752241961549299E-002
 Born           2   2.9040329294973942E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0883120723297512     
 Born           1   1.9752241961569557E-002
 Born           2   2.9040329272419782E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5446405445089999     
 Born           1   2.0456012789873239E-002
 Born           2   3.0991900793814244E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0892143373854584     
 Born           1   1.9752241961556338E-002
 Born           2   2.9040329283732795E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0891290801508777     
 Born           1   1.9752241961542752E-002
 Born           2   2.9040329280543770E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0892143340243141     
 Born           1   2.0456012789884882E-002
 Born           2   3.0991900780493919E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5446590467879080     
 Born           1   1.9752241961554728E-002
 Born           2   2.9040329260090906E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0883120723292068     
 Born           1   1.9752241961538641E-002
 Born           2   2.9040329270703957E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5445737895682030     
 Born           1   1.9752241961550347E-002
 Born           2   2.9040329296690342E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5446405445089999     
 Born           1   2.0456012789870422E-002
 Born           2   3.0991900794573436E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.681590123485268     
 Born           1   1.6198879750605785E-002
 Born           2   1.8899244825586883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4743565618262577     
 Born           1   2.0722555985199367E-002
 Born           2   3.1608005708350093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5018665315269351     
 Born           1   2.0008249564573841E-002
 Born           2   2.9614374806083063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5017812511094610     
 Born           1   2.0008249564564737E-002
 Born           2   2.9614374799925763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0027422187047463     
 Born           1   2.0008249564571857E-002
 Born           2   2.9614374806467538E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5018499301227051     
 Born           1   2.0722555985190447E-002
 Born           2   3.1608005690562252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0036311843083423     
 Born           1   2.0008249564570941E-002
 Born           2   2.9614374801118443E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0035459038765460     
 Born           1   2.0008249564582338E-002
 Born           2   2.9614374794608656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0036311811810235     
 Born           1   2.0722555985201004E-002
 Born           2   3.1608005709285353E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5018665315269208     
 Born           1   2.0008249564576332E-002
 Born           2   2.9614374815515598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0027422187042019     
 Born           1   2.0008249564560373E-002
 Born           2   2.9614374799119313E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5017812511097048     
 Born           1   2.0008249564585415E-002
 Born           2   2.9614374795524773E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5018499301227086     
 Born           1   2.0722555985202309E-002
 Born           2   3.1608005701308538E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.5588686571884     
 Born           1   1.6198879750605785E-002
 Born           2   1.8899244825586883E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8497779211729517     
 Born           1   2.0722555985199367E-002
 Born           2   3.1608005708350093E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5018665315269351     
 Born           1   2.0008249564573841E-002
 Born           2   2.9614374806083063E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5017812511094610     
 Born           1   2.0008249564564737E-002
 Born           2   2.9614374799925763E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0027422187047463     
 Born           1   2.0008249564571857E-002
 Born           2   2.9614374806467538E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5018499301227051     
 Born           1   2.0722555985190447E-002
 Born           2   3.1608005690562252E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0036311843083423     
 Born           1   2.0008249564570941E-002
 Born           2   2.9614374801118443E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0035459038765460     
 Born           1   2.0008249564582338E-002
 Born           2   2.9614374794608656E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0036311811810235     
 Born           1   2.0722555985201004E-002
 Born           2   3.1608005709285353E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5018665315269208     
 Born           1   2.0008249564576332E-002
 Born           2   2.9614374815515598E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0027422187042019     
 Born           1   2.0008249564560373E-002
 Born           2   2.9614374799119313E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5017812511097048     
 Born           1   2.0008249564585415E-002
 Born           2   2.9614374795524773E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5018499301227086     
 Born           1   2.0722555985202309E-002
 Born           2   3.1608005701308538E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.989726812002218     
 Born           1   1.6450450891071750E-002
 Born           2   1.9325700940188293E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6168323480313518     
 Born           1   2.1046835600721937E-002
 Born           2   3.2344487279714890E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4931240152591725     
 Born           1   2.0319798713605609E-002
 Born           2   3.0300704799743312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4564346149079892     
 Born           1   2.0319798713597449E-002
 Born           2   3.0300704797679689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9914392444584985     
 Born           1   2.0319798713619983E-002
 Born           2   3.0300704808382800E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4983152525696277     
 Born           1   2.1046835600679919E-002
 Born           2   3.2344487315773157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9129399072802054     
 Born           1   2.0319798713602538E-002
 Born           2   3.0300704804915136E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9914392444542912     
 Born           1   2.0319798713582624E-002
 Born           2   3.0300704805546148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9129399043975299     
 Born           1   2.1046835600704840E-002
 Born           2   3.2344487295355001E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4931240152595366     
 Born           1   2.0319798713616336E-002
 Born           2   3.0300704798617137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9914392444579176     
 Born           1   2.0319798713594541E-002
 Born           2   3.0300704802929900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4564346149082263     
 Born           1   2.0319798713620673E-002
 Born           2   3.0300704795281603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4983152525696632     
 Born           1   2.1046835600701419E-002
 Born           2   3.2344487292185607E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.5347038128285     
 Born           1   1.6450450891071750E-002
 Born           2   1.9325700940188293E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9874070194089581     
 Born           1   2.1046835600721937E-002
 Born           2   3.2344487279714890E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4931240152591725     
 Born           1   2.0319798713605609E-002
 Born           2   3.0300704799743312E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4564346149079892     
 Born           1   2.0319798713597449E-002
 Born           2   3.0300704797679689E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9914392444584985     
 Born           1   2.0319798713619983E-002
 Born           2   3.0300704808382800E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4983152525696277     
 Born           1   2.1046835600679919E-002
 Born           2   3.2344487315773157E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9129399072802054     
 Born           1   2.0319798713602538E-002
 Born           2   3.0300704804915136E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9914392444542912     
 Born           1   2.0319798713582624E-002
 Born           2   3.0300704805546148E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9129399043975299     
 Born           1   2.1046835600704840E-002
 Born           2   3.2344487295355001E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4931240152595366     
 Born           1   2.0319798713616336E-002
 Born           2   3.0300704798617137E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9914392444579176     
 Born           1   2.0319798713594541E-002
 Born           2   3.0300704802929900E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4564346149082263     
 Born           1   2.0319798713620673E-002
 Born           2   3.0300704795281603E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4983152525696632     
 Born           1   2.1046835600701419E-002
 Born           2   3.2344487292185607E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   20.072042307669332     
 Born           1   1.6753892703753478E-002
 Born           2   1.9832254573880228E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7843980868260942     
 Born           1   2.1437655272889003E-002
 Born           2   3.3217939767540646E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5072284244963212     
 Born           1   2.0695370192233251E-002
 Born           2   3.1114815571014234E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4091023201465274     
 Born           1   2.0695370192236717E-002
 Born           2   3.1114815558410424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0197494827611502     
 Born           1   2.0695370192233636E-002
 Born           2   3.1114815585080117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5125210848572950     
 Born           1   2.1437655272862247E-002
 Born           2   3.3217939782088959E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8182773452789922     
 Born           1   2.0695370192225646E-002
 Born           2   3.1114815566478962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0197494827568994     
 Born           1   2.0695370192209243E-002
 Born           2   3.1114815562614805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8182773426476286     
 Born           1   2.1437655272881054E-002
 Born           2   3.3217939784158653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5072284244966911     
 Born           1   2.0695370192240516E-002
 Born           2   3.1114815564714986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0197494827605675     
 Born           1   2.0695370192220529E-002
 Born           2   3.1114815578621362E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4091023201467481     
 Born           1   2.0695370192237009E-002
 Born           2   3.1114815554400903E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5125210848573292     
 Born           1   2.1437655272878695E-002
 Born           2   3.3217939778428502E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.39778734868685     
 Born           1   1.6753892703753478E-002
 Born           2   1.9832254573880228E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1491992186851583     
 Born           1   2.1437655272889003E-002
 Born           2   3.3217939767540646E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5072284244963212     
 Born           1   2.0695370192233251E-002
 Born           2   3.1114815571014234E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4091023201465274     
 Born           1   2.0695370192236717E-002
 Born           2   3.1114815558410424E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0197494827611502     
 Born           1   2.0695370192233636E-002
 Born           2   3.1114815585080117E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5125210848572950     
 Born           1   2.1437655272862247E-002
 Born           2   3.3217939782088959E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8182773452789922     
 Born           1   2.0695370192225646E-002
 Born           2   3.1114815566478962E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0197494827568994     
 Born           1   2.0695370192209243E-002
 Born           2   3.1114815562614805E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8182773426476286     
 Born           1   2.1437655272881054E-002
 Born           2   3.3217939784158653E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5072284244966911     
 Born           1   2.0695370192240516E-002
 Born           2   3.1114815564714986E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0197494827605675     
 Born           1   2.0695370192220529E-002
 Born           2   3.1114815578621362E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4091023201467481     
 Born           1   2.0695370192237009E-002
 Born           2   3.1114815554400903E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5125210848573292     
 Born           1   2.1437655272878695E-002
 Born           2   3.3217939778428502E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   21.028742445774579     
 Born           1   1.7116555915548868E-002
 Born           2   2.0429646637557347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9782940263108477     
 Born           1   2.1904451855798833E-002
 Born           2   3.4246639750892951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5261289093148593     
 Born           1   2.1144051619334296E-002
 Born           2   3.2073767823776608E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3601805418147865     
 Born           1   2.1144051619333706E-002
 Born           2   3.2073767824634022E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0576710971412977     
 Born           1   2.1144051619327225E-002
 Born           2   3.2073767836528398E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5315422184635423     
 Born           1   2.1904451855801609E-002
 Born           2   3.4246639743413203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7204358082492153     
 Born           1   2.1144051619308546E-002
 Born           2   3.2073767839717599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0576710971369812     
 Born           1   2.1144051619331722E-002
 Born           2   3.2073767819972590E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7204358058721034     
 Born           1   2.1904451855786773E-002
 Born           2   3.4246639757120073E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5261289093152297     
 Born           1   2.1144051619335642E-002
 Born           2   3.2073767850601437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0576710971406964     
 Born           1   2.1144051619320946E-002
 Born           2   3.2073767830740866E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3601805418149966     
 Born           1   2.1144051619340284E-002
 Born           2   3.2073767821443703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5315422184635761     
 Born           1   2.1904451855816374E-002
 Born           2   3.4246639734248957E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.44863522921469     
 Born           1   1.7116555915548868E-002
 Born           2   2.0429646637557347E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3360766515083817     
 Born           1   2.1904451855798833E-002
 Born           2   3.4246639750892951E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5261289093148593     
 Born           1   2.1144051619334296E-002
 Born           2   3.2073767823776608E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3601805418147865     
 Born           1   2.1144051619333706E-002
 Born           2   3.2073767824634022E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0576710971412977     
 Born           1   2.1144051619327225E-002
 Born           2   3.2073767836528398E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5315422184635423     
 Born           1   2.1904451855801609E-002
 Born           2   3.4246639743413203E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7204358082492153     
 Born           1   2.1144051619308546E-002
 Born           2   3.2073767839717599E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0576710971369812     
 Born           1   2.1144051619331722E-002
 Born           2   3.2073767819972590E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7204358058721034     
 Born           1   2.1904451855786773E-002
 Born           2   3.4246639757120073E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5261289093152297     
 Born           1   2.1144051619335642E-002
 Born           2   3.2073767850601437E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0576710971406964     
 Born           1   2.1144051619320946E-002
 Born           2   3.2073767830740866E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3601805418149966     
 Born           1   2.1144051619340284E-002
 Born           2   3.2073767821443703E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5315422184635761     
 Born           1   2.1904451855816374E-002
 Born           2   3.4246639734248957E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   22.004712558521838     
 Born           1   1.7545809346189909E-002
 Born           2   2.1129048843749348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1975242153407448     
 Born           1   2.2456755318175349E-002
 Born           2   3.5449745160629936E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5505301600134564     
 Born           1   2.1675015803520787E-002
 Born           2   3.3195435799724890E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3097684453637615     
 Born           1   2.1675015803503912E-002
 Born           2   3.3195435802715275E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1066157957290574     
 Born           1   2.1675015803501656E-002
 Born           2   3.3195435818025335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5560856714427316     
 Born           1   2.2456755318169777E-002
 Born           2   3.5449745185502821E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6196135835267675     
 Born           1   2.1675015803487341E-002
 Born           2   3.3195435813884028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1066157957246734     
 Born           1   2.1675015803507787E-002
 Born           2   3.3195435806488834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6196135814035832     
 Born           1   2.2456755318153679E-002
 Born           2   3.5449745164997848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5505301600138295     
 Born           1   2.1675015803510899E-002
 Born           2   3.3195435810021233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1066157957284499     
 Born           1   2.1675015803493927E-002
 Born           2   3.3195435821260770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3097684453639618     
 Born           1   2.1675015803500754E-002
 Born           2   3.3195435802171887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5560856714427658     
 Born           1   2.2456755318177198E-002
 Born           2   3.5449745166738588E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.94159748934248     
 Born           1   1.7545809346189909E-002
 Born           2   2.1129048843749348E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5465607594186110     
 Born           1   2.2456755318175349E-002
 Born           2   3.5449745160629936E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5505301600134564     
 Born           1   2.1675015803520787E-002
 Born           2   3.3195435799724890E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3097684453637615     
 Born           1   2.1675015803503912E-002
 Born           2   3.3195435802715275E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1066157957290574     
 Born           1   2.1675015803501656E-002
 Born           2   3.3195435818025335E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5560856714427316     
 Born           1   2.2456755318169777E-002
 Born           2   3.5449745185502821E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6196135835267675     
 Born           1   2.1675015803487341E-002
 Born           2   3.3195435813884028E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1066157957246734     
 Born           1   2.1675015803507787E-002
 Born           2   3.3195435806488834E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6196135814035832     
 Born           1   2.2456755318153679E-002
 Born           2   3.5449745164997848E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5505301600138295     
 Born           1   2.1675015803510899E-002
 Born           2   3.3195435810021233E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1066157957284499     
 Born           1   2.1675015803493927E-002
 Born           2   3.3195435821260770E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3097684453639618     
 Born           1   2.1675015803500754E-002
 Born           2   3.3195435802171887E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5560856714427658     
 Born           1   2.2456755318177198E-002
 Born           2   3.5449745166738588E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.175564702334317     
 Born           1   1.8048198697032697E-002
 Born           2   2.1941029088554027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4366847881303197     
 Born           1   2.3103173912880002E-002
 Born           2   3.6845658529408545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5809676410953255     
 Born           1   2.2296541469537228E-002
 Born           2   3.4496974787085153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2575088485792048     
 Born           1   2.2296541469515617E-002
 Born           2   3.4496974795926077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1676565851436500     
 Born           1   2.2296541469542460E-002
 Born           2   3.4496974787915991E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5866889861968305     
 Born           1   2.3103173912893789E-002
 Born           2   3.6845658542313790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5150962543444972     
 Born           1   2.2296541469511811E-002
 Born           2   3.4496974801417818E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1676565851391789     
 Born           1   2.2296541469514375E-002
 Born           2   3.4496974794095632E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5150962524722100     
 Born           1   2.3103173912872577E-002
 Born           2   3.6845658527420586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5809676410957092     
 Born           1   2.2296541469561681E-002
 Born           2   3.4496974772160846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1676565851430381     
 Born           1   2.2296541469530723E-002
 Born           2   3.4496974787425349E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2575088485793930     
 Born           1   2.2296541469537131E-002
 Born           2   3.4496974782376531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5866889861968678     
 Born           1   2.3103173912877886E-002
 Born           2   3.6845658537806945E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.04935590190394     
 Born           1   1.8048198697032697E-002
 Born           2   2.1941029088554027E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7745550300701769     
 Born           1   2.3103173912880002E-002
 Born           2   3.6845658529408545E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5809676410953255     
 Born           1   2.2296541469537228E-002
 Born           2   3.4496974787085153E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2575088485792048     
 Born           1   2.2296541469515617E-002
 Born           2   3.4496974795926077E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1676565851436500     
 Born           1   2.2296541469542460E-002
 Born           2   3.4496974787915991E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5866889861968305     
 Born           1   2.3103173912893789E-002
 Born           2   3.6845658542313790E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5150962543444972     
 Born           1   2.2296541469511811E-002
 Born           2   3.4496974801417818E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1676565851391789     
 Born           1   2.2296541469514375E-002
 Born           2   3.4496974794095632E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5150962524722100     
 Born           1   2.3103173912872577E-002
 Born           2   3.6845658527420586E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5809676410957092     
 Born           1   2.2296541469561681E-002
 Born           2   3.4496974772160846E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1676565851430381     
 Born           1   2.2296541469530723E-002
 Born           2   3.4496974787425349E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2575088485793930     
 Born           1   2.2296541469537131E-002
 Born           2   3.4496974782376531E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5866889861968678     
 Born           1   2.3103173912877886E-002
 Born           2   3.6845658537806945E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.696384416122324     
 Born           1   1.8627974543321886E-002
 Born           2   2.2873719195375247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6828778559190392     
 Born           1   2.3849614250003242E-002
 Born           2   3.8449006104797451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6176321090970385     
 Born           1   2.3014296707051490E-002
 Born           2   3.5991995844887653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2725159313147696     
 Born           1   2.3014296707043268E-002
 Born           2   3.5991995855513173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2411763531915980     
 Born           1   2.3014296707058415E-002
 Born           2   3.5991995837695768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6235442943560727     
 Born           1   2.3849614250029218E-002
 Born           2   3.8449006076437528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5400836897549679     
 Born           1   2.3014296707030375E-002
 Born           2   3.5991995846120147E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2411763531870239     
 Born           1   2.3014296707019297E-002
 Born           2   3.5991995843467498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5401673063739638     
 Born           1   2.3849614250025346E-002
 Born           2   3.8449006098233217E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6176321090974239     
 Born           1   2.3014296707050245E-002
 Born           2   3.5991995831960508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2411763531909719     
 Born           1   2.3014296707029647E-002
 Born           2   3.5991995837903528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2725159313139591     
 Born           1   2.3014296707035455E-002
 Born           2   3.5991995854707693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6235442943561136     
 Born           1   2.3849614250012755E-002
 Born           2   3.8449006085447112E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.81299587866522     
 Born           1   1.8627974543321886E-002
 Born           2   2.2873719195375247E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.0062526827000005     
 Born           1   2.3849614250003242E-002
 Born           2   3.8449006104797451E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6176321090970385     
 Born           1   2.3014296707051490E-002
 Born           2   3.5991995844887653E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2725159313147696     
 Born           1   2.3014296707043268E-002
 Born           2   3.5991995855513173E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2411763531915980     
 Born           1   2.3014296707058415E-002
 Born           2   3.5991995837695768E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6235442943560727     
 Born           1   2.3849614250029218E-002
 Born           2   3.8449006076437528E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5400836897549679     
 Born           1   2.3014296707030375E-002
 Born           2   3.5991995846120147E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2411763531870239     
 Born           1   2.3014296707019297E-002
 Born           2   3.5991995843467498E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5401673063739638     
 Born           1   2.3849614250025346E-002
 Born           2   3.8449006098233217E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6176321090974239     
 Born           1   2.3014296707050245E-002
 Born           2   3.5991995831960508E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2411763531909719     
 Born           1   2.3014296707029647E-002
 Born           2   3.5991995837903528E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2725159313139591     
 Born           1   2.3014296707035455E-002
 Born           2   3.5991995854707693E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6235442943561136     
 Born           1   2.3849614250012755E-002
 Born           2   3.8449006085447112E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.603150066684208     
 Born           1   1.9284680291166766E-002
 Born           2   2.3929434537443968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9126542182753337     
 Born           1   2.4696357866930717E-002
 Born           2   4.0265488919244888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6601002392281017     
 Born           1   2.3828520915354642E-002
 Born           2   3.7685753222093810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3094908738465474     
 Born           1   2.3828520915332232E-002
 Born           2   3.7685753235391048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3263283813058964     
 Born           1   2.3828520915345416E-002
 Born           2   3.7685753233773520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6662282025843034     
 Born           1   2.4696357866958570E-002
 Born           2   4.0265488903067324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6138547776016150     
 Born           1   2.3828520915335390E-002
 Born           2   3.7685753218955539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3263283813012041     
 Born           1   2.3828520915332756E-002
 Born           2   3.7685753225225555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6139419044131067     
 Born           1   2.4696357866922158E-002
 Born           2   4.0265488922755351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6601002392285005     
 Born           1   2.3828520915351627E-002
 Born           2   3.7685753225722309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3263283813052569     
 Born           1   2.3828520915327368E-002
 Born           2   3.7685753229554029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3094908738457032     
 Born           1   2.3828520915349889E-002
 Born           2   3.7685753213735051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6662282025843429     
 Born           1   2.4696357866943120E-002
 Born           2   4.0265488916043571E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.07354431654505     
 Born           1   1.9284680291166766E-002
 Born           2   2.3929434537443968E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2171926597149154     
 Born           1   2.4696357866930717E-002
 Born           2   4.0265488919244888E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6601002392281017     
 Born           1   2.3828520915354642E-002
 Born           2   3.7685753222093810E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3094908738465474     
 Born           1   2.3828520915332232E-002
 Born           2   3.7685753235391048E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3263283813058964     
 Born           1   2.3828520915345416E-002
 Born           2   3.7685753233773520E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6662282025843034     
 Born           1   2.4696357866958570E-002
 Born           2   4.0265488903067324E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6138547776016150     
 Born           1   2.3828520915335390E-002
 Born           2   3.7685753218955539E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3263283813012041     
 Born           1   2.3828520915332756E-002
 Born           2   3.7685753225225555E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6139419044131067     
 Born           1   2.4696357866922158E-002
 Born           2   4.0265488922755351E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6601002392285005     
 Born           1   2.3828520915351627E-002
 Born           2   3.7685753225722309E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3263283813052569     
 Born           1   2.3828520915327368E-002
 Born           2   3.7685753229554029E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3094908738457032     
 Born           1   2.3828520915349889E-002
 Born           2   3.7685753213735051E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6662282025843429     
 Born           1   2.4696357866943120E-002
 Born           2   4.0265488916043571E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   31.964863641807533     
 Born           1   2.0009509535114246E-002
 Born           2   2.5099813406741886E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1269399921246199     
 Born           1   2.5633628516678983E-002
 Born           2   4.2283813239867309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7069523220417295     
 Born           1   2.4729753638752929E-002
 Born           2   3.9567605932825110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3502827450643338     
 Born           1   2.4729753638741702E-002
 Born           2   3.9567605924665235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4202706186667822     
 Born           1   2.4729753638748828E-002
 Born           2   3.9567605918113456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7133183700203394     
 Born           1   2.5633628516678178E-002
 Born           2   4.2283813265580024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6952413613654462     
 Born           1   2.4729753638757599E-002
 Born           2   3.9567605915597639E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4202706186619647     
 Born           1   2.4729753638743770E-002
 Born           2   3.9567605923513345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6953323635040025     
 Born           1   2.5633628516648986E-002
 Born           2   4.2283813269503121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7069523220421394     
 Born           1   2.4729753638753970E-002
 Born           2   3.9567605920733085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4202706186661285     
 Born           1   2.4729753638733032E-002
 Born           2   3.9567605918609648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3502827450634496     
 Born           1   2.4729753638753085E-002
 Born           2   3.9567605933738158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7133183700203771     
 Born           1   2.5633628516680239E-002
 Born           2   4.2283813244200072E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.38492018888269     
 Born           1   2.0009509535114246E-002
 Born           2   2.5099813406741886E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3725412067132980     
 Born           1   2.5633628516678983E-002
 Born           2   4.2283813239867309E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7069523220417295     
 Born           1   2.4729753638752929E-002
 Born           2   3.9567605932825110E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3502827450643338     
 Born           1   2.4729753638741702E-002
 Born           2   3.9567605924665235E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4202706186667822     
 Born           1   2.4729753638748828E-002
 Born           2   3.9567605918113456E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7133183700203394     
 Born           1   2.5633628516678178E-002
 Born           2   4.2283813265580024E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6952413613654462     
 Born           1   2.4729753638757599E-002
 Born           2   3.9567605915597639E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4202706186619647     
 Born           1   2.4729753638743770E-002
 Born           2   3.9567605923513345E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6953323635040025     
 Born           1   2.5633628516648986E-002
 Born           2   4.2283813269503121E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7069523220421394     
 Born           1   2.4729753638753970E-002
 Born           2   3.9567605920733085E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4202706186661285     
 Born           1   2.4729753638733032E-002
 Born           2   3.9567605918609648E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3502827450634496     
 Born           1   2.4729753638753085E-002
 Born           2   3.9567605933738158E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7133183700203771     
 Born           1   2.5633628516680239E-002
 Born           2   4.2283813244200072E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.261913862294051     
 Born           1   2.0780443388324799E-002
 Born           2   2.6358866798262575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7811657132794920     
 Born           1   2.6635622562023089E-002
 Born           2   4.4464403671335345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7552985799262113     
 Born           1   2.5693085182793545E-002
 Born           2   4.1600479779647524E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3923826149997467     
 Born           1   2.5693085182779719E-002
 Born           2   4.1600479781186082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5172168134936221     
 Born           1   2.5693085182800141E-002
 Born           2   4.1600479771753021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7619183230404705     
 Born           1   2.6635622562002859E-002
 Born           2   4.4464403672483081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7792312479939012     
 Born           1   2.5693085182778210E-002
 Born           2   4.1600479772581352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5172168134886626     
 Born           1   2.5693085182779997E-002
 Born           2   4.1600479773353249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7793263952547145     
 Born           1   2.6635622562021226E-002
 Born           2   4.4464403665572742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7552985799266216     
 Born           1   2.5693085182804318E-002
 Born           2   4.1600479763080888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5172168134929391     
 Born           1   2.5693085182777842E-002
 Born           2   4.1600479780845500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3923826149988203     
 Born           1   2.5693085182785774E-002
 Born           2   4.1600479777794887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7619183230405082     
 Born           1   2.6635622562011973E-002
 Born           2   4.4464403669162963E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.92431644685610     
 Born           1   2.0780443388324799E-002
 Born           2   2.6358866798262575E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.7811657132794920     
 Born           1   2.6635622562023089E-002
 Born           2   4.4464403671335345E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7552985799262113     
 Born           1   2.5693085182793545E-002
 Born           2   4.1600479779647524E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3923826149997467     
 Born           1   2.5693085182779719E-002
 Born           2   4.1600479781186082E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5172168134936221     
 Born           1   2.5693085182800141E-002
 Born           2   4.1600479771753021E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7619183230404705     
 Born           1   2.6635622562002859E-002
 Born           2   4.4464403672483081E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7792312479939012     
 Born           1   2.5693085182778210E-002
 Born           2   4.1600479772581352E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5172168134886626     
 Born           1   2.5693085182779997E-002
 Born           2   4.1600479773353249E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7793263952547145     
 Born           1   2.6635622562021226E-002
 Born           2   4.4464403665572742E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7552985799266216     
 Born           1   2.5693085182804318E-002
 Born           2   4.1600479763080888E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5172168134929391     
 Born           1   2.5693085182777842E-002
 Born           2   4.1600479780845500E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3923826149988203     
 Born           1   2.5693085182785774E-002
 Born           2   4.1600479777794887E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7619183230405082     
 Born           1   2.6635622562011973E-002
 Born           2   4.4464403669162963E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.193030360994882     
 Born           1   2.1557089188935709E-002
 Born           2   2.7655153465374671E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4933270188553331     
 Born           1   2.7654024359607173E-002
 Born           2   4.6726374783736123E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8003389880797300     
 Born           1   2.6671915801136148E-002
 Born           2   4.3708712729954864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4316219453932639     
 Born           1   2.6671915801123894E-002
 Born           2   4.3708712740421989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6075545325037996     
 Born           1   2.6671915801153107E-002
 Born           2   4.3708712735177872E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8072156536561246     
 Born           1   2.7654024359611187E-002
 Born           2   4.6726374762744152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8574977874797813     
 Born           1   2.6671915801129382E-002
 Born           2   4.3708712722973164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6075545324987122     
 Born           1   2.6671915801131277E-002
 Born           2   4.3708712733367824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8575971683385450     
 Born           1   2.7654024359592175E-002
 Born           2   4.6726374777452907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8003389880801506     
 Born           1   2.6671915801149880E-002
 Born           2   4.3708712732399449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6075545325031122     
 Born           1   2.6671915801141449E-002
 Born           2   4.3708712731197692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4316219453922985     
 Born           1   2.6671915801126156E-002
 Born           2   4.3708712739282743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8072156536561650     
 Born           1   2.7654024359586884E-002
 Born           2   4.6726374797308043E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.44907938456515     
 Born           1   2.1557089188935709E-002
 Born           2   2.7655153465374671E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.4933270188553331     
 Born           1   2.7654024359607173E-002
 Born           2   4.6726374783736123E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8003389880797300     
 Born           1   2.6671915801136148E-002
 Born           2   4.3708712729954864E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4316219453932639     
 Born           1   2.6671915801123894E-002
 Born           2   4.3708712740421989E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6075545325037996     
 Born           1   2.6671915801153107E-002
 Born           2   4.3708712735177872E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8072156536561246     
 Born           1   2.7654024359611187E-002
 Born           2   4.6726374762744152E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8574977874797813     
 Born           1   2.6671915801129382E-002
 Born           2   4.3708712722973164E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6075545324987122     
 Born           1   2.6671915801131277E-002
 Born           2   4.3708712733367824E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8575971683385450     
 Born           1   2.7654024359592175E-002
 Born           2   4.6726374777452907E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8003389880801506     
 Born           1   2.6671915801149880E-002
 Born           2   4.3708712732399449E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6075545325031122     
 Born           1   2.6671915801141449E-002
 Born           2   4.3708712731197692E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4316219453922985     
 Born           1   2.6671915801126156E-002
 Born           2   4.3708712739282743E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8072156536561650     
 Born           1   2.7654024359586884E-002
 Born           2   4.6726374797308043E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.257822438298639     
 Born           1   2.2277913998362864E-002
 Born           2   2.8906534738048960E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2220586458129432     
 Born           1   2.8614111941975828E-002
 Born           2   4.8938020509608197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8352614345266209     
 Born           1   2.7594217721059383E-002
 Born           2   4.5769200118854669E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4620835345495968     
 Born           1   2.7594217721044468E-002
 Born           2   4.5769200105609520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6776405248470603     
 Born           1   2.7594217721042234E-002
 Born           2   4.5769200123392123E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8423792232829110     
 Born           1   2.8614111941973979E-002
 Born           2   4.8938020524304029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9182225397935451     
 Born           1   2.7594217721028803E-002
 Born           2   4.5769200107121792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6776405248418538     
 Born           1   2.7594217721034753E-002
 Born           2   4.5769200099148529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9183259590809527     
 Born           1   2.8614111941964390E-002
 Born           2   4.8938020511108048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8352614345270490     
 Born           1   2.7594217721047455E-002
 Born           2   4.5769200113693000E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6776405248463560     
 Born           1   2.7594217721023426E-002
 Born           2   4.5769200120051168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4620835345485879     
 Born           1   2.7594217721053155E-002
 Born           2   4.5769200105307109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8423792232829492     
 Born           1   2.8614111941966346E-002
 Born           2   4.8938020509787565E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.38842276022979     
 Born           1   2.2277913998362864E-002
 Born           2   2.8906534738048960E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.2220586458129432     
 Born           1   2.8614111941975828E-002
 Born           2   4.8938020509608197E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8352614345266209     
 Born           1   2.7594217721059383E-002
 Born           2   4.5769200118854669E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4620835345495968     
 Born           1   2.7594217721044468E-002
 Born           2   4.5769200105609520E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6776405248470603     
 Born           1   2.7594217721042234E-002
 Born           2   4.5769200123392123E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8423792232829110     
 Born           1   2.8614111941973979E-002
 Born           2   4.8938020524304029E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9182225397935451     
 Born           1   2.7594217721028803E-002
 Born           2   4.5769200107121792E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6776405248418538     
 Born           1   2.7594217721034753E-002
 Born           2   4.5769200099148529E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9183259590809527     
 Born           1   2.8614111941964390E-002
 Born           2   4.8938020511108048E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8352614345270490     
 Born           1   2.7594217721047455E-002
 Born           2   4.5769200113693000E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6776405248463560     
 Born           1   2.7594217721023426E-002
 Born           2   4.5769200120051168E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4620835345485879     
 Born           1   2.7594217721053155E-002
 Born           2   4.5769200105307109E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8423792232829492     
 Born           1   2.8614111941966346E-002
 Born           2   4.8938020509787565E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   58.675623706653795     
 Born           1   2.2864601277040767E-002
 Born           2   3.0004029965888145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9016676728709623     
 Born           1   2.9419071039211465E-002
 Born           2   5.0921078555672610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8519587905061177     
 Born           1   2.8366713217365266E-002
 Born           2   4.7615421540857800E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4767236123675351     
 Born           1   2.8366713217356829E-002
 Born           2   4.7615421541768537E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7112359909110335     
 Born           1   2.8366713217371095E-002
 Born           2   4.7615421534880580E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8592773609602475     
 Born           1   2.9419071039194840E-002
 Born           2   5.0921078552770661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9473384799800142     
 Born           1   2.8366713217365492E-002
 Born           2   4.7615421535193772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7112359909057426     
 Born           1   2.8366713217341192E-002
 Born           2   4.7615421546006425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9474453707063031     
 Born           1   2.9419071039207073E-002
 Born           2   5.0921078560391722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8519587905065533     
 Born           1   2.8366713217382534E-002
 Born           2   4.7615421532717705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7112359909103239     
 Born           1   2.8366713217353498E-002
 Born           2   4.7615421529855215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4767236123664902     
 Born           1   2.8366713217358074E-002
 Born           2   4.7615421550446681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8592773609602880     
 Born           1   2.9419071039192474E-002
 Born           2   5.0921078570313852E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   852.16979400204218     
 Born           1   2.2864601277040767E-002
 Born           2   3.0004029965888145E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9016676728709623     
 Born           1   2.9419071039211465E-002
 Born           2   5.0921078555672610E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8519587905061177     
 Born           1   2.8366713217365266E-002
 Born           2   4.7615421540857800E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4767236123675351     
 Born           1   2.8366713217356829E-002
 Born           2   4.7615421541768537E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7112359909110335     
 Born           1   2.8366713217371095E-002
 Born           2   4.7615421534880580E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8592773609602475     
 Born           1   2.9419071039194840E-002
 Born           2   5.0921078552770661E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9473384799800142     
 Born           1   2.8366713217365492E-002
 Born           2   4.7615421535193772E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7112359909057426     
 Born           1   2.8366713217341192E-002
 Born           2   4.7615421546006425E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9474453707063031     
 Born           1   2.9419071039207073E-002
 Born           2   5.0921078560391722E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8519587905065533     
 Born           1   2.8366713217382534E-002
 Born           2   4.7615421532717705E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7112359909103239     
 Born           1   2.8366713217353498E-002
 Born           2   4.7615421529855215E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4767236123664902     
 Born           1   2.8366713217358074E-002
 Born           2   4.7615421550446681E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8592773609602880     
 Born           1   2.9419071039192474E-002
 Born           2   5.0921078570313852E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   63.463901067618607     
 Born           1   2.3238016778869108E-002
 Born           2   3.0831653464240676E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4519307085328190     
 Born           1   2.9968238489340260E-002
 Born           2   5.2480305711472473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8429495470190687     
 Born           1   2.8892475145560374E-002
 Born           2   4.9065114749492696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4690395278994366     
 Born           1   2.8892475145551311E-002
 Born           2   4.9065114734388750E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6933525026997716     
 Born           1   2.8892475145562434E-002
 Born           2   4.9065114746721401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8504031470092288     
 Born           1   2.9968238489333058E-002
 Born           2   5.2480305715148460E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9318614360175639     
 Born           1   2.8892475145540719E-002
 Born           2   4.9065114757019749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6933525026944487     
 Born           1   2.8892475145533669E-002
 Born           2   4.9065114752629401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9319708383359027     
 Born           1   2.9968238489322917E-002
 Born           2   5.2480305721761220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8429495470194972     
 Born           1   2.8892475145566383E-002
 Born           2   4.9065114755576432E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6933525026990637     
 Born           1   2.8892475145539318E-002
 Born           2   4.9065114746133499E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4690395278983659     
 Born           1   2.8892475145550246E-002
 Born           2   4.9065114753452534E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8504031470092679     
 Born           1   2.9968238489330435E-002
 Born           2   5.2480305709046774E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   822.80257898752279     
 Born           1   2.3238016778869108E-002
 Born           2   3.0831653464240676E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.4519307085328190     
 Born           1   2.9968238489340260E-002
 Born           2   5.2480305711472473E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8429495470190687     
 Born           1   2.8892475145560374E-002
 Born           2   4.9065114749492696E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4690395278994366     
 Born           1   2.8892475145551311E-002
 Born           2   4.9065114734388750E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6933525026997716     
 Born           1   2.8892475145562434E-002
 Born           2   4.9065114746721401E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8504031470092288     
 Born           1   2.9968238489333058E-002
 Born           2   5.2480305715148460E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9318614360175639     
 Born           1   2.8892475145540719E-002
 Born           2   4.9065114757019749E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6933525026944487     
 Born           1   2.8892475145533669E-002
 Born           2   4.9065114752629401E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9319708383359027     
 Born           1   2.9968238489322917E-002
 Born           2   5.2480305721761220E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8429495470194972     
 Born           1   2.8892475145566383E-002
 Born           2   4.9065114755576432E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6933525026990637     
 Born           1   2.8892475145539318E-002
 Born           2   4.9065114746133499E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4690395278983659     
 Born           1   2.8892475145550246E-002
 Born           2   4.9065114753452534E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8504031470092679     
 Born           1   2.9968238489330435E-002
 Born           2   5.2480305709046774E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   65.683009458057754     
 Born           1   2.3344225246773886E-002
 Born           2   3.1301559288917741E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8026444939212567     
 Born           1   3.0188405501770786E-002
 Born           2   5.3459170706743423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8041962901046134     
 Born           1   2.9101098337043278E-002
 Born           2   4.9972322337304989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4355180106838423     
 Born           1   2.9101098337048995E-002
 Born           2   4.9972322322129045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6158968835672196     
 Born           1   2.9101098337051903E-002
 Born           2   4.9972322327713859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8117008174586888     
 Born           1   3.0188405501778690E-002
 Born           2   5.3459170687093912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8647799569827113     
 Born           1   2.9101098337047902E-002
 Born           2   4.9972322323763046E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6158968835619092     
 Born           1   2.9101098337024889E-002
 Born           2   4.9972322333414566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8648906155772487     
 Born           1   3.0188405501776368E-002
 Born           2   5.3459170700689834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8041962901050357     
 Born           1   2.9101098337050334E-002
 Born           2   4.9972322328653401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6158968835665171     
 Born           1   2.9101098337034226E-002
 Born           2   4.9972322325750497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4355180106827565     
 Born           1   2.9101098337054411E-002
 Born           2   4.9972322331500882E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8117008174587297     
 Born           1   3.0188405501777180E-002
 Born           2   5.3459170688806077E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   787.52936493701611     
 Born           1   2.3344225246773886E-002
 Born           2   3.1301559288917741E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.8026444939212567     
 Born           1   3.0188405501770786E-002
 Born           2   5.3459170706743423E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8041962901046134     
 Born           1   2.9101098337043278E-002
 Born           2   4.9972322337304989E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4355180106838423     
 Born           1   2.9101098337048995E-002
 Born           2   4.9972322322129045E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6158968835672196     
 Born           1   2.9101098337051903E-002
 Born           2   4.9972322327713859E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8117008174586888     
 Born           1   3.0188405501778690E-002
 Born           2   5.3459170687093912E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8647799569827113     
 Born           1   2.9101098337047902E-002
 Born           2   4.9972322323763046E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6158968835619092     
 Born           1   2.9101098337024889E-002
 Born           2   4.9972322333414566E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8648906155772487     
 Born           1   3.0188405501776368E-002
 Born           2   5.3459170700689834E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8041962901050357     
 Born           1   2.9101098337050334E-002
 Born           2   4.9972322328653401E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6158968835665171     
 Born           1   2.9101098337034226E-002
 Born           2   4.9972322325750497E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4355180106827565     
 Born           1   2.9101098337054411E-002
 Born           2   4.9972322331500882E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8117008174587297     
 Born           1   3.0188405501777180E-002
 Born           2   5.3459170688806077E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   64.773177367589795     
 Born           1   2.3178530539077664E-002
 Born           2   3.1389233758404947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9229402627091581     
 Born           1   3.0064780005371220E-002
 Born           2   5.3799494504363338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7374521768355748     
 Born           1   2.8978515967571901E-002
 Born           2   5.0283074001503370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3776745023015904     
 Born           1   2.8978515967564421E-002
 Born           2   5.0283073986078622E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4823719730414462     
 Born           1   2.8978515967592235E-002
 Born           2   5.0283074003008595E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7449200530679141     
 Born           1   3.0064780005375887E-002
 Born           2   5.3799494515257585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7491274901115883     
 Born           1   2.8978515967564067E-002
 Born           2   5.0283073997570847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4823719730362113     
 Born           1   2.8978515967567127E-002
 Born           2   5.0283073990558404E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7492380718756282     
 Born           1   3.0064780005365898E-002
 Born           2   5.3799494511281009E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7374521768359856     
 Born           1   2.8978515967581983E-002
 Born           2   5.0283073999445690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4823719730407534     
 Born           1   2.8978515967571096E-002
 Born           2   5.0283073989312696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3776745023005050     
 Born           1   2.8978515967576394E-002
 Born           2   5.0283073995642397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7449200530679527     
 Born           1   3.0064780005375737E-002
 Born           2   5.3799494507654712E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   748.13375646699137     
 Born           1   2.3178530539077664E-002
 Born           2   3.1389233758404947E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.9229402627091581     
 Born           1   3.0064780005371220E-002
 Born           2   5.3799494504363338E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7374521768355748     
 Born           1   2.8978515967571901E-002
 Born           2   5.0283074001503370E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3776745023015904     
 Born           1   2.8978515967564421E-002
 Born           2   5.0283073986078622E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4823719730414462     
 Born           1   2.8978515967592235E-002
 Born           2   5.0283074003008595E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7449200530679141     
 Born           1   3.0064780005375887E-002
 Born           2   5.3799494515257585E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7491274901115883     
 Born           1   2.8978515967564067E-002
 Born           2   5.0283073997570847E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4823719730362113     
 Born           1   2.8978515967567127E-002
 Born           2   5.0283073990558404E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7492380718756282     
 Born           1   3.0064780005365898E-002
 Born           2   5.3799494511281009E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7374521768359856     
 Born           1   2.8978515967581983E-002
 Born           2   5.0283073999445690E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4823719730407534     
 Born           1   2.8978515967571096E-002
 Born           2   5.0283073989312696E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3776745023005050     
 Born           1   2.8978515967576394E-002
 Born           2   5.0283073995642397E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7449200530679527     
 Born           1   3.0064780005375737E-002
 Born           2   5.3799494507654712E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   60.779108487522215     
 Born           1   2.2791453305016883E-002
 Born           2   3.1146127562481272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8355659447257686     
 Born           1   2.9651761060844200E-002
 Born           2   5.3568376172526782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6504772256677351     
 Born           1   2.8577339200040314E-002
 Born           2   5.0060458035824450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3022428754372855     
 Born           1   2.8577339200023925E-002
 Born           2   5.0060458031271641E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3083118959258027     
 Born           1   2.8577339200037570E-002
 Born           2   5.0060458032571816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6578349584282783     
 Born           1   2.9651761060837317E-002
 Born           2   5.3568376169817483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5983596851462130     
 Born           1   2.8577339200016368E-002
 Born           2   5.0060458031766661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3083118959206859     
 Born           1   2.8577339200015092E-002
 Born           2   5.0060458044583530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5984690432139042     
 Born           1   2.9651761060843895E-002
 Born           2   5.3568376190097410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6504772256681322     
 Born           1   2.8577339200038208E-002
 Born           2   5.0060458042850012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3083118959251312     
 Born           1   2.8577339200019449E-002
 Born           2   5.0060458043592860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3022428754362050     
 Born           1   2.8577339200032779E-002
 Born           2   5.0060458043538040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6578349584283130     
 Born           1   2.9651761060836029E-002
 Born           2   5.3568376174180570E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   707.58688763716748     
 Born           1   2.2791453305016883E-002
 Born           2   3.1146127562481272E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.8355659447257686     
 Born           1   2.9651761060844200E-002
 Born           2   5.3568376172526782E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6504772256677351     
 Born           1   2.8577339200040314E-002
 Born           2   5.0060458035824450E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3022428754372855     
 Born           1   2.8577339200023925E-002
 Born           2   5.0060458031271641E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3083118959258027     
 Born           1   2.8577339200037570E-002
 Born           2   5.0060458032571816E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6578349584282783     
 Born           1   2.9651761060837317E-002
 Born           2   5.3568376169817483E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5983596851462130     
 Born           1   2.8577339200016368E-002
 Born           2   5.0060458031766661E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3083118959206859     
 Born           1   2.8577339200015092E-002
 Born           2   5.0060458044583530E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5984690432139042     
 Born           1   2.9651761060843895E-002
 Born           2   5.3568376190097410E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6504772256681322     
 Born           1   2.8577339200038208E-002
 Born           2   5.0060458042850012E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3083118959251312     
 Born           1   2.8577339200019449E-002
 Born           2   5.0060458043592860E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3022428754362050     
 Born           1   2.8577339200032779E-002
 Born           2   5.0060458043538040E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6578349584283130     
 Born           1   2.9651761060836029E-002
 Born           2   5.3568376174180570E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.313541026819955     
 Born           1   2.2271822465478444E-002
 Born           2   3.0680675457505193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6053970400540649     
 Born           1   2.9055305968994204E-002
 Born           2   5.2933584306898245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5547908842458389     
 Born           1   2.7999821987840675E-002
 Born           2   4.9461542140453040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2192248256183094     
 Born           1   2.7999821987825118E-002
 Born           2   4.9461542154953818E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1167827051002606     
 Born           1   2.7999821987834364E-002
 Born           2   4.9461542159059407E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5619921372697800     
 Born           1   2.9055305968983692E-002
 Born           2   5.2933584327396788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4324570437057167     
 Born           1   2.7999821987820629E-002
 Born           2   4.9461542150909493E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1167827050952956     
 Born           1   2.7999821987824098E-002
 Born           2   4.9461542143037751E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4325644199212260     
 Born           1   2.9055305968989677E-002
 Born           2   5.2933584311879110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5547908842462195     
 Born           1   2.7999821987843669E-002
 Born           2   4.9461542149193939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1167827050996140     
 Born           1   2.7999821987823140E-002
 Born           2   4.9461542142483507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2192248256172489     
 Born           1   2.7999821987840370E-002
 Born           2   4.9461542152295598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5619921372698107     
 Born           1   2.9055305968985354E-002
 Born           2   5.2933584315659181E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   669.18811761040740     
 Born           1   2.2271822465478444E-002
 Born           2   3.0680675457505193E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6053970400540649     
 Born           1   2.9055305968994204E-002
 Born           2   5.2933584306898245E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5547908842458389     
 Born           1   2.7999821987840675E-002
 Born           2   4.9461542140453040E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2192248256183094     
 Born           1   2.7999821987825118E-002
 Born           2   4.9461542154953818E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1167827051002606     
 Born           1   2.7999821987834364E-002
 Born           2   4.9461542159059407E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5619921372697800     
 Born           1   2.9055305968983692E-002
 Born           2   5.2933584327396788E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4324570437057167     
 Born           1   2.7999821987820629E-002
 Born           2   4.9461542150909493E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1167827050952956     
 Born           1   2.7999821987824098E-002
 Born           2   4.9461542143037751E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4325644199212260     
 Born           1   2.9055305968989677E-002
 Born           2   5.2933584311879110E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5547908842462195     
 Born           1   2.7999821987843669E-002
 Born           2   4.9461542149193939E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1167827050996140     
 Born           1   2.7999821987823140E-002
 Born           2   4.9461542142483507E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2192248256172489     
 Born           1   2.7999821987840370E-002
 Born           2   4.9461542152295598E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5619921372698107     
 Born           1   2.9055305968985354E-002
 Born           2   5.2933584315659181E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.257797655525110     
 Born           1   2.1718841141614893E-002
 Born           2   3.0121746282409220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3164529570338637     
 Born           1   2.8399208375253393E-002
 Born           2   5.2105849901600909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4624109747741896     
 Born           1   2.7365344126381433E-002
 Born           2   4.8683412145246420E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1390577172069203     
 Born           1   2.7365344126364641E-002
 Born           2   4.8683412137875315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9318517229942467     
 Born           1   2.7365344126370730E-002
 Born           2   4.8683412156289012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4694410886901328     
 Born           1   2.8399208375247408E-002
 Born           2   5.2105849906269335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2722677916107745     
 Born           1   2.7365344126356904E-002
 Born           2   4.8683412142787659E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9318517229894256     
 Born           1   2.7365344126354062E-002
 Born           2   4.8683412152170697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2723728933630030     
 Born           1   2.8399208375250413E-002
 Born           2   5.2105849906321919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4624109747745577     
 Born           1   2.7365344126371996E-002
 Born           2   4.8683412141591229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9318517229936134     
 Born           1   2.7365344126356664E-002
 Born           2   4.8683412150936787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1390577172058838     
 Born           1   2.7365344126382047E-002
 Born           2   4.8683412139531244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4694410886901670     
 Born           1   2.8399208375248380E-002
 Born           2   5.2105849905610459E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   635.73028541865631     
 Born           1   2.1718841141614893E-002
 Born           2   3.0121746282409220E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3164529570338637     
 Born           1   2.8399208375253393E-002
 Born           2   5.2105849901600909E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4624109747741896     
 Born           1   2.7365344126381433E-002
 Born           2   4.8683412145246420E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1390577172069203     
 Born           1   2.7365344126364641E-002
 Born           2   4.8683412137875315E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9318517229942467     
 Born           1   2.7365344126370730E-002
 Born           2   4.8683412156289012E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4694410886901328     
 Born           1   2.8399208375247408E-002
 Born           2   5.2105849906269335E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2722677916107745     
 Born           1   2.7365344126356904E-002
 Born           2   4.8683412142787659E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9318517229894256     
 Born           1   2.7365344126354062E-002
 Born           2   4.8683412152170697E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2723728933630030     
 Born           1   2.8399208375250413E-002
 Born           2   5.2105849906321919E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4624109747745577     
 Born           1   2.7365344126371996E-002
 Born           2   4.8683412141591229E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9318517229936134     
 Born           1   2.7365344126356664E-002
 Born           2   4.8683412150936787E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1390577172058838     
 Born           1   2.7365344126382047E-002
 Born           2   4.8683412139531244E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4694410886901670     
 Born           1   2.8399208375248380E-002
 Born           2   5.2105849905610459E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.434429225627504     
 Born           1   2.1219297214085775E-002
 Born           2   2.9586503812203898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0385703368373296     
 Born           1   2.7795273133975541E-002
 Born           2   5.1283629813211712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3833821069465788     
 Born           1   2.6781676118361436E-002
 Born           2   4.7911571481192490E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0704671092394795     
 Born           1   2.6781676118340102E-002
 Born           2   4.7911571480983883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7736368073216777     
 Born           1   2.6781676118354639E-002
 Born           2   4.7911571486711092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3902550599195611     
 Born           1   2.7795273133983566E-002
 Born           2   5.1283629807594501E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1352192051014720     
 Born           1   2.6781676118340557E-002
 Born           2   4.7911571479807245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7736368073169739     
 Born           1   2.6781676118339124E-002
 Born           2   4.7911571484481708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1353221676339862     
 Born           1   2.7795273133984201E-002
 Born           2   5.1283629810596006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3833821069469296     
 Born           1   2.6781676118363327E-002
 Born           2   4.7911571482605070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7736368073210533     
 Born           1   2.6781676118337077E-002
 Born           2   4.7911571480859491E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0704671092384652     
 Born           1   2.6781676118354476E-002
 Born           2   4.7911571487035438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3902550599195873     
 Born           1   2.7795273133982317E-002
 Born           2   5.1283629815636164E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   609.09663135061237     
 Born           1   2.1219297214085775E-002
 Born           2   2.9586503812203898E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.0385703368373296     
 Born           1   2.7795273133975541E-002
 Born           2   5.1283629813211712E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3833821069465788     
 Born           1   2.6781676118361436E-002
 Born           2   4.7911571481192490E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0704671092394795     
 Born           1   2.6781676118340102E-002
 Born           2   4.7911571480983883E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7736368073216777     
 Born           1   2.6781676118354639E-002
 Born           2   4.7911571486711092E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3902550599195611     
 Born           1   2.7795273133983566E-002
 Born           2   5.1283629807594501E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1352192051014720     
 Born           1   2.6781676118340557E-002
 Born           2   4.7911571479807245E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7736368073169739     
 Born           1   2.6781676118339124E-002
 Born           2   4.7911571484481708E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1353221676339862     
 Born           1   2.7795273133984201E-002
 Born           2   5.1283629810596006E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3833821069469296     
 Born           1   2.6781676118363327E-002
 Born           2   4.7911571482605070E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7736368073210533     
 Born           1   2.6781676118337077E-002
 Born           2   4.7911571480859491E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0704671092384652     
 Born           1   2.6781676118354476E-002
 Born           2   4.7911571487035438E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3902550599195873     
 Born           1   2.7795273133982317E-002
 Born           2   5.1283629815636164E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.418052321012876     
 Born           1   2.0837110611624705E-002
 Born           2   2.9163877475686440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8181276572431493     
 Born           1   2.7327971472501076E-002
 Born           2   5.0621626663654327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3248096909111444     
 Born           1   2.6330212997411825E-002
 Born           2   4.7290567752882403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0196266026106753     
 Born           1   2.6330212997382411E-002
 Born           2   4.7290567767766263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6563704709486675     
 Born           1   2.6330212997409091E-002
 Born           2   4.7290567751524718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3315611531286744     
 Born           1   2.7327971472502460E-002
 Born           2   5.0621626666743592E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0336404961972985     
 Born           1   2.6330212997399325E-002
 Born           2   4.7290567750676858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6563704709440890     
 Born           1   2.6330212997381225E-002
 Born           2   4.7290567756324745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0337417831328741     
 Born           1   2.7327971472499497E-002
 Born           2   5.0621626659118316E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3248096909114975     
 Born           1   2.6330212997413921E-002
 Born           2   4.7290567750642584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6563704709480858     
 Born           1   2.6330212997381967E-002
 Born           2   4.7290567756391979E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0196266026096810     
 Born           1   2.6330212997410427E-002
 Born           2   4.7290567751987754E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3315611531287068     
 Born           1   2.7327971472503394E-002
 Born           2   5.0621626659787188E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   590.30631992926112     
 Born           1   2.0837110611624705E-002
 Born           2   2.9163877475686440E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.8181276572431493     
 Born           1   2.7327971472501076E-002
 Born           2   5.0621626663654327E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3248096909111444     
 Born           1   2.6330212997411825E-002
 Born           2   4.7290567752882403E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0196266026106753     
 Born           1   2.6330212997382411E-002
 Born           2   4.7290567767766263E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6563704709486675     
 Born           1   2.6330212997409091E-002
 Born           2   4.7290567751524718E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3315611531286744     
 Born           1   2.7327971472502460E-002
 Born           2   5.0621626666743592E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0336404961972985     
 Born           1   2.6330212997399325E-002
 Born           2   4.7290567750676858E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6563704709440890     
 Born           1   2.6330212997381225E-002
 Born           2   4.7290567756324745E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0337417831328741     
 Born           1   2.7327971472499497E-002
 Born           2   5.0621626659118316E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3248096909114975     
 Born           1   2.6330212997413921E-002
 Born           2   4.7290567750642584E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6563704709480858     
 Born           1   2.6330212997381967E-002
 Born           2   4.7290567756391979E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0196266026096810     
 Born           1   2.6330212997410427E-002
 Born           2   4.7290567751987754E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3315611531287068     
 Born           1   2.7327971472503394E-002
 Born           2   5.0621626659787188E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.511228077090646     
 Born           1   2.0612679747071143E-002
 Born           2   2.8911521368619249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6865936181752854     
 Born           1   2.7051803023262412E-002
 Born           2   5.0222233865715904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2910113395405247     
 Born           1   2.6063454348285924E-002
 Born           2   4.6916042719504328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9902883578673716     
 Born           1   2.6063454348264299E-002
 Born           2   4.6916042717124417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5887019841891572     
 Born           1   2.6063454348280536E-002
 Born           2   4.6916042722198198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2976910253918539     
 Born           1   2.7051803023264407E-002
 Born           2   5.0222233857254296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9750243749633642     
 Born           1   2.6063454348265798E-002
 Born           2   4.6916042721484454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5887019841846231     
 Born           1   2.6063454348260368E-002
 Born           2   4.6916042722805378E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9751246649562857     
 Born           1   2.7051803023265469E-002
 Born           2   5.0222233851965537E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2910113395408782     
 Born           1   2.6063454348283509E-002
 Born           2   4.6916042723216725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5887019841885710     
 Born           1   2.6063454348262384E-002
 Born           2   4.6916042718583888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9902883578663888     
 Born           1   2.6063454348274027E-002
 Born           2   4.6916042721083645E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2976910253918916     
 Born           1   2.7051803023259616E-002
 Born           2   5.0222233855200315E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   579.78639132381090     
 Born           1   2.0612679747071143E-002
 Born           2   2.8911521368619249E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6865936181752854     
 Born           1   2.7051803023262412E-002
 Born           2   5.0222233865715904E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2910113395405247     
 Born           1   2.6063454348285924E-002
 Born           2   4.6916042719504328E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9902883578673716     
 Born           1   2.6063454348264299E-002
 Born           2   4.6916042717124417E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5887019841891572     
 Born           1   2.6063454348280536E-002
 Born           2   4.6916042722198198E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2976910253918539     
 Born           1   2.7051803023264407E-002
 Born           2   5.0222233857254296E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9750243749633642     
 Born           1   2.6063454348265798E-002
 Born           2   4.6916042721484454E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5887019841846231     
 Born           1   2.6063454348260368E-002
 Born           2   4.6916042722805378E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9751246649562857     
 Born           1   2.7051803023265469E-002
 Born           2   5.0222233851965537E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2910113395408782     
 Born           1   2.6063454348283509E-002
 Born           2   4.6916042723216725E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5887019841885710     
 Born           1   2.6063454348262384E-002
 Born           2   4.6916042718583888E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9902883578663888     
 Born           1   2.6063454348274027E-002
 Born           2   4.6916042721083645E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2976910253918916     
 Born           1   2.7051803023259616E-002
 Born           2   5.0222233855200315E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.238560027719629     
 Born           1   1.9708680314283480E-002
 Born           2   2.7870725741033448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1481210661354115     
 Born           1   2.5928636327371843E-002
 Born           2   4.8550473211136774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1583277229319910     
 Born           1   2.4978844302902651E-002
 Born           2   4.5349124402780363E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8751050211199929     
 Born           1   2.4978844302887344E-002
 Born           2   4.5349124398008579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3230428227799464     
 Born           1   2.4978844302903536E-002
 Born           2   4.5349124404303213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1647155099221163     
 Born           1   2.5928636327370237E-002
 Born           2   4.8550473216555765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7449027662777423     
 Born           1   2.4978844302887777E-002
 Born           2   4.5349124396134590E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3230428227756343     
 Born           1   2.4978844302881924E-002
 Born           2   4.5349124404898115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7449989605016731     
 Born           1   2.5928636327367298E-002
 Born           2   4.8550473206987153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1583277229323112     
 Born           1   2.4978844302905177E-002
 Born           2   4.5349124401233457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3230428227793851     
 Born           1   2.4978844302887274E-002
 Born           2   4.5349124402805293E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8751050211190456     
 Born           1   2.4978844302904740E-002
 Born           2   4.5349124401097966E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1647155099221456     
 Born           1   2.5928636327371492E-002
 Born           2   4.8550473211813079E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   540.48981379240297     
 Born           1   1.9708680314283480E-002
 Born           2   2.7870725741033448E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.1481210661354115     
 Born           1   2.5928636327371843E-002
 Born           2   4.8550473211136774E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1583277229319910     
 Born           1   2.4978844302902651E-002
 Born           2   4.5349124402780363E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8751050211199929     
 Born           1   2.4978844302887344E-002
 Born           2   4.5349124398008579E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.3230428227799464     
 Born           1   2.4978844302903536E-002
 Born           2   4.5349124404303213E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1647155099221163     
 Born           1   2.5928636327370237E-002
 Born           2   4.8550473216555765E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.7449027662777423     
 Born           1   2.4978844302887777E-002
 Born           2   4.5349124396134590E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.3230428227756343     
 Born           1   2.4978844302881924E-002
 Born           2   4.5349124404898115E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.7449989605016731     
 Born           1   2.5928636327367298E-002
 Born           2   4.8550473206987153E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1583277229323112     
 Born           1   2.4978844302905177E-002
 Born           2   4.5349124401233457E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.3230428227793851     
 Born           1   2.4978844302887274E-002
 Born           2   4.5349124402805293E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8751050211190456     
 Born           1   2.4978844302904740E-002
 Born           2   4.5349124401097966E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1647155099221456     
 Born           1   2.5928636327371492E-002
 Born           2   4.8550473211813079E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.55796589210514     
 Born           1   1.6458593792870201E-002
 Born           2   2.3930484087374861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2293552905271090     
 Born           1   2.1795041068787876E-002
 Born           2   4.2010106898676562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7097734811217926     
 Born           1   2.0989497587356316E-002
 Born           2   3.9224862248063513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4856320409357038     
 Born           1   2.0989497587344960E-002
 Born           2   3.9224862244740433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4248561347297519     
 Born           1   2.0989497587360347E-002
 Born           2   3.9224862244955254E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7150831657489136     
 Born           1   2.1795041068791942E-002
 Born           2   4.2010106894012738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9668580570432974     
 Born           1   2.0989497587343732E-002
 Born           2   3.9224862244717333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4248561347262472     
 Born           1   2.0989497587343746E-002
 Born           2   3.9224862246708016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9669387624827510     
 Born           1   2.1795041068784882E-002
 Born           2   4.2010106900244644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7097734811220460     
 Born           1   2.0989497587355532E-002
 Born           2   3.9224862245749033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4248561347293003     
 Born           1   2.0989497587344346E-002
 Born           2   3.9224862246528770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4856320409349049     
 Born           1   2.0989497587361329E-002
 Born           2   3.9224862242352993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7150831657489285     
 Born           1   2.1795041068789579E-002
 Born           2   4.2010106893706261E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   426.81713302836965     
 Born           1   1.6458593792870201E-002
 Born           2   2.3930484087374861E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2293552905271090     
 Born           1   2.1795041068787876E-002
 Born           2   4.2010106898676562E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7097734811217926     
 Born           1   2.0989497587356316E-002
 Born           2   3.9224862248063513E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4856320409357038     
 Born           1   2.0989497587344960E-002
 Born           2   3.9224862244740433E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4248561347297519     
 Born           1   2.0989497587360347E-002
 Born           2   3.9224862244955254E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7150831657489136     
 Born           1   2.1795041068791942E-002
 Born           2   4.2010106894012738E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9668580570432974     
 Born           1   2.0989497587343732E-002
 Born           2   3.9224862244717333E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4248561347262472     
 Born           1   2.0989497587343746E-002
 Born           2   3.9224862246708016E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9669387624827510     
 Born           1   2.1795041068784882E-002
 Born           2   4.2010106900244644E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7097734811220460     
 Born           1   2.0989497587355532E-002
 Born           2   3.9224862245749033E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4248561347293003     
 Born           1   2.0989497587344346E-002
 Born           2   3.9224862246528770E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4856320409349049     
 Born           1   2.0989497587361329E-002
 Born           2   3.9224862242352993E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7150831657489285     
 Born           1   2.1795041068789579E-002
 Born           2   4.2010106893706261E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   91.835395710102389     
 Born           1   1.3341217399419819E-002
 Born           2   1.9980461903667162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5633277626886013     
 Born           1   1.7746272119729709E-002
 Born           2   3.5273744947801111E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3066224680425529     
 Born           1   1.7084031535816061E-002
 Born           2   3.2921795869616337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1354916249955880     
 Born           1   1.7084031535806066E-002
 Born           2   3.2921795873529649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6174827779952805     
 Born           1   1.7084031535819409E-002
 Born           2   3.2921795872686133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3108609436676402     
 Born           1   1.7746272119722847E-002
 Born           2   3.5273744953535490E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2674690720719717     
 Born           1   1.7084031535805195E-002
 Born           2   3.2921795870624326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6174827779925423     
 Born           1   1.7084031535802253E-002
 Born           2   3.2921795874532008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2675340127722667     
 Born           1   1.7746272119727218E-002
 Born           2   3.5273744949068983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3066224680427498     
 Born           1   1.7084031535813272E-002
 Born           2   3.2921795878676357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6174827779949363     
 Born           1   1.7084031535804085E-002
 Born           2   3.2921795871781041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1354916249949452     
 Born           1   1.7084031535813945E-002
 Born           2   3.2921795871919649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3108609436676566     
 Born           1   1.7746272119727326E-002
 Born           2   3.5273744949678454E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   347.33783425904414     
 Born           1   1.3341217399419819E-002
 Born           2   1.9980461903667162E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5633277626886013     
 Born           1   1.7746272119729709E-002
 Born           2   3.5273744947801111E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3066224680425529     
 Born           1   1.7084031535816061E-002
 Born           2   3.2921795869616337E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1354916249955880     
 Born           1   1.7084031535806066E-002
 Born           2   3.2921795873529649E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.6174827779952805     
 Born           1   1.7084031535819409E-002
 Born           2   3.2921795872686133E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3108609436676402     
 Born           1   1.7746272119722847E-002
 Born           2   3.5273744953535490E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2674690720719717     
 Born           1   1.7084031535805195E-002
 Born           2   3.2921795870624326E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.6174827779925423     
 Born           1   1.7084031535802253E-002
 Born           2   3.2921795874532008E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2675340127722667     
 Born           1   1.7746272119727218E-002
 Born           2   3.5273744949068983E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3066224680427498     
 Born           1   1.7084031535813272E-002
 Born           2   3.2921795878676357E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.6174827779949363     
 Born           1   1.7084031535804085E-002
 Born           2   3.2921795871781041E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1354916249949452     
 Born           1   1.7084031535813945E-002
 Born           2   3.2921795871919649E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3108609436676566     
 Born           1   1.7746272119727326E-002
 Born           2   3.5273744949678454E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.617015874459192     
 Born           1   1.3142980434910098E-002
 Born           2   1.9891232725564341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7267076165235657     
 Born           1   1.7521528452666031E-002
 Born           2   3.5196878471790821E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2451770283102341     
 Born           1   1.6865237389209569E-002
 Born           2   3.2846131423594755E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0822358337321687     
 Born           1   1.6865237389194661E-002
 Born           2   3.2846131425452800E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4945531605650055     
 Born           1   1.6865237389205694E-002
 Born           2   3.2846131424869784E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2493767754469591     
 Born           1   1.7521528452664799E-002
 Born           2   3.5196878477308394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1609924563070155     
 Born           1   1.6865237389207574E-002
 Born           2   3.2846131417749252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4945531605623286     
 Born           1   1.6865237389191653E-002
 Born           2   3.2846131423320601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1610572657716811     
 Born           1   1.7521528452669247E-002
 Born           2   3.5196878477655040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2451770283104178     
 Born           1   1.6865237389208126E-002
 Born           2   3.2846131428323428E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4945531605646640     
 Born           1   1.6865237389190324E-002
 Born           2   3.2846131433145390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0822358337315177     
 Born           1   1.6865237389210676E-002
 Born           2   3.2846131424499271E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2493767754469678     
 Born           1   1.7521528452675111E-002
 Born           2   3.5196878470800565E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   322.79059092922176     
 Born           1   1.3142980434910098E-002
 Born           2   1.9891232725564341E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7267076165235657     
 Born           1   1.7521528452666031E-002
 Born           2   3.5196878471790821E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2451770283102341     
 Born           1   1.6865237389209569E-002
 Born           2   3.2846131423594755E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0822358337321687     
 Born           1   1.6865237389194661E-002
 Born           2   3.2846131425452800E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.4945531605650055     
 Born           1   1.6865237389205694E-002
 Born           2   3.2846131424869784E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2493767754469591     
 Born           1   1.7521528452664799E-002
 Born           2   3.5196878477308394E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1609924563070155     
 Born           1   1.6865237389207574E-002
 Born           2   3.2846131417749252E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.4945531605623286     
 Born           1   1.6865237389191653E-002
 Born           2   3.2846131423320601E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1610572657716811     
 Born           1   1.7521528452669247E-002
 Born           2   3.5196878477655040E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2451770283104178     
 Born           1   1.6865237389208126E-002
 Born           2   3.2846131428323428E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.4945531605646640     
 Born           1   1.6865237389190324E-002
 Born           2   3.2846131433145390E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0822358337315177     
 Born           1   1.6865237389210676E-002
 Born           2   3.2846131424499271E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2493767754469678     
 Born           1   1.7521528452675111E-002
 Born           2   3.5196878470800565E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.276842736732199     
 Born           1   1.4101769234276532E-002
 Born           2   2.1477941373450628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8260085698986819     
 Born           1   1.8856762674207210E-002
 Born           2   3.8106462005794235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2877483835849330     
 Born           1   1.8148618247357085E-002
 Born           2   3.5559832573210986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1194728989505716     
 Born           1   1.8148618247353723E-002
 Born           2   3.5559832570279479E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5801069314726730     
 Born           1   1.8148618247359666E-002
 Born           2   3.5559832571414876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2923591227678219     
 Born           1   1.8856762674211103E-002
 Born           2   3.8106462002307272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2351311681481478     
 Born           1   1.8148618247352095E-002
 Born           2   3.5559832569103513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5801069314698126     
 Born           1   1.8148618247344230E-002
 Born           2   3.5559832577454594E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2352030711796416     
 Born           1   1.8856762674212112E-002
 Born           2   3.8106462002960381E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2877483835851264     
 Born           1   1.8148618247357258E-002
 Born           2   3.5559832575025764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5801069314723222     
 Born           1   1.8148618247343654E-002
 Born           2   3.5559832573493617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1194728989498484     
 Born           1   1.8148618247360231E-002
 Born           2   3.5559832574359264E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2923591227678373     
 Born           1   1.8856762674205548E-002
 Born           2   3.8106462002023333E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.67534423642473     
 Born           1   1.4101769234276532E-002
 Born           2   2.1477941373450628E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8260085698986819     
 Born           1   1.8856762674207210E-002
 Born           2   3.8106462005794235E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2877483835849330     
 Born           1   1.8148618247357085E-002
 Born           2   3.5559832573210986E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1194728989505716     
 Born           1   1.8148618247353723E-002
 Born           2   3.5559832570279479E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.5801069314726730     
 Born           1   1.8148618247359666E-002
 Born           2   3.5559832571414876E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2923591227678219     
 Born           1   1.8856762674211103E-002
 Born           2   3.8106462002307272E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2351311681481478     
 Born           1   1.8148618247352095E-002
 Born           2   3.5559832569103513E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.5801069314698126     
 Born           1   1.8148618247344230E-002
 Born           2   3.5559832577454594E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2352030711796416     
 Born           1   1.8856762674212112E-002
 Born           2   3.8106462002960381E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2877483835851264     
 Born           1   1.8148618247357258E-002
 Born           2   3.5559832575025764E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.5801069314723222     
 Born           1   1.8148618247343654E-002
 Born           2   3.5559832573493617E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1194728989498484     
 Born           1   1.8148618247360231E-002
 Born           2   3.5559832574359264E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2923591227678373     
 Born           1   1.8856762674205548E-002
 Born           2   3.8106462002023333E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.743577755184219     
 Born           1   1.5128368714707560E-002
 Born           2   2.3166816995178698E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1194818538012603     
 Born           1   2.0296361605088138E-002
 Born           2   4.1225522335068453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3358289692078857     
 Born           1   1.9532457902138770E-002
 Born           2   3.8469082099640699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1615159909814796     
 Born           1   1.9532457902123022E-002
 Born           2   3.8469082103430046E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6767178160719403     
 Born           1   1.9532457902140567E-002
 Born           2   3.8469082103330625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3408893209996808     
 Born           1   2.0296361605083111E-002
 Born           2   4.1225522337968098E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3188504928632239     
 Born           1   1.9532457902126998E-002
 Born           2   3.8469082098984302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6767178160688636     
 Born           1   1.9532457902131838E-002
 Born           2   3.8469082092894352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3189301413344783     
 Born           1   2.0296361605085276E-002
 Born           2   4.1225522337952967E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3358289692080878     
 Born           1   1.9532457902141302E-002
 Born           2   3.8469082107985593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6767178160715606     
 Born           1   1.9532457902131928E-002
 Born           2   3.8469082100744532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1615159909806780     
 Born           1   1.9532457902141049E-002
 Born           2   3.8469082098052214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3408893209996964     
 Born           1   2.0296361605077178E-002
 Born           2   4.1225522336832051E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.54756980152570     
 Born           1   1.5128368714707560E-002
 Born           2   2.3166816995178698E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1194818538012603     
 Born           1   2.0296361605088138E-002
 Born           2   4.1225522335068453E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3358289692078857     
 Born           1   1.9532457902138770E-002
 Born           2   3.8469082099640699E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1615159909814796     
 Born           1   1.9532457902123022E-002
 Born           2   3.8469082103430046E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.6767178160719403     
 Born           1   1.9532457902140567E-002
 Born           2   3.8469082103330625E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3408893209996808     
 Born           1   2.0296361605083111E-002
 Born           2   4.1225522337968098E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3188504928632239     
 Born           1   1.9532457902126998E-002
 Born           2   3.8469082098984302E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.6767178160688636     
 Born           1   1.9532457902131838E-002
 Born           2   3.8469082092894352E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3189301413344783     
 Born           1   2.0296361605085276E-002
 Born           2   4.1225522337952967E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3358289692080878     
 Born           1   1.9532457902141302E-002
 Born           2   3.8469082107985593E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.6767178160715606     
 Born           1   1.9532457902131928E-002
 Born           2   3.8469082100744532E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1615159909806780     
 Born           1   1.9532457902141049E-002
 Born           2   3.8469082098052214E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3408893209996964     
 Born           1   2.0296361605077178E-002
 Born           2   4.1225522336832051E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.974337135200315     
 Born           1   1.6173149619021086E-002
 Born           2   2.4877153768980678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5677025363298807     
 Born           1   2.1773540523771680E-002
 Born           2   4.4410736322258418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3873027215190172     
 Born           1   2.0952551743736385E-002
 Born           2   4.1440195647924107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2065128461612260     
 Born           1   2.0952551743725682E-002
 Born           2   4.1440195642275739E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7801317296420716     
 Born           1   2.0952551743738376E-002
 Born           2   4.1440195644364244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3928293539974368     
 Born           1   2.1773540523767131E-002
 Born           2   4.4410736321899025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4084638442369033     
 Born           1   2.0952551743727548E-002
 Born           2   4.1440195643647526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7801317296387729     
 Born           1   2.0952551743716893E-002
 Born           2   4.1440195649705099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4085515093948837     
 Born           1   2.1773540523764026E-002
 Born           2   4.4410736325424329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3873027215192226     
 Born           1   2.0952551743738911E-002
 Born           2   4.1440195647275598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7801317296416643     
 Born           1   2.0952551743716030E-002
 Born           2   4.1440195648343226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2065128461603376     
 Born           1   2.0952551743740343E-002
 Born           2   4.1440195642243023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3928293539974492     
 Born           1   2.1773540523763950E-002
 Born           2   4.4410736327714245E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.88081846720615     
 Born           1   1.6173149619021086E-002
 Born           2   2.4877153768980678E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.5677025363298807     
 Born           1   2.1773540523771680E-002
 Born           2   4.4410736322258418E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3873027215190172     
 Born           1   2.0952551743736385E-002
 Born           2   4.1440195647924107E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2065128461612260     
 Born           1   2.0952551743725682E-002
 Born           2   4.1440195642275739E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7801317296420716     
 Born           1   2.0952551743738376E-002
 Born           2   4.1440195644364244E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3928293539974368     
 Born           1   2.1773540523767131E-002
 Born           2   4.4410736321899025E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4084638442369033     
 Born           1   2.0952551743727548E-002
 Born           2   4.1440195643647526E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7801317296387729     
 Born           1   2.0952551743716893E-002
 Born           2   4.1440195649705099E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4085515093948837     
 Born           1   2.1773540523764026E-002
 Born           2   4.4410736325424329E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3873027215192226     
 Born           1   2.0952551743738911E-002
 Born           2   4.1440195647275598E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7801317296416643     
 Born           1   2.0952551743716030E-002
 Born           2   4.1440195648343226E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2065128461603376     
 Born           1   2.0952551743740343E-002
 Born           2   4.1440195642243023E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3928293539974492     
 Born           1   2.1773540523763950E-002
 Born           2   4.4410736327714245E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.618298920784376     
 Born           1   1.7148722966173421E-002
 Born           2   2.6467951098480347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.056013354567250     
 Born           1   2.3165596759774577E-002
 Born           2   4.7400930803215598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4376604888394811     
 Born           1   2.2290913549366367E-002
 Born           2   4.4229530257301609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2505218685275918     
 Born           1   2.2290913549345617E-002
 Born           2   4.4229530260367394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8812897017950876     
 Born           1   2.2290913549357246E-002
 Born           2   4.4229530262934574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4436294191463754     
 Born           1   2.3165596759775683E-002
 Born           2   4.7400930806757111E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4961212060389100     
 Born           1   2.2290913549341460E-002
 Born           2   4.4229530265809709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8812897017915846     
 Born           1   2.2290913549351466E-002
 Born           2   4.4229530256711274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4962164602984007     
 Born           1   2.3165596759769983E-002
 Born           2   4.7400930810764790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4376604888397000     
 Born           1   2.2290913549365132E-002
 Born           2   4.4229530254704470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8812897017946781     
 Born           1   2.2290913549345173E-002
 Born           2   4.4229530258828416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2505218685266430     
 Born           1   2.2290913549365930E-002
 Born           2   4.4229530261259706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4436294191463870     
 Born           1   2.3165596759776429E-002
 Born           2   4.7400930807369251E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.59987954591094     
 Born           1   1.7148722966173421E-002
 Born           2   2.6467951098480347E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.056013354567250     
 Born           1   2.3165596759774577E-002
 Born           2   4.7400930803215598E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4376604888394811     
 Born           1   2.2290913549366367E-002
 Born           2   4.4229530257301609E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2505218685275918     
 Born           1   2.2290913549345617E-002
 Born           2   4.4229530260367394E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8812897017950876     
 Born           1   2.2290913549357246E-002
 Born           2   4.4229530262934574E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4436294191463754     
 Born           1   2.3165596759775683E-002
 Born           2   4.7400930806757111E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4961212060389100     
 Born           1   2.2290913549341460E-002
 Born           2   4.4229530265809709E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8812897017915846     
 Born           1   2.2290913549351466E-002
 Born           2   4.4229530256711274E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4962164602984007     
 Born           1   2.3165596759769983E-002
 Born           2   4.7400930810764790E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4376604888397000     
 Born           1   2.2290913549365132E-002
 Born           2   4.4229530254704470E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8812897017946781     
 Born           1   2.2290913549345173E-002
 Born           2   4.4229530258828416E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2505218685266430     
 Born           1   2.2290913549365930E-002
 Born           2   4.4229530261259706E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4436294191463870     
 Born           1   2.3165596759776429E-002
 Born           2   4.7400930807369251E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   65.932885353093937     
 Born           1   1.7930267902873172E-002
 Born           2   2.7738563168362206E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.373763179626271     
 Born           1   2.4291544279534408E-002
 Born           2   4.9812374980926826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4797336096694909     
 Born           1   2.3373495500397311E-002
 Born           2   4.6479079567497434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2872810509200776     
 Born           1   2.3373495500382747E-002
 Born           2   4.6479079569147969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9657946755250979     
 Born           1   2.3373495500404063E-002
 Born           2   4.6479079564780301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4860611489720386     
 Born           1   2.4291544279526286E-002
 Born           2   4.9812374976283473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5693472357176321     
 Born           1   2.3373495500382112E-002
 Born           2   4.6479079568151919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9657946755214253     
 Born           1   2.3373495500382153E-002
 Born           2   4.6479079562249862E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5694486306841418     
 Born           1   2.4291544279541617E-002
 Born           2   4.9812374971457777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4797336096697162     
 Born           1   2.3373495500401006E-002
 Born           2   4.6479079567124590E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9657946755246498     
 Born           1   2.3373495500388117E-002
 Born           2   4.6479079565592565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2872810509190415     
 Born           1   2.3373495500398595E-002
 Born           2   4.6479079566579860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4860611489720643     
 Born           1   2.4291544279526279E-002
 Born           2   4.9812374974596360E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.67202311936154     
 Born           1   1.7930267902873172E-002
 Born           2   2.7738563168362206E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.373763179626271     
 Born           1   2.4291544279534408E-002
 Born           2   4.9812374980926826E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4797336096694909     
 Born           1   2.3373495500397311E-002
 Born           2   4.6479079567497434E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2872810509200776     
 Born           1   2.3373495500382747E-002
 Born           2   4.6479079569147969E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9657946755250979     
 Born           1   2.3373495500404063E-002
 Born           2   4.6479079564780301E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4860611489720386     
 Born           1   2.4291544279526286E-002
 Born           2   4.9812374976283473E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5693472357176321     
 Born           1   2.3373495500382112E-002
 Born           2   4.6479079568151919E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9657946755214253     
 Born           1   2.3373495500382153E-002
 Born           2   4.6479079562249862E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5694486306841418     
 Born           1   2.4291544279541617E-002
 Born           2   4.9812374971457777E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4797336096697162     
 Born           1   2.3373495500401006E-002
 Born           2   4.6479079567124590E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9657946755246498     
 Born           1   2.3373495500388117E-002
 Born           2   4.6479079565592565E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2872810509190415     
 Born           1   2.3373495500398595E-002
 Born           2   4.6479079566579860E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4860611489720643     
 Born           1   2.4291544279526279E-002
 Born           2   4.9812374974596360E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   70.810495207486611     
 Born           1   1.8380155977161632E-002
 Born           2   2.8468207106380601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.246355223539872     
 Born           1   2.4946591125353697E-002
 Born           2   5.1211802341143518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5050268931455872     
 Born           1   2.4003343617370037E-002
 Born           2   4.7784596373917293E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3093729851926434     
 Born           1   2.4003343617348780E-002
 Born           2   4.7784596380400747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0165892758119979     
 Born           1   2.4003343617374776E-002
 Born           2   4.7784596375429491E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5115623924765937     
 Born           1   2.4946591125365188E-002
 Born           2   5.1211802344867827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6133616496458054     
 Born           1   2.4003343617344009E-002
 Born           2   4.7784596386065514E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0165892758082067     
 Born           1   2.4003343617350573E-002
 Born           2   4.7784596378908567E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6134665967882205     
 Born           1   2.4946591125358748E-002
 Born           2   5.1211802348462377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5050268931458270     
 Born           1   2.4003343617372053E-002
 Born           2   4.7784596372212520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0165892758115578     
 Born           1   2.4003343617357030E-002
 Born           2   4.7784596378859595E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3093729851915819     
 Born           1   2.4003343617377184E-002
 Born           2   4.7784596368413788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5115623924766095     
 Born           1   2.4946591125359643E-002
 Born           2   5.1211802350366446E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.20815193060628     
 Born           1   1.8380155977161632E-002
 Born           2   2.8468207106380601E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.246355223539872     
 Born           1   2.4946591125353697E-002
 Born           2   5.1211802341143518E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5050268931455872     
 Born           1   2.4003343617370037E-002
 Born           2   4.7784596373917293E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3093729851926434     
 Born           1   2.4003343617348780E-002
 Born           2   4.7784596380400747E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0165892758119979     
 Born           1   2.4003343617374776E-002
 Born           2   4.7784596375429491E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5115623924765937     
 Born           1   2.4946591125365188E-002
 Born           2   5.1211802344867827E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6133616496458054     
 Born           1   2.4003343617344009E-002
 Born           2   4.7784596386065514E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0165892758082067     
 Born           1   2.4003343617350573E-002
 Born           2   4.7784596378908567E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6134665967882205     
 Born           1   2.4946591125358748E-002
 Born           2   5.1211802348462377E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5050268931458270     
 Born           1   2.4003343617372053E-002
 Born           2   4.7784596372212520E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0165892758115578     
 Born           1   2.4003343617357030E-002
 Born           2   4.7784596378859595E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3093729851915819     
 Born           1   2.4003343617377184E-002
 Born           2   4.7784596368413788E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5115623924766095     
 Born           1   2.4946591125359643E-002
 Born           2   5.1211802350366446E-005
 end RHOVAL
10.11.2023 12:17:18:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:17:18:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71240292
          p =  0.74944624
          d =  9.54745941
          ns   9.54745941
          -------------------
          TOT 11.00602110
   ==========================
      2   s =  0.70956334
          p =  0.70596505
          d =  9.54050718
          ns   9.54050718
          -------------------
          TOT 10.95247732
   ==========================
      3   s =  0.70955536
          p =  0.70595984
          d =  9.54050697
          ns   9.54050697
          -------------------
          TOT 10.95246433
   ==========================
      4   s =  0.70955536
          p =  0.70595984
          d =  9.54050697
          ns   9.54050697
          -------------------
          TOT 10.95246433
   ==========================
      5   s =  0.70955536
          p =  0.70595984
          d =  9.54050697
          ns   9.54050697
          -------------------
          TOT 10.95246433
   ==========================
      6   s =  0.70956334
          p =  0.70596505
          d =  9.54050718
          ns   9.54050718
          -------------------
          TOT 10.95247732
   ==========================
      7   s =  0.70955536
          p =  0.70595984
          d =  9.54050697
          ns   9.54050697
          -------------------
          TOT 10.95246433
   ==========================
      8   s =  0.70955536
          p =  0.70595984
          d =  9.54050697
          ns   9.54050697
          -------------------
          TOT 10.95246433
   ==========================
      9   s =  0.70956334
          p =  0.70596505
          d =  9.54050718
          ns   9.54050718
          -------------------
          TOT 10.95247732
   ==========================
     10   s =  0.70955536
          p =  0.70595984
          d =  9.54050697
          ns   9.54050697
          -------------------
          TOT 10.95246433
   ==========================
     11   s =  0.70955536
          p =  0.70595984
          d =  9.54050697
          ns   9.54050697
          -------------------
          TOT 10.95246433
   ==========================
     12   s =  0.70955536
          p =  0.70595984
          d =  9.54050697
          ns   9.54050697
          -------------------
          TOT 10.95246433
   ==========================
     13   s =  0.70956334
          p =  0.70596505
          d =  9.54050718
          ns   9.54050718
          -------------------
          TOT 10.95247732

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

10.11.2023 12:17:18:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:17:18:  >>>>>>>>>>>>>>>>>>>>> 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 12:17:18:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:18:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.006021
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =     0.006021

  Atom    2 charge in wigner seitz cell =   28.952477
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047523

  Atom    3 charge in wigner seitz cell =   28.952464
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047536

  Atom    4 charge in wigner seitz cell =   28.952464
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047536

  Atom    5 charge in wigner seitz cell =   28.952464
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047536

  Atom    6 charge in wigner seitz cell =   28.952477
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047523

  Atom    7 charge in wigner seitz cell =   28.952464
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047536

  Atom    8 charge in wigner seitz cell =   28.952464
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047536

  Atom    9 charge in wigner seitz cell =   28.952477
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047523

  Atom   10 charge in wigner seitz cell =   28.952464
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047536

  Atom   11 charge in wigner seitz cell =   28.952464
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047536

  Atom   12 charge in wigner seitz cell =   28.952464
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047536

  Atom   13 charge in wigner seitz cell =   28.952477
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047523

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:17:18:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:18:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:18:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:18:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:17:18:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:18:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:18:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:18:  >>>>>>>>>>>>>>>>>>>>> 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 12:17:19:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:19:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:19:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:19:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:19:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:19:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  2.6517D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.0124D-02
      rms-error for atom  2 :v+ + v- =  2.4926D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  1.0306D-02
      rms-error for atom  3 :v+ + v- =  2.4921D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  1.0308D-02
      rms-error for atom  4 :v+ + v- =  2.4921D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  1.0308D-02
      rms-error for atom  5 :v+ + v- =  2.4921D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  1.0308D-02
      rms-error for atom  6 :v+ + v- =  2.4926D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  1.0306D-02
      rms-error for atom  7 :v+ + v- =  2.4921D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  1.0308D-02
      rms-error for atom  8 :v+ + v- =  2.4921D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  1.0308D-02
      rms-error for atom  9 :v+ + v- =  2.4926D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  1.0306D-02
      rms-error for atom 10 :v+ + v- =  2.4921D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  1.0308D-02
      rms-error for atom 11 :v+ + v- =  2.4921D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  1.0308D-02
      rms-error for atom 12 :v+ + v- =  2.4921D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  1.0308D-02
      rms-error for atom 13 :v+ + v- =  2.4926D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  1.0306D-02
      ITERATION   4 average rms-error : v+ + v- =  1.0594D-02
10.11.2023 12:17:19:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:19:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   4.2631827077547120E-015
 cutting pot. ispin           1 iatom           1 ilm           3 rms   4.2498127154980848E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   8.5196141393068764E-017
 cutting pot. ispin           1 iatom           1 ilm           5 rms   5.8231860786753953E-017
 cutting pot. ispin           1 iatom           1 ilm           6 rms   8.6946749410709225E-017
 cutting pot. ispin           1 iatom           1 ilm           7 rms   1.2395941109505680E-007
 cutting pot. ispin           1 iatom           1 ilm           8 rms   1.6974075793327644E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.8221510687392021E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   4.9392501431294843E-016
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.3849364109067780E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   6.1670114157051964E-016
 cutting pot. ispin           1 iatom           1 ilm          13 rms   4.9715858439812488E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   1.8533651029883846E-016
 cutting pot. ispin           1 iatom           1 ilm          15 rms   2.9848234057120836E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   1.2074911453893560E-016
 cutting pot. ispin           1 iatom           1 ilm          17 rms   2.3058284980342650E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   9.6025626761828039E-018
 cutting pot. ispin           1 iatom           1 ilm          19 rms   8.0017557506723172E-018
 cutting pot. ispin           1 iatom           1 ilm          20 rms   4.3359415607923885E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   6.9836540752497855E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.3018329863579326E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   1.9302286025844612E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   2.7289936462075144E-016
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.4936060763195859E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   2.4760739528755236E-018
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.2118218408383006E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.4701576138811026E-017
 cutting pot. ispin           1 iatom           2 ilm           9 rms   2.9645295304671293E-016
 cutting pot. ispin           1 iatom           2 ilm          10 rms   3.1798884089168111E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   3.4404062842110380E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.6420670078792905E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   3.2719186287771434E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.6420670078762541E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   2.2858778377732072E-017
 cutting pot. ispin           1 iatom           2 ilm          16 rms   3.1798884089243295E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.8414485044742645E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   7.7829173263749291E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.5429165603941992E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   1.1930902336785387E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   1.9120104059205338E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   1.2830201184270119E-016
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.1237229302288136E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   1.8207177952842034E-015
 cutting pot. ispin           1 iatom           3 ilm           5 rms   1.3703612430150231E-016
 cutting pot. ispin           1 iatom           3 ilm           6 rms   9.1752669112957796E-016
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1061810318737442E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.4929668044374358E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.3792422425907145E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   2.1403408815328873E-016
 cutting pot. ispin           1 iatom           3 ilm          11 rms   6.7688120697371248E-017
 cutting pot. ispin           1 iatom           3 ilm          12 rms   2.4446729037204648E-016
 cutting pot. ispin           1 iatom           3 ilm          13 rms   3.7611200332601802E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   2.9795726814428901E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.0352147510505887E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   3.8070678868235648E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   7.2013382703139192E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   8.0629710083903326E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   2.6623866452295077E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   2.9918192282187122E-017
 cutting pot. ispin           1 iatom           3 ilm          22 rms   5.4553127996603602E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.4917089692789679E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.4435363665369629E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   1.1532579039655013E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   2.5566224400822054E-016
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.4929668040180052E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1061810318697061E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   2.2061643198550783E-016
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.3792422425967979E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   3.8070678868228292E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   8.1546453919180979E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   2.9795726814416942E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   3.7611200332609776E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   1.1093497861732979E-016
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.0352147510577586E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   9.6948735746509375E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   1.9926228961999623E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.4435363665326478E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   2.8331781051377319E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   5.4553128005609792E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   1.1820242079248094E-017
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.4917089692804522E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   2.3472388202079258E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   2.0950290986538521E-015
 cutting pot. ispin           1 iatom           5 ilm           5 rms   8.0217341554601664E-017
 cutting pot. ispin           1 iatom           5 ilm           6 rms   8.4622601200645388E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1061810318742494E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.4929668044375101E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.3792422425906245E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   2.2055756563245969E-016
 cutting pot. ispin           1 iatom           5 ilm          11 rms   6.4552959614142252E-017
 cutting pot. ispin           1 iatom           5 ilm          12 rms   2.2327729479429189E-016
 cutting pot. ispin           1 iatom           5 ilm          13 rms   3.7611200332601270E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   2.9795726814429974E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.0352147510506251E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   3.8070678868235881E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   6.1595096798440449E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   7.3201932336819459E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   1.9127442126645927E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   2.7463210426538430E-017
 cutting pot. ispin           1 iatom           5 ilm          22 rms   5.4553127996603955E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.4917089692789489E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.4435363665369510E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   8.3935369077578753E-017
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.4936060763201551E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   1.8411985201713551E-017
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.2118218408374907E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   8.8819860100156062E-018
 cutting pot. ispin           1 iatom           6 ilm           9 rms   2.6863076637849612E-016
 cutting pot. ispin           1 iatom           6 ilm          10 rms   3.1798884089187697E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   2.8435710945072069E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.6420670078779184E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   9.3190719604748837E-018
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.6420670078771703E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   2.3077394025357835E-017
 cutting pot. ispin           1 iatom           6 ilm          16 rms   3.1798884089223606E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.6001280391725719E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   7.7202446402569057E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.5429165603938775E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   1.8755240602233748E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   5.0400225358726184E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   1.3459355357998882E-016
 cutting pot. ispin           1 iatom           6 ilm          24 rms   5.6581443365380439E-018
 cutting pot. ispin           1 iatom           7 ilm           4 rms   3.0108923604944041E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   1.4909529434125229E-016
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.4929668040182047E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1061810318711193E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   2.0534932993876117E-016
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.3792422425972717E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   3.8070678868231555E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   7.2281050450055515E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   2.9795726814417831E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   3.7611200332605916E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   7.5113669891416791E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.0352147510577884E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   4.8900062671617995E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   4.3392374165473842E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.4435363665326660E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   1.9335138286669466E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   5.4553128005609548E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   8.8134170960409177E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.4917089692805709E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   2.1936405138621790E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   1.0481836198458766E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   1.9807871860327435E-016
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.4929668040177157E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1061810318750430E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   1.7065267948669731E-016
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.3792422425869414E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   3.8070678868230503E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   2.5003252596942378E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   2.9795726814427632E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   3.7611200332573851E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   5.7316509249474727E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.0352147510535708E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   8.5331361402580416E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   1.7296679581832283E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.4435363665329446E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   2.1350814503928905E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   5.4553128005576087E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   7.4263485374100403E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.4917089692782261E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   1.8050254879499631E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   6.4846204625535027E-016
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.4936060763193734E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   1.1335222056276386E-016
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.2118218408378626E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   5.1328953980834793E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   3.9934678508249775E-016
 cutting pot. ispin           1 iatom           9 ilm          10 rms   3.1798884089162332E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   4.1369580526090491E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.6420670078781152E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   7.3395467647841060E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.6420670078761078E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   3.0084014767251056E-017
 cutting pot. ispin           1 iatom           9 ilm          16 rms   3.1798884089238768E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.8926356621175753E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   1.5816025592616549E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.5429165603941060E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   4.9984897200414494E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   3.3920590418842114E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   1.2756724444185231E-016
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.2766847013767514E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   1.7783906847473554E-015
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.3012559251196277E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   9.1592369753782591E-016
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1061810318731847E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.4929668044376679E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.3792422425921250E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   2.3243462217451078E-016
 cutting pot. ispin           1 iatom          10 ilm          11 rms   6.6038459215902117E-017
 cutting pot. ispin           1 iatom          10 ilm          12 rms   2.7631694947322347E-016
 cutting pot. ispin           1 iatom          10 ilm          13 rms   3.7611200332608036E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   2.9795726814429931E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.0352147510517342E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   3.8070678868235296E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   6.9373605534937663E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   8.0627529032110481E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   3.3263712177306574E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   3.2787555995935964E-017
 cutting pot. ispin           1 iatom          10 ilm          22 rms   5.4553127996608556E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.4917089692793872E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.4435363665369786E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   3.1949024262500891E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.4509724830985235E-016
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.4929668040179960E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1061810318760904E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   1.1296858668363390E-016
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.3792422425866151E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   3.8070678868236683E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   3.2453077364131143E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   2.9795726814433422E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   3.7611200332572615E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   3.3888596915817463E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.0352147510535687E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   5.9559904083799706E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   3.7763923153747064E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.4435363665329804E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   1.5813936261982343E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   5.4553128005575626E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   6.0142886760572418E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.4917089692781434E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   1.2729078630703136E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   2.2102459588380394E-015
 cutting pot. ispin           1 iatom          12 ilm           5 rms   1.9142400545004645E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   9.1677648556423525E-016
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1061810318735360E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.4929668044376386E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.3792422425921250E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   2.2372807178790935E-016
 cutting pot. ispin           1 iatom          12 ilm          11 rms   6.1305268488578601E-017
 cutting pot. ispin           1 iatom          12 ilm          12 rms   2.5689544359131208E-016
 cutting pot. ispin           1 iatom          12 ilm          13 rms   3.7611200332604116E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   2.9795726814428993E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.0352147510515868E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   3.8070678868234531E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   6.1774600203655505E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   7.9912756663868402E-017
 cutting pot. ispin           1 iatom          12 ilm          19 rms   2.2288573405808643E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   3.1599844979060077E-017
 cutting pot. ispin           1 iatom          12 ilm          22 rms   5.4553127996608515E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.4917089692793845E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.4435363665369738E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   2.1133090873221092E-016
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.4936060763199816E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   1.7031496439944613E-016
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.2118218408368868E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   8.4166377187628924E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   1.6059959871482431E-016
 cutting pot. ispin           1 iatom          13 ilm          10 rms   3.1798884089180650E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   2.7242790564485965E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.6420670078770196E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   2.6183437217609778E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.6420670078771876E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   6.1359899553893260E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   3.1798884089219692E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.6384015368385108E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   1.7873016502791020E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.5429165603937956E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   7.5451629530587595E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   3.6552538101404774E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   1.4647199778403901E-016
 cutting pot. ispin           1 iatom          13 ilm          24 rms   8.9363166689104329E-018
10.11.2023 12:17:19:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:19:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:19:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:19:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.60878114 p =  -428.75062424

       valence  contribution :  s =    -0.29152493 p =    -0.20837182
                                d =    -1.85275684
                                ns      0.00103602
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.71102296
                                   band energy per atom :   -2.3516175716

     coulomb  contribution :   0   1423.46224921  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00000234
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.46224687

     ex.-cor. contribution :   0   -130.09208937  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00165428
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09043509

     eff. pot. contribution     :  -2704.12706459
     total double counting contribution                 :  -1410.75525281

   Total contribution of atom  1 = -3309.46627576
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.57469649 p =  -428.68135795

       valence  contribution :  s =    -0.27755157 p =    -0.19119719
                                d =    -1.79441986
                                ns      0.00119547
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.51802758
                                   band energy per atom :   -2.2619731510

     coulomb  contribution :   0   1422.75788829  1     -0.00010353
                               2      0.00000396  3     -0.00000124
                               4     -0.00000044
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.75778704

     ex.-cor. contribution :   0   -130.05506745  1     -0.00007231
                               2     -0.00000553  3     -0.00000083
                               4      0.00176610
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05338002

     eff. pot. contribution     :  -2703.60159506
     total double counting contribution                 :  -1410.89718803

   Total contribution of atom  2 = -3309.41521562
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.57470561 p =  -428.68137683

       valence  contribution :  s =    -0.27754662 p =    -0.19119998
                                d =    -1.79443354
                                ns      0.00119535
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.51806723
                                   band energy per atom :   -2.2619847852

     coulomb  contribution :   0   1422.75767746  1     -0.00010351
                               2      0.00000396  3     -0.00000124
                               4     -0.00000042
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.75757624

     ex.-cor. contribution :   0   -130.05505924  1     -0.00007228
                               2     -0.00000552  3     -0.00000082
                               4      0.00176590
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05337197

     eff. pot. contribution     :  -2703.60133663
     total double counting contribution                 :  -1410.89713236

   Total contribution of atom  3 = -3309.41519958
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.57470561 p =  -428.68137683

       valence  contribution :  s =    -0.27754662 p =    -0.19119998
                                d =    -1.79443354
                                ns      0.00119535
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.51806723
                                   band energy per atom :   -2.2619847852

     coulomb  contribution :   0   1422.75767746  1     -0.00010351
                               2      0.00000396  3     -0.00000124
                               4     -0.00000042
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.75757624

     ex.-cor. contribution :   0   -130.05505924  1     -0.00007228
                               2     -0.00000552  3     -0.00000082
                               4      0.00176590
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05337197

     eff. pot. contribution     :  -2703.60133663
     total double counting contribution                 :  -1410.89713236

   Total contribution of atom  4 = -3309.41519958
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.57470561 p =  -428.68137683

       valence  contribution :  s =    -0.27754662 p =    -0.19119998
                                d =    -1.79443354
                                ns      0.00119535
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.51806723
                                   band energy per atom :   -2.2619847852

     coulomb  contribution :   0   1422.75767746  1     -0.00010351
                               2      0.00000396  3     -0.00000124
                               4     -0.00000042
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.75757624

     ex.-cor. contribution :   0   -130.05505924  1     -0.00007228
                               2     -0.00000552  3     -0.00000082
                               4      0.00176590
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05337197

     eff. pot. contribution     :  -2703.60133663
     total double counting contribution                 :  -1410.89713236

   Total contribution of atom  5 = -3309.41519958
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.57469649 p =  -428.68135795

       valence  contribution :  s =    -0.27755157 p =    -0.19119719
                                d =    -1.79441986
                                ns      0.00119547
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.51802758
                                   band energy per atom :   -2.2619731510

     coulomb  contribution :   0   1422.75788829  1     -0.00010353
                               2      0.00000396  3     -0.00000124
                               4     -0.00000044
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.75778704

     ex.-cor. contribution :   0   -130.05506745  1     -0.00007231
                               2     -0.00000553  3     -0.00000083
                               4      0.00176610
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05338002

     eff. pot. contribution     :  -2703.60159506
     total double counting contribution                 :  -1410.89718803

   Total contribution of atom  6 = -3309.41521562
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.57470561 p =  -428.68137683

       valence  contribution :  s =    -0.27754662 p =    -0.19119998
                                d =    -1.79443354
                                ns      0.00119535
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.51806723
                                   band energy per atom :   -2.2619847852

     coulomb  contribution :   0   1422.75767746  1     -0.00010351
                               2      0.00000396  3     -0.00000124
                               4     -0.00000042
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.75757624

     ex.-cor. contribution :   0   -130.05505924  1     -0.00007228
                               2     -0.00000552  3     -0.00000082
                               4      0.00176590
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05337197

     eff. pot. contribution     :  -2703.60133663
     total double counting contribution                 :  -1410.89713236

   Total contribution of atom  7 = -3309.41519958
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.57470561 p =  -428.68137683

       valence  contribution :  s =    -0.27754662 p =    -0.19119998
                                d =    -1.79443354
                                ns      0.00119535
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.51806723
                                   band energy per atom :   -2.2619847852

     coulomb  contribution :   0   1422.75767746  1     -0.00010351
                               2      0.00000396  3     -0.00000124
                               4     -0.00000042
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.75757624

     ex.-cor. contribution :   0   -130.05505924  1     -0.00007228
                               2     -0.00000552  3     -0.00000082
                               4      0.00176590
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05337197

     eff. pot. contribution     :  -2703.60133663
     total double counting contribution                 :  -1410.89713236

   Total contribution of atom  8 = -3309.41519958
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.57469649 p =  -428.68135795

       valence  contribution :  s =    -0.27755157 p =    -0.19119719
                                d =    -1.79441986
                                ns      0.00119547
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.51802758
                                   band energy per atom :   -2.2619731510

     coulomb  contribution :   0   1422.75788829  1     -0.00010353
                               2      0.00000396  3     -0.00000124
                               4     -0.00000044
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.75778704

     ex.-cor. contribution :   0   -130.05506745  1     -0.00007231
                               2     -0.00000553  3     -0.00000083
                               4      0.00176610
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05338002

     eff. pot. contribution     :  -2703.60159506
     total double counting contribution                 :  -1410.89718803

   Total contribution of atom  9 = -3309.41521562
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.57470561 p =  -428.68137683

       valence  contribution :  s =    -0.27754662 p =    -0.19119998
                                d =    -1.79443354
                                ns      0.00119535
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.51806723
                                   band energy per atom :   -2.2619847852

     coulomb  contribution :   0   1422.75767746  1     -0.00010351
                               2      0.00000396  3     -0.00000124
                               4     -0.00000042
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.75757624

     ex.-cor. contribution :   0   -130.05505924  1     -0.00007228
                               2     -0.00000552  3     -0.00000082
                               4      0.00176590
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05337197

     eff. pot. contribution     :  -2703.60133663
     total double counting contribution                 :  -1410.89713236

   Total contribution of atom 10 = -3309.41519958
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.57470561 p =  -428.68137683

       valence  contribution :  s =    -0.27754662 p =    -0.19119998
                                d =    -1.79443354
                                ns      0.00119535
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.51806723
                                   band energy per atom :   -2.2619847852

     coulomb  contribution :   0   1422.75767746  1     -0.00010351
                               2      0.00000396  3     -0.00000124
                               4     -0.00000042
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.75757624

     ex.-cor. contribution :   0   -130.05505924  1     -0.00007228
                               2     -0.00000552  3     -0.00000082
                               4      0.00176590
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05337197

     eff. pot. contribution     :  -2703.60133663
     total double counting contribution                 :  -1410.89713236

   Total contribution of atom 11 = -3309.41519958
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.57470561 p =  -428.68137683

       valence  contribution :  s =    -0.27754662 p =    -0.19119998
                                d =    -1.79443354
                                ns      0.00119535
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.51806723
                                   band energy per atom :   -2.2619847852

     coulomb  contribution :   0   1422.75767746  1     -0.00010351
                               2      0.00000396  3     -0.00000124
                               4     -0.00000042
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.75757624

     ex.-cor. contribution :   0   -130.05505924  1     -0.00007228
                               2     -0.00000552  3     -0.00000082
                               4      0.00176590
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05337197

     eff. pot. contribution     :  -2703.60133663
     total double counting contribution                 :  -1410.89713236

   Total contribution of atom 12 = -3309.41519958
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.57469649 p =  -428.68135795

       valence  contribution :  s =    -0.27755157 p =    -0.19119719
                                d =    -1.79441986
                                ns      0.00119547
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.51802758
                                   band energy per atom :   -2.2619731510

     coulomb  contribution :   0   1422.75788829  1     -0.00010353
                               2      0.00000396  3     -0.00000124
                               4     -0.00000044
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.75778704

     ex.-cor. contribution :   0   -130.05506745  1     -0.00007231
                               2     -0.00000553  3     -0.00000083
                               4      0.00176610
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05338002

     eff. pot. contribution     :  -2703.60159506
     total double counting contribution                 :  -1410.89718803

   Total contribution of atom 13 = -3309.41521562
                                   sum of band energies :  -29.4953884569
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.44873488
                                eV  :  -585354.83299709
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:17:19:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            5
10.11.2023 12:17:19:  >>>>>>>>>>>>>>>>>>>>>  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   1062.0369263664170     
 Born           1   1.5795670975776142E-002
 Born           2   1.7796783035610772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2350424198220074     
 Born           1   2.0199448217294490E-002
 Born           2   2.9681925482312239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7407332258748922     
 Born           1   1.9506224710815586E-002
 Born           2   2.7820972192727372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7406588741272828     
 Born           1   1.9506224710809348E-002
 Born           2   2.7820972199572248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4804414413925695     
 Born           1   1.9506224710841333E-002
 Born           2   2.7820972156595420E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7407064970428721     
 Born           1   2.0199448217301789E-002
 Born           2   2.9681925465528748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4813653751818583     
 Born           1   1.9506224710809868E-002
 Born           2   2.7820972196318077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4812910234340597     
 Born           1   1.9506224710801892E-002
 Born           2   2.7820972213303859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4813653711694021     
 Born           1   2.0199448217318269E-002
 Born           2   2.9681925448098155E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7407332258748500     
 Born           1   1.9506224710823222E-002
 Born           2   2.7820972189620838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4804414413918021     
 Born           1   1.9506224710831882E-002
 Born           2   2.7820972171620517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7406588741275950     
 Born           1   1.9506224710814049E-002
 Born           2   2.7820972196909400E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7407064970428285     
 Born           1   2.0199448217306650E-002
 Born           2   2.9681925433684799E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1112.9737083577565     
 Born           1   1.5795670975776142E-002
 Born           2   1.7796783035610772E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6425900032245657     
 Born           1   2.0199448217294490E-002
 Born           2   2.9681925482312239E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7407332258748922     
 Born           1   1.9506224710815586E-002
 Born           2   2.7820972192727372E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7406588741272828     
 Born           1   1.9506224710809348E-002
 Born           2   2.7820972199572248E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4804414413925695     
 Born           1   1.9506224710841333E-002
 Born           2   2.7820972156595420E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7407064970428721     
 Born           1   2.0199448217301789E-002
 Born           2   2.9681925465528748E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4813653751818583     
 Born           1   1.9506224710809868E-002
 Born           2   2.7820972196318077E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4812910234340597     
 Born           1   1.9506224710801892E-002
 Born           2   2.7820972213303859E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4813653711694021     
 Born           1   2.0199448217318269E-002
 Born           2   2.9681925448098155E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7407332258748500     
 Born           1   1.9506224710823222E-002
 Born           2   2.7820972189620838E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4804414413918021     
 Born           1   1.9506224710831882E-002
 Born           2   2.7820972171620517E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7406588741275950     
 Born           1   1.9506224710814049E-002
 Born           2   2.7820972196909400E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7407064970428285     
 Born           1   2.0199448217306650E-002
 Born           2   2.9681925433684799E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.323908107488336     
 Born           1   1.5646682378789693E-002
 Born           2   1.7599669951889099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1652846037113562     
 Born           1   2.0012002663048145E-002
 Born           2   2.9362039373255898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7342193671439037     
 Born           1   1.9325301665376222E-002
 Born           2   2.7520886982514652E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7341450928397175     
 Born           1   1.9325301665367778E-002
 Born           2   2.7520886976318033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4674159503037298     
 Born           1   1.9325301665362393E-002
 Born           2   2.7520886986023662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7341927173540914     
 Born           1   2.0012002663071467E-002
 Born           2   2.9362039353113282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4683378141753103     
 Born           1   1.9325301665355319E-002
 Born           2   2.7520886991823812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4682635398671886     
 Born           1   1.9325301665340109E-002
 Born           2   2.7520887010532764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4683378101797935     
 Born           1   2.0012002663050029E-002
 Born           2   2.9362039397844814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7342193671438588     
 Born           1   1.9325301665362171E-002
 Born           2   2.7520886995228162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4674159503029642     
 Born           1   1.9325301665351687E-002
 Born           2   2.7520886986550002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7341450928400284     
 Born           1   1.9325301665373617E-002
 Born           2   2.7520886990730912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7341927173540537     
 Born           1   2.0012002663039583E-002
 Born           2   2.9362039403929468E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1108.9372199614470     
 Born           1   1.5646682378789693E-002
 Born           2   1.7599669951889099E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5691929826998958     
 Born           1   2.0012002663048145E-002
 Born           2   2.9362039373255898E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7342193671439037     
 Born           1   1.9325301665376222E-002
 Born           2   2.7520886982514652E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7341450928397175     
 Born           1   1.9325301665367778E-002
 Born           2   2.7520886976318033E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4674159503037298     
 Born           1   1.9325301665362393E-002
 Born           2   2.7520886986023662E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7341927173540914     
 Born           1   2.0012002663071467E-002
 Born           2   2.9362039353113282E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4683378141753103     
 Born           1   1.9325301665355319E-002
 Born           2   2.7520886991823812E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4682635398671886     
 Born           1   1.9325301665340109E-002
 Born           2   2.7520887010532764E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4683378101797935     
 Born           1   2.0012002663050029E-002
 Born           2   2.9362039397844814E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7342193671438588     
 Born           1   1.9325301665362171E-002
 Born           2   2.7520886995228162E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4674159503029642     
 Born           1   1.9325301665351687E-002
 Born           2   2.7520886986550002E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7341450928400284     
 Born           1   1.9325301665373617E-002
 Born           2   2.7520886990730912E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7341927173540537     
 Born           1   2.0012002663039583E-002
 Born           2   2.9362039403929468E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.996026673779468     
 Born           1   1.5337093196418263E-002
 Born           2   1.7202024855144810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0212138849795256     
 Born           1   1.9620826740256874E-002
 Born           2   2.8708462556894162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7211879734190596     
 Born           1   1.8947890995713739E-002
 Born           2   2.6908457184931684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7211138478604084     
 Born           1   1.8947890995704517E-002
 Born           2   2.6908457175354777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4413575932058889     
 Born           1   1.8947890995705003E-002
 Born           2   2.6908457198913847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7211614770512154     
 Born           1   1.9620826740261364E-002
 Born           2   2.8708462538257624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4422753288284635     
 Born           1   1.8947890995678486E-002
 Born           2   2.6908457205752852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4422012032574907     
 Born           1   1.8947890995674541E-002
 Born           2   2.6908457199925794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4422753248677429     
 Born           1   1.9620826740257582E-002
 Born           2   2.8708462554382302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7211879734190121     
 Born           1   1.8947890995707595E-002
 Born           2   2.6908457191262717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4413575932051241     
 Born           1   1.8947890995696763E-002
 Born           2   2.6908457195048683E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7211138478607166     
 Born           1   1.8947890995710929E-002
 Born           2   2.6908457188194523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7211614770511794     
 Born           1   1.9620826740266967E-002
 Born           2   2.8708462556645144E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.3456697662587     
 Born           1   1.5337093196418263E-002
 Born           2   1.7202024855144810E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4177311428423094     
 Born           1   1.9620826740256874E-002
 Born           2   2.8708462556894162E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7211879734190596     
 Born           1   1.8947890995713739E-002
 Born           2   2.6908457184931684E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7211138478604084     
 Born           1   1.8947890995704517E-002
 Born           2   2.6908457175354777E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4413575932058889     
 Born           1   1.8947890995705003E-002
 Born           2   2.6908457198913847E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7211614770512154     
 Born           1   1.9620826740261364E-002
 Born           2   2.8708462538257624E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4422753288284635     
 Born           1   1.8947890995678486E-002
 Born           2   2.6908457205752852E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4422012032574907     
 Born           1   1.8947890995674541E-002
 Born           2   2.6908457199925794E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4422753248677429     
 Born           1   1.9620826740257582E-002
 Born           2   2.8708462554382302E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7211879734190121     
 Born           1   1.8947890995707595E-002
 Born           2   2.6908457191262717E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4413575932051241     
 Born           1   1.8947890995696763E-002
 Born           2   2.6908457195048683E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7211138478607166     
 Born           1   1.8947890995710929E-002
 Born           2   2.6908457188194523E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7211614770511794     
 Born           1   1.9620826740266967E-002
 Born           2   2.8708462556645144E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.787014275029730     
 Born           1   1.5226703623665723E-002
 Born           2   1.7063995172843582E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9720222833732621     
 Born           1   1.9481263262935849E-002
 Born           2   2.8481665377151286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7146993611825296     
 Born           1   1.8813217512755043E-002
 Born           2   2.6695899960940566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7146252758719140     
 Born           1   1.8813217512752396E-002
 Born           2   2.6695899959775953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4283825609728638     
 Born           1   1.8813217512767960E-002
 Born           2   2.6695899947528650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7146730071555090     
 Born           1   1.9481263262930839E-002
 Born           2   2.8481665373131091E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4292982869094519     
 Born           1   1.8813217512737634E-002
 Born           2   2.6695899945383786E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4292242015832306     
 Born           1   1.8813217512729286E-002
 Born           2   2.6695899961845878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4292982829718071     
 Born           1   1.9481263262930801E-002
 Born           2   2.8481665378895841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7146993611824817     
 Born           1   1.8813217512752969E-002
 Born           2   2.6695899957309858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4283825609721053     
 Born           1   1.8813217512744066E-002
 Born           2   2.6695899947456371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7146252758722240     
 Born           1   1.8813217512753194E-002
 Born           2   2.6695899951851821E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7146730071554694     
 Born           1   1.9481263262911178E-002
 Born           2   2.8481665393721591E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.5200275259258     
 Born           1   1.5226703623665723E-002
 Born           2   1.7063995172843582E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3657584111843821     
 Born           1   1.9481263262935849E-002
 Born           2   2.8481665377151286E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7146993611825296     
 Born           1   1.8813217512755043E-002
 Born           2   2.6695899960940566E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7146252758719140     
 Born           1   1.8813217512752396E-002
 Born           2   2.6695899959775953E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4283825609728638     
 Born           1   1.8813217512767960E-002
 Born           2   2.6695899947528650E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7146730071555090     
 Born           1   1.9481263262930839E-002
 Born           2   2.8481665373131091E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4292982869094519     
 Born           1   1.8813217512737634E-002
 Born           2   2.6695899945383786E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4292242015832306     
 Born           1   1.8813217512729286E-002
 Born           2   2.6695899961845878E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4292982829718071     
 Born           1   1.9481263262930801E-002
 Born           2   2.8481665378895841E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7146993611824817     
 Born           1   1.8813217512752969E-002
 Born           2   2.6695899957309858E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4283825609721053     
 Born           1   1.8813217512744066E-002
 Born           2   2.6695899947456371E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7146252758722240     
 Born           1   1.8813217512753194E-002
 Born           2   2.6695899951851821E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7146730071554694     
 Born           1   1.9481263262911178E-002
 Born           2   2.8481665393721591E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.7146993611826113     
 Born           1   1.5248196012353128E-002
 Born           2   1.7104309465488267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9856922309692333     
 Born           1   1.9509049082918711E-002
 Born           2   2.8551912650883647E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7065975195947867     
 Born           1   1.8839873506853993E-002
 Born           2   2.6761299621497802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7065233939506896     
 Born           1   1.8839873506852182E-002
 Born           2   2.6761299619658379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4121816042238589     
 Born           1   1.8839873506884288E-002
 Born           2   2.6761299604526487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7065715389244094     
 Born           1   1.9509049082901773E-002
 Born           2   2.8551912648602526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4130949367137644     
 Born           1   1.8839873506847158E-002
 Born           2   2.6761299611437988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4130208110541229     
 Born           1   1.8839873506864939E-002
 Born           2   2.6761299618826416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4130949328197291     
 Born           1   1.9509049082900732E-002
 Born           2   2.8551912655344326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7065975195947405     
 Born           1   1.8839873506880857E-002
 Born           2   2.6761299612231546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4121816042231030     
 Born           1   1.8839873506869869E-002
 Born           2   2.6761299606932620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7065233939509992     
 Born           1   1.8839873506854093E-002
 Born           2   2.6761299626964709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7065715389243716     
 Born           1   1.9509049082912532E-002
 Born           2   2.8551912629902031E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.7478294096857     
 Born           1   1.5248196012353128E-002
 Born           2   1.7104309465488267E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3788339430598198     
 Born           1   1.9509049082918711E-002
 Born           2   2.8551912650883647E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7065975195947867     
 Born           1   1.8839873506853993E-002
 Born           2   2.6761299621497802E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7065233939506896     
 Born           1   1.8839873506852182E-002
 Born           2   2.6761299619658379E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4121816042238589     
 Born           1   1.8839873506884288E-002
 Born           2   2.6761299604526487E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7065715389244094     
 Born           1   1.9509049082901773E-002
 Born           2   2.8551912648602526E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4130949367137644     
 Born           1   1.8839873506847158E-002
 Born           2   2.6761299611437988E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4130208110541229     
 Born           1   1.8839873506864939E-002
 Born           2   2.6761299618826416E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4130949328197291     
 Born           1   1.9509049082900732E-002
 Born           2   2.8551912655344326E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7065975195947405     
 Born           1   1.8839873506880857E-002
 Born           2   2.6761299612231546E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4121816042231030     
 Born           1   1.8839873506869869E-002
 Born           2   2.6761299606932620E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7065233939509992     
 Born           1   1.8839873506854093E-002
 Born           2   2.6761299626964709E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7065715389243716     
 Born           1   1.9509049082912532E-002
 Born           2   2.8551912629902031E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.9341747694299625     
 Born           1   1.5287775258872646E-002
 Born           2   1.7178004885022983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0106857915425200     
 Born           1   1.9560199547859401E-002
 Born           2   2.8680249293485536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6921936037997249     
 Born           1   1.8888950131898175E-002
 Born           2   2.6880788359576493E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6921194082138253     
 Born           1   1.8888950131883579E-002
 Born           2   2.6880788367847363E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3833786225222457     
 Born           1   1.8888950131891121E-002
 Born           2   2.6880788388746926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6921682854154110     
 Born           1   1.9560199547844506E-002
 Born           2   2.8680249333533485E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3842876973910325     
 Born           1   1.8888950131890712E-002
 Born           2   2.6880788364891689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3842135017896728     
 Born           1   1.8888950131865825E-002
 Born           2   2.6880788383101566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3842876935742980     
 Born           1   1.9560199547849110E-002
 Born           2   2.8680249318430216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6921936037996788     
 Born           1   1.8888950131894570E-002
 Born           2   2.6880788378173478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3833786225214935     
 Born           1   1.8888950131873465E-002
 Born           2   2.6880788388612339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6921194082141247     
 Born           1   1.8888950131906848E-002
 Born           2   2.6880788357224005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6921682854153750     
 Born           1   1.9560199547854977E-002
 Born           2   2.8680249340343487E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.8343561435595     
 Born           1   1.5287775258872646E-002
 Born           2   1.7178004885022983E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4027599706705693     
 Born           1   1.9560199547859401E-002
 Born           2   2.8680249293485536E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6921936037997249     
 Born           1   1.8888950131898175E-002
 Born           2   2.6880788359576493E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6921194082138253     
 Born           1   1.8888950131883579E-002
 Born           2   2.6880788367847363E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3833786225222457     
 Born           1   1.8888950131891121E-002
 Born           2   2.6880788388746926E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6921682854154110     
 Born           1   1.9560199547844506E-002
 Born           2   2.8680249333533485E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3842876973910325     
 Born           1   1.8888950131890712E-002
 Born           2   2.6880788364891689E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3842135017896728     
 Born           1   1.8888950131865825E-002
 Born           2   2.6880788383101566E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3842876935742980     
 Born           1   1.9560199547849110E-002
 Born           2   2.8680249318430216E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6921936037996788     
 Born           1   1.8888950131894570E-002
 Born           2   2.6880788378173478E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3833786225214935     
 Born           1   1.8888950131873465E-002
 Born           2   2.6880788388612339E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6921194082141247     
 Born           1   1.8888950131906848E-002
 Born           2   2.6880788357224005E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6921682854153750     
 Born           1   1.9560199547854977E-002
 Born           2   2.8680249340343487E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.7708263987764621     
 Born           1   1.5347023705349051E-002
 Born           2   1.7287117995975982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0477020051321766     
 Born           1   1.9636728591966475E-002
 Born           2   2.8870091818241439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6717732692388418     
 Born           1   1.8962389747319383E-002
 Born           2   2.7057561003210875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6716989783491796     
 Born           1   1.8962389747305863E-002
 Born           2   2.7057561017339171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3425448349454081     
 Born           1   1.8962389747320934E-002
 Born           2   2.7057561006853381E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6717488865397079     
 Born           1   1.9636728592004778E-002
 Born           2   2.8870091777443640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3434478685421878     
 Born           1   1.8962389747299982E-002
 Born           2   2.7057561036952161E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3433735776372062     
 Born           1   1.8962389747309148E-002
 Born           2   2.7057560995353160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3434478648345749     
 Born           1   1.9636728591990109E-002
 Born           2   2.8870091786997456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6717732692387961     
 Born           1   1.8962389747314332E-002
 Born           2   2.7057561008235417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3425448349446656     
 Born           1   1.8962389747293446E-002
 Born           2   2.7057561005072169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6716989783494793     
 Born           1   1.8962389747339107E-002
 Born           2   2.7057561013526811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6717488865396746     
 Born           1   1.9636728591994928E-002
 Born           2   2.8870091811450833E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.9029964707258     
 Born           1   1.5347023705349051E-002
 Born           2   1.7287117995975982E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4382372360758842     
 Born           1   1.9636728591966475E-002
 Born           2   2.8870091818241439E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6717732692388418     
 Born           1   1.8962389747319383E-002
 Born           2   2.7057561003210875E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6716989783491796     
 Born           1   1.8962389747305863E-002
 Born           2   2.7057561017339171E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3425448349454081     
 Born           1   1.8962389747320934E-002
 Born           2   2.7057561006853381E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6717488865397079     
 Born           1   1.9636728592004778E-002
 Born           2   2.8870091777443640E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3434478685421878     
 Born           1   1.8962389747299982E-002
 Born           2   2.7057561036952161E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3433735776372062     
 Born           1   1.8962389747309148E-002
 Born           2   2.7057560995353160E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3434478648345749     
 Born           1   1.9636728591990109E-002
 Born           2   2.8870091786997456E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6717732692387961     
 Born           1   1.8962389747314332E-002
 Born           2   2.7057561008235417E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3425448349446656     
 Born           1   1.8962389747293446E-002
 Born           2   2.7057561005072169E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6716989783494793     
 Born           1   1.8962389747339107E-002
 Born           2   2.7057561013526811E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6717488865396746     
 Born           1   1.9636728591994928E-002
 Born           2   2.8870091811450833E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.4934896348081779     
 Born           1   1.5428236586401550E-002
 Born           2   1.7434614842791805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0977589655534672     
 Born           1   1.9741557353214222E-002
 Born           2   2.9126416954292306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6457406945659079     
 Born           1   1.9063009539810320E-002
 Born           2   2.7296271314301318E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6456662886840863     
 Born           1   1.9063009539788532E-002
 Born           2   2.7296271312192965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2904884684220796     
 Born           1   1.9063009539814220E-002
 Born           2   2.7296271313950491E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6457174992853378     
 Born           1   1.9741557353226170E-002
 Born           2   2.9126416943150797E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2913837914852282     
 Born           1   1.9063009539813981E-002
 Born           2   2.7296271303599816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2913093855882645     
 Born           1   1.9063009539806771E-002
 Born           2   2.7296271302626145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2913837879159145     
 Born           1   1.9741557353220720E-002
 Born           2   2.9126416957067135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6457406945658635     
 Born           1   1.9063009539808252E-002
 Born           2   2.7296271312075875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2904884684213433     
 Born           1   1.9063009539806997E-002
 Born           2   2.7296271308504912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6456662886843785     
 Born           1   1.9063009539817190E-002
 Born           2   2.7296271304626152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6457174992853032     
 Born           1   1.9741557353223787E-002
 Born           2   2.9126416943724225E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.1286777608891     
 Born           1   1.5428236586401550E-002
 Born           2   1.7434614842791805E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4862836354568723     
 Born           1   1.9741557353214222E-002
 Born           2   2.9126416954292306E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6457406945659079     
 Born           1   1.9063009539810320E-002
 Born           2   2.7296271314301318E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6456662886840863     
 Born           1   1.9063009539788532E-002
 Born           2   2.7296271312192965E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2904884684220796     
 Born           1   1.9063009539814220E-002
 Born           2   2.7296271313950491E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6457174992853378     
 Born           1   1.9741557353226170E-002
 Born           2   2.9126416943150797E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2913837914852282     
 Born           1   1.9063009539813981E-002
 Born           2   2.7296271303599816E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2913093855882645     
 Born           1   1.9063009539806771E-002
 Born           2   2.7296271302626145E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2913837879159145     
 Born           1   1.9741557353220720E-002
 Born           2   2.9126416957067135E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6457406945658635     
 Born           1   1.9063009539808252E-002
 Born           2   2.7296271312075875E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2904884684213433     
 Born           1   1.9063009539806997E-002
 Born           2   2.7296271308504912E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6456662886843785     
 Born           1   1.9063009539817190E-002
 Born           2   2.7296271304626152E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6457174992853032     
 Born           1   1.9741557353223787E-002
 Born           2   2.9126416943724225E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.985967893169285     
 Born           1   1.5534450001190126E-002
 Born           2   1.7624451967140447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1622104352585687     
 Born           1   1.9878550123385953E-002
 Born           2   2.9455867803605961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6146019211125875     
 Born           1   1.9194535918859650E-002
 Born           2   2.7603130172431539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6145273871830632     
 Born           1   1.9194535918833026E-002
 Born           2   2.7603130178699149E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2282214416940826     
 Born           1   1.9194535918882462E-002
 Born           2   2.7603130154948095E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6145801382811995     
 Born           1   1.9878550123399220E-002
 Born           2   2.9455867788384386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2291075288167903     
 Born           1   1.9194535918860323E-002
 Born           2   2.7603130157164452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2290329948723375     
 Born           1   1.9194535918872272E-002
 Born           2   2.7603130185178484E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2291075254117221     
 Born           1   1.9878550123380110E-002
 Born           2   2.9455867796787542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6146019211125417     
 Born           1   1.9194535918882684E-002
 Born           2   2.7603130177564745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2282214416933463     
 Born           1   1.9194535918875079E-002
 Born           2   2.7603130166034106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6145273871833492     
 Born           1   1.9194535918880058E-002
 Born           2   2.7603130170649375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6145801382811600     
 Born           1   1.9878550123375478E-002
 Born           2   2.9455867781780995E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.7319420828185     
 Born           1   1.5534450001190126E-002
 Born           2   1.7624451967140447E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5482469305474842     
 Born           1   1.9878550123385953E-002
 Born           2   2.9455867803605961E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6146019211125875     
 Born           1   1.9194535918859650E-002
 Born           2   2.7603130172431539E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6145273871830632     
 Born           1   1.9194535918833026E-002
 Born           2   2.7603130178699149E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2282214416940826     
 Born           1   1.9194535918882462E-002
 Born           2   2.7603130154948095E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6145801382811995     
 Born           1   1.9878550123399220E-002
 Born           2   2.9455867788384386E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2291075288167903     
 Born           1   1.9194535918860323E-002
 Born           2   2.7603130157164452E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2290329948723375     
 Born           1   1.9194535918872272E-002
 Born           2   2.7603130185178484E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2291075254117221     
 Born           1   1.9878550123380110E-002
 Born           2   2.9455867796787542E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6146019211125417     
 Born           1   1.9194535918882684E-002
 Born           2   2.7603130177564745E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2282214416933463     
 Born           1   1.9194535918875079E-002
 Born           2   2.7603130166034106E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6145273871833492     
 Born           1   1.9194535918880058E-002
 Born           2   2.7603130170649375E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6145801382811600     
 Born           1   1.9878550123375478E-002
 Born           2   2.9455867781780995E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.196253178700356     
 Born           1   1.5669466078645427E-002
 Born           2   1.7861636887039388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2427527342505158     
 Born           1   2.0052546900450559E-002
 Born           2   2.9866859437663176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5789455829578123     
 Born           1   1.9361635598937377E-002
 Born           2   2.7986004106015925E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5788709150293663     
 Born           1   1.9361635598936000E-002
 Born           2   2.7986004088824507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1569208313207797     
 Born           1   1.9361635598942138E-002
 Born           2   2.7986004113218182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5789254070537897     
 Born           1   2.0052546900471990E-002
 Born           2   2.9866859415968998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1577963252503309     
 Born           1   1.9361635598940254E-002
 Born           2   2.7986004098728927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1577216573071984     
 Born           1   1.9361635598934390E-002
 Born           2   2.7986004103018533E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1577963220317526     
 Born           1   2.0052546900455992E-002
 Born           2   2.9866859416131622E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5789455829577728     
 Born           1   1.9361635598951064E-002
 Born           2   2.7986004100412097E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1569208313200567     
 Born           1   1.9361635598927663E-002
 Born           2   2.7986004111095137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5788709150296447     
 Born           1   1.9361635598915225E-002
 Born           2   2.7986004113109531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5789254070537559     
 Born           1   2.0052546900448470E-002
 Born           2   2.9866859420721066E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1050.9724537046429     
 Born           1   1.5669466078645427E-002
 Born           2   1.7861636887039388E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6258059221419874     
 Born           1   2.0052546900450559E-002
 Born           2   2.9866859437663176E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5789455829578123     
 Born           1   1.9361635598937377E-002
 Born           2   2.7986004106015925E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5788709150293663     
 Born           1   1.9361635598936000E-002
 Born           2   2.7986004088824507E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1569208313207797     
 Born           1   1.9361635598942138E-002
 Born           2   2.7986004113218182E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5789254070537897     
 Born           1   2.0052546900471990E-002
 Born           2   2.9866859415968998E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1577963252503309     
 Born           1   1.9361635598940254E-002
 Born           2   2.7986004098728927E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1577216573071984     
 Born           1   1.9361635598934390E-002
 Born           2   2.7986004103018533E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1577963220317526     
 Born           1   2.0052546900455992E-002
 Born           2   2.9866859416131622E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5789455829577728     
 Born           1   1.9361635598951064E-002
 Born           2   2.7986004100412097E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1569208313200567     
 Born           1   1.9361635598927663E-002
 Born           2   2.7986004111095137E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5788709150296447     
 Born           1   1.9361635598915225E-002
 Born           2   2.7986004113109531E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5789254070537559     
 Born           1   2.0052546900448470E-002
 Born           2   2.9866859420721066E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   16.098817644462688     
 Born           1   1.5837875577286019E-002
 Born           2   1.8152292880098722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3414115786595708     
 Born           1   2.0269393279837573E-002
 Born           2   3.0369693552949331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5394178713012683     
 Born           1   1.9569944037412169E-002
 Born           2   2.8454521411719382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393430705695912     
 Born           1   1.9569944037399849E-002
 Born           2   2.8454521414035191E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0778788082941224     
 Born           1   1.9569944037416482E-002
 Born           2   2.8454521402787369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393994637007884     
 Born           1   2.0269393279873399E-002
 Born           2   3.0369693531754561E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0787425372340893     
 Born           1   1.9569944037392886E-002
 Born           2   2.8454521414608270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0786677364879926     
 Born           1   1.9569944037403794E-002
 Born           2   2.8454521408658304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0787425342202575     
 Born           1   2.0269393279850934E-002
 Born           2   3.0369693542294236E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5394178713012225     
 Born           1   1.9569944037401771E-002
 Born           2   2.8454521437154325E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0778788082934083     
 Born           1   1.9569944037398253E-002
 Born           2   2.8454521420610413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393430705698563     
 Born           1   1.9569944037405633E-002
 Born           2   2.8454521421685264E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393994637007520     
 Born           1   2.0269393279875550E-002
 Born           2   3.0369693548392910E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.1412413751366     
 Born           1   1.5837875577286019E-002
 Born           2   1.8152292880098722E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7209487311824976     
 Born           1   2.0269393279837573E-002
 Born           2   3.0369693552949331E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5394178713012683     
 Born           1   1.9569944037412169E-002
 Born           2   2.8454521411719382E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5393430705695912     
 Born           1   1.9569944037399849E-002
 Born           2   2.8454521414035191E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0778788082941224     
 Born           1   1.9569944037416482E-002
 Born           2   2.8454521402787369E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5393994637007884     
 Born           1   2.0269393279873399E-002
 Born           2   3.0369693531754561E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0787425372340893     
 Born           1   1.9569944037392886E-002
 Born           2   2.8454521414608270E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0786677364879926     
 Born           1   1.9569944037403794E-002
 Born           2   2.8454521408658304E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0787425342202575     
 Born           1   2.0269393279850934E-002
 Born           2   3.0369693542294236E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5394178713012225     
 Born           1   1.9569944037401771E-002
 Born           2   2.8454521437154325E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0778788082934083     
 Born           1   1.9569944037398253E-002
 Born           2   2.8454521420610413E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5393430705698563     
 Born           1   1.9569944037405633E-002
 Born           2   2.8454521421685264E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5393994637007520     
 Born           1   2.0269393279875550E-002
 Born           2   3.0369693548392910E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.691579852403223     
 Born           1   1.6045067929806311E-002
 Born           2   1.8503715880495365E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4604821385703639     
 Born           1   2.0535955585220353E-002
 Born           2   3.0976662461784101E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4966895070289854     
 Born           1   1.9826079551863416E-002
 Born           2   2.9020168298644694E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4966145816277265     
 Born           1   1.9826079551866407E-002
 Born           2   2.9020168282357545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9924365939231254     
 Born           1   1.9826079551881291E-002
 Born           2   2.9020168282400879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4966729947948756     
 Born           1   2.0535955585202711E-002
 Born           2   3.0976662483430232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9932875791688573     
 Born           1   1.9826079551860682E-002
 Born           2   2.9020168286244403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9932126537534804     
 Born           1   1.9826079551838675E-002
 Born           2   2.9020168299979195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9932875763739215     
 Born           1   2.0535955585235962E-002
 Born           2   3.0976662462691904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4966895070289432     
 Born           1   1.9826079551888375E-002
 Born           2   2.9020168271570719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9924365939224211     
 Born           1   1.9826079551872672E-002
 Born           2   2.9020168279746972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4966145816279810     
 Born           1   1.9826079551869026E-002
 Born           2   2.9020168295301912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4966729947948383     
 Born           1   2.0535955585196594E-002
 Born           2   3.0976662475612849E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.5514946604915     
 Born           1   1.6045067929806311E-002
 Born           2   1.8503715880495365E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8359001133259518     
 Born           1   2.0535955585220353E-002
 Born           2   3.0976662461784101E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4966895070289854     
 Born           1   1.9826079551863416E-002
 Born           2   2.9020168298644694E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4966145816277265     
 Born           1   1.9826079551866407E-002
 Born           2   2.9020168282357545E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9924365939231254     
 Born           1   1.9826079551881291E-002
 Born           2   2.9020168282400879E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4966729947948756     
 Born           1   2.0535955585202711E-002
 Born           2   3.0976662483430232E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9932875791688573     
 Born           1   1.9826079551860682E-002
 Born           2   2.9020168286244403E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9932126537534804     
 Born           1   1.9826079551838675E-002
 Born           2   2.9020168299979195E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9932875763739215     
 Born           1   2.0535955585235962E-002
 Born           2   3.0976662462691904E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4966895070289432     
 Born           1   1.9826079551888375E-002
 Born           2   2.9020168271570719E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9924365939224211     
 Born           1   1.9826079551872672E-002
 Born           2   2.9020168279746972E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4966145816279810     
 Born           1   1.9826079551869026E-002
 Born           2   2.9020168295301912E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4966729947948383     
 Born           1   2.0535955585196594E-002
 Born           2   3.0976662475612849E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.999562016705646     
 Born           1   1.6297229839964865E-002
 Born           2   1.8924398839660446E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6023712499711271     
 Born           1   2.0860097657698116E-002
 Born           2   3.1702103377897411E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4857776661073263     
 Born           1   2.0137620371220678E-002
 Born           2   2.9696338356861567E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4513359389298066     
 Born           1   2.0137620371196950E-002
 Born           2   2.9696338364798411E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9767679292761962     
 Born           1   2.0137620371218686E-002
 Born           2   2.9696338357082215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4909902868886125     
 Born           1   2.0860097657696506E-002
 Born           2   3.1702103379461718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9027323914573850     
 Born           1   2.0137620371198105E-002
 Born           2   2.9696338343607619E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9767679292718618     
 Born           1   2.0137620371219765E-002
 Born           2   2.9696338338815191E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9027323888914109     
 Born           1   2.0860097657710290E-002
 Born           2   3.1702103357392065E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4857776661077047     
 Born           1   2.0137620371222121E-002
 Born           2   2.9696338355042343E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9767679292754359     
 Born           1   2.0137620371183627E-002
 Born           2   2.9696338357478559E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4513359389300478     
 Born           1   2.0137620371213229E-002
 Born           2   2.9696338350389290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4909902868886649     
 Born           1   2.0860097657681268E-002
 Born           2   3.1702103383832503E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.5274907034022     
 Born           1   1.6297229839964865E-002
 Born           2   1.8924398839660446E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9729448364565396     
 Born           1   2.0860097657698116E-002
 Born           2   3.1702103377897411E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4857776661073263     
 Born           1   2.0137620371220678E-002
 Born           2   2.9696338356861567E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4513359389298066     
 Born           1   2.0137620371196950E-002
 Born           2   2.9696338364798411E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9767679292761962     
 Born           1   2.0137620371218686E-002
 Born           2   2.9696338357082215E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4909902868886125     
 Born           1   2.0860097657696506E-002
 Born           2   3.1702103379461718E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9027323914573850     
 Born           1   2.0137620371198105E-002
 Born           2   2.9696338343607619E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9767679292718618     
 Born           1   2.0137620371219765E-002
 Born           2   2.9696338338815191E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9027323888914109     
 Born           1   2.0860097657710290E-002
 Born           2   3.1702103357392065E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4857776661077047     
 Born           1   2.0137620371222121E-002
 Born           2   2.9696338355042343E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9767679292754359     
 Born           1   2.0137620371183627E-002
 Born           2   2.9696338357478559E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4513359389300478     
 Born           1   2.0137620371213229E-002
 Born           2   2.9696338350389290E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4909902868886649     
 Born           1   2.0860097657681268E-002
 Born           2   3.1702103383832503E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   20.081517785691641     
 Born           1   1.6601211739821549E-002
 Born           2   1.9423978837109349E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7692486698862391     
 Born           1   2.1250576868416499E-002
 Born           2   3.2562330829257887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4997428296205952     
 Born           1   2.0513003700061243E-002
 Born           2   3.0498267902832932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4040747942448055     
 Born           1   2.0513003700043851E-002
 Born           2   3.0498267903969118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0047999998855355     
 Born           1   2.0513003700092302E-002
 Born           2   3.0498267871937971E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5050571972569320     
 Born           1   2.1250576868387730E-002
 Born           2   3.2562330858442000E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8082122372698439     
 Born           1   2.0513003700059571E-002
 Born           2   3.0498267898440643E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0047999998811470     
 Born           1   2.0513003700061375E-002
 Born           2   3.0498267884111447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8082122349390373     
 Born           1   2.1250576868412464E-002
 Born           2   3.2562330825021990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4997428296209732     
 Born           1   2.0513003700086452E-002
 Born           2   3.0498267881912255E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0047999998847716     
 Born           1   2.0513003700072894E-002
 Born           2   3.0498267879677931E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4040747942450400     
 Born           1   2.0513003700070091E-002
 Born           2   3.0498267898732913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5050571972569866     
 Born           1   2.1250576868400296E-002
 Born           2   3.2562330855468671E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.39075047172685     
 Born           1   1.6601211739821549E-002
 Born           2   1.9423978837109349E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1340516086675079     
 Born           1   2.1250576868416499E-002
 Born           2   3.2562330829257887E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4997428296205952     
 Born           1   2.0513003700061243E-002
 Born           2   3.0498267902832932E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4040747942448055     
 Born           1   2.0513003700043851E-002
 Born           2   3.0498267903969118E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0047999998855355     
 Born           1   2.0513003700092302E-002
 Born           2   3.0498267871937971E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5050571972569320     
 Born           1   2.1250576868387730E-002
 Born           2   3.2562330858442000E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8082122372698439     
 Born           1   2.0513003700059571E-002
 Born           2   3.0498267898440643E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0047999998811470     
 Born           1   2.0513003700061375E-002
 Born           2   3.0498267884111447E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8082122349390373     
 Born           1   2.1250576868412464E-002
 Born           2   3.2562330825021990E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4997428296209732     
 Born           1   2.0513003700086452E-002
 Born           2   3.0498267881912255E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0047999998847716     
 Born           1   2.0513003700072894E-002
 Born           2   3.0498267879677931E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4040747942450400     
 Born           1   2.0513003700070091E-002
 Born           2   3.0498267898732913E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5050571972569866     
 Born           1   2.1250576868400296E-002
 Born           2   3.2562330855468671E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   21.037564629659549     
 Born           1   1.6964327922213751E-002
 Born           2   2.0013027270181789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9623477982194775     
 Born           1   2.1716785894635431E-002
 Born           2   3.3575319562127360E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5184768846018151     
 Born           1   2.0961275977333937E-002
 Born           2   3.1442737436785235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3552268663771190     
 Born           1   2.0961275977313940E-002
 Born           2   3.1442737444603709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0423891411652511     
 Born           1   2.0961275977328518E-002
 Born           2   3.1442737432430727E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5239122876634559     
 Born           1   2.1716785894627680E-002
 Born           2   3.3575319583262993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7105185138620849     
 Born           1   2.0961275977313985E-002
 Born           2   3.1442737429486813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0423891411608031     
 Born           1   2.0961275977309460E-002
 Born           2   3.1442737451401121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7105185117691031     
 Born           1   2.1716785894630188E-002
 Born           2   3.3575319571245757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5184768846021952     
 Born           1   2.0961275977319192E-002
 Born           2   3.1442737438402187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0423891411644748     
 Born           1   2.0961275977312156E-002
 Born           2   3.1442737445937291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3552268663773379     
 Born           1   2.0961275977322492E-002
 Born           2   3.1442737436552579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5239122876635074     
 Born           1   2.1716785894636232E-002
 Born           2   3.3575319571535368E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.44180188899702     
 Born           1   1.6964327922213751E-002
 Born           2   2.0013027270181789E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3201358673138630     
 Born           1   2.1716785894635431E-002
 Born           2   3.3575319562127360E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5184768846018151     
 Born           1   2.0961275977333937E-002
 Born           2   3.1442737436785235E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3552268663771190     
 Born           1   2.0961275977313940E-002
 Born           2   3.1442737444603709E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0423891411652511     
 Born           1   2.0961275977328518E-002
 Born           2   3.1442737432430727E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5239122876634559     
 Born           1   2.1716785894627680E-002
 Born           2   3.3575319583262993E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7105185138620849     
 Born           1   2.0961275977313985E-002
 Born           2   3.1442737429486813E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0423891411608031     
 Born           1   2.0961275977309460E-002
 Born           2   3.1442737451401121E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7105185117691031     
 Born           1   2.1716785894630188E-002
 Born           2   3.3575319571245757E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5184768846021952     
 Born           1   2.0961275977319192E-002
 Born           2   3.1442737438402187E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0423891411644748     
 Born           1   2.0961275977312156E-002
 Born           2   3.1442737445937291E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3552268663773379     
 Born           1   2.0961275977322492E-002
 Born           2   3.1442737436552579E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5239122876635074     
 Born           1   2.1716785894636232E-002
 Born           2   3.3575319571535368E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   22.012491015957245     
 Born           1   1.7393931539608491E-002
 Born           2   2.0702547812599769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1806728452149970     
 Born           1   2.2268217757992433E-002
 Born           2   3.4759920037637801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5426811619084084     
 Born           1   2.1491576257942381E-002
 Born           2   3.2547336492865193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3048914517716996     
 Born           1   2.1491576257929825E-002
 Born           2   3.2547336496337608E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0909403492652023     
 Born           1   2.1491576257933010E-002
 Born           2   3.2547336503343201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5482592236273511     
 Born           1   2.2268217757957870E-002
 Born           2   3.4759920031249709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6098497714283218     
 Born           1   2.1491576257929249E-002
 Born           2   3.2547336504313406E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0909403492606824     
 Born           1   2.1491576257934832E-002
 Born           2   3.2547336508859093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6098497695727660     
 Born           1   2.2268217757989057E-002
 Born           2   3.4759920017651225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5426811619087952     
 Born           1   2.1491576257950409E-002
 Born           2   3.2547336492834070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0909403492644190     
 Born           1   2.1491576257928535E-002
 Born           2   3.2547336507962268E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3048914517719075     
 Born           1   2.1491576257948886E-002
 Born           2   3.2547336487341698E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5482592236274049     
 Born           1   2.2268217757960514E-002
 Born           2   3.4759920043620842E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.93501923324220     
 Born           1   1.7393931539608491E-002
 Born           2   2.0702547812599769E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5297194004494443     
 Born           1   2.2268217757992433E-002
 Born           2   3.4759920037637801E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5426811619084084     
 Born           1   2.1491576257942381E-002
 Born           2   3.2547336492865193E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3048914517716996     
 Born           1   2.1491576257929825E-002
 Born           2   3.2547336496337608E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0909403492652023     
 Born           1   2.1491576257933010E-002
 Born           2   3.2547336503343201E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5482592236273511     
 Born           1   2.2268217757957870E-002
 Born           2   3.4759920031249709E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6098497714283218     
 Born           1   2.1491576257929249E-002
 Born           2   3.2547336504313406E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0909403492606824     
 Born           1   2.1491576257934832E-002
 Born           2   3.2547336508859093E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6098497695727660     
 Born           1   2.2268217757989057E-002
 Born           2   3.4759920017651225E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5426811619087952     
 Born           1   2.1491576257950409E-002
 Born           2   3.2547336492834070E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0909403492644190     
 Born           1   2.1491576257928535E-002
 Born           2   3.2547336507962268E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3048914517719075     
 Born           1   2.1491576257948886E-002
 Born           2   3.2547336487341698E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5482592236274049     
 Born           1   2.2268217757960514E-002
 Born           2   3.4759920043620842E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.181846128564310     
 Born           1   1.7896568378843857E-002
 Born           2   2.1502962603038063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4188347868366931     
 Born           1   2.2913459190513227E-002
 Born           2   3.6134253143422507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5728881457236406     
 Born           1   2.2112164890424932E-002
 Born           2   3.3828960674996180E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2527124261039790     
 Born           1   2.2112164890411561E-002
 Born           2   3.3828960668340269E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1515206755744671     
 Born           1   2.2112164890409968E-002
 Born           2   3.3828960693560648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5786325726453718     
 Born           1   2.2913459190528781E-002
 Born           2   3.6134253115877118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5054937117516385     
 Born           1   2.2112164890407380E-002
 Born           2   3.3828960674718739E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1515206755698539     
 Born           1   2.2112164890448472E-002
 Born           2   3.3828960666705638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5054937101305077     
 Born           1   2.2913459190514122E-002
 Born           2   3.6134253133018036E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5728881457240300     
 Born           1   2.2112164890421910E-002
 Born           2   3.3828960684585440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1515206755736704     
 Born           1   2.2112164890394019E-002
 Born           2   3.3828960683759352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2527124261041753     
 Born           1   2.2112164890421233E-002
 Born           2   3.3828960679097201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5786325726454256     
 Born           1   2.2913459190509713E-002
 Born           2   3.6134253128157415E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.04312884180206     
 Born           1   1.7896568378843857E-002
 Born           2   2.1502962603038063E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7567207419187136     
 Born           1   2.2913459190513227E-002
 Born           2   3.6134253143422507E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5728881457236406     
 Born           1   2.2112164890424932E-002
 Born           2   3.3828960674996180E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2527124261039790     
 Born           1   2.2112164890411561E-002
 Born           2   3.3828960668340269E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1515206755744671     
 Born           1   2.2112164890409968E-002
 Born           2   3.3828960693560648E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5786325726453718     
 Born           1   2.2913459190528781E-002
 Born           2   3.6134253115877118E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5054937117516385     
 Born           1   2.2112164890407380E-002
 Born           2   3.3828960674718739E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1515206755698539     
 Born           1   2.2112164890448472E-002
 Born           2   3.3828960666705638E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5054937101305077     
 Born           1   2.2913459190514122E-002
 Born           2   3.6134253133018036E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5728881457240300     
 Born           1   2.2112164890421910E-002
 Born           2   3.3828960684585440E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1515206755736704     
 Born           1   2.2112164890394019E-002
 Born           2   3.3828960683759352E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2527124261041753     
 Born           1   2.2112164890421233E-002
 Born           2   3.3828960679097201E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5786325726454256     
 Born           1   2.2913459190509713E-002
 Born           2   3.6134253128157415E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.700752656797121     
 Born           1   1.8476515166604930E-002
 Born           2   2.2422253024618381E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6639766068192658     
 Born           1   2.3658423430861809E-002
 Born           2   3.7712745547568262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6092866539299329     
 Born           1   2.2828719219940796E-002
 Born           2   3.5301038899833644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2652960523294654     
 Born           1   2.2828719219937319E-002
 Born           2   3.5301038902176585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2245091327281257     
 Born           1   2.2828719219931841E-002
 Born           2   3.5301038904903949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6152225298368403     
 Born           1   2.3658423430872055E-002
 Born           2   3.7712745543551063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5256038976145261     
 Born           1   2.2828719219914868E-002
 Born           2   3.5301038921357585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2245091327234068     
 Born           1   2.2828719219921086E-002
 Born           2   3.5301038898195408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5256878592834813     
 Born           1   2.3658423430884055E-002
 Born           2   3.7712745549889614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6092866539303263     
 Born           1   2.2828719219932379E-002
 Born           2   3.5301038911029807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2245091327273085     
 Born           1   2.2828719219909220E-002
 Born           2   3.5301038903290094E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2652960523286461     
 Born           1   2.2828719219944157E-002
 Born           2   3.5301038894171690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6152225298368941     
 Born           1   2.3658423430851238E-002
 Born           2   3.7712745541276312E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.80729315512917     
 Born           1   1.8476515166604930E-002
 Born           2   2.2422253024618381E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9873741673766370     
 Born           1   2.3658423430861809E-002
 Born           2   3.7712745547568262E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6092866539299329     
 Born           1   2.2828719219940796E-002
 Born           2   3.5301038899833644E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2652960523294654     
 Born           1   2.2828719219937319E-002
 Born           2   3.5301038902176585E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2245091327281257     
 Born           1   2.2828719219931841E-002
 Born           2   3.5301038904903949E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6152225298368403     
 Born           1   2.3658423430872055E-002
 Born           2   3.7712745543551063E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5256038976145261     
 Born           1   2.2828719219914868E-002
 Born           2   3.5301038921357585E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2245091327234068     
 Born           1   2.2828719219921086E-002
 Born           2   3.5301038898195408E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5256878592834813     
 Born           1   2.3658423430884055E-002
 Born           2   3.7712745549889614E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6092866539303263     
 Born           1   2.2828719219932379E-002
 Born           2   3.5301038911029807E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2245091327273085     
 Born           1   2.2828719219909220E-002
 Born           2   3.5301038903290094E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2652960523286461     
 Born           1   2.2828719219944157E-002
 Born           2   3.5301038894171690E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6152225298368941     
 Born           1   2.3658423430851238E-002
 Born           2   3.7712745541276312E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.605368250103712     
 Born           1   1.9133382053489668E-002
 Born           2   2.3462862579677444E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8927281874502579     
 Born           1   2.4503445624752956E-002
 Born           2   3.9501073820491949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6514535469687881     
 Born           1   2.3641533546452143E-002
 Born           2   3.6968807764500933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3020104364947591     
 Born           1   2.3641533546454010E-002
 Born           2   3.6968807761013312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3090593686973353     
 Born           1   2.3641533546457420E-002
 Born           2   3.6968807758503093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6576058831797669     
 Born           1   2.4503445624763111E-002
 Born           2   3.9501073808396786E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5988524144319598     
 Born           1   2.3641533546443005E-002
 Born           2   3.6968807766758568E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3090593686924992     
 Born           1   2.3641533546439105E-002
 Born           2   3.6968807759198724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5989399025567668     
 Born           1   2.4503445624775525E-002
 Born           2   3.9501073804524036E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6514535469691967     
 Born           1   2.3641533546455835E-002
 Born           2   3.6968807760922328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3090593686965031     
 Born           1   2.3641533546431084E-002
 Born           2   3.6968807769539770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3020104364939069     
 Born           1   2.3641533546455498E-002
 Born           2   3.6968807760987569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6576058831798228     
 Born           1   2.4503445624764090E-002
 Born           2   3.9501073807983800E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.06866493959228     
 Born           1   1.9133382053489668E-002
 Born           2   2.3462862579677444E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1972977818888255     
 Born           1   2.4503445624752956E-002
 Born           2   3.9501073820491949E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6514535469687881     
 Born           1   2.3641533546452143E-002
 Born           2   3.6968807764500933E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3020104364947591     
 Born           1   2.3641533546454010E-002
 Born           2   3.6968807761013312E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3090593686973353     
 Born           1   2.3641533546457420E-002
 Born           2   3.6968807758503093E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6576058831797669     
 Born           1   2.4503445624763111E-002
 Born           2   3.9501073808396786E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5988524144319598     
 Born           1   2.3641533546443005E-002
 Born           2   3.6968807766758568E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3090593686924992     
 Born           1   2.3641533546439105E-002
 Born           2   3.6968807759198724E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5989399025567668     
 Born           1   2.4503445624775525E-002
 Born           2   3.9501073804524036E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6514535469691967     
 Born           1   2.3641533546455835E-002
 Born           2   3.6968807760922328E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3090593686965031     
 Born           1   2.3641533546431084E-002
 Born           2   3.6968807769539770E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3020104364939069     
 Born           1   2.3641533546455498E-002
 Born           2   3.6968807760987569E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6576058831798228     
 Born           1   2.4503445624764090E-002
 Born           2   3.9501073807983800E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   31.952570227284152     
 Born           1   1.9858488529410436E-002
 Born           2   2.4616640421576843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1115642345897232     
 Born           1   2.5438875769389163E-002
 Born           2   4.1488236916251692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6979730556634363     
 Born           1   2.4541272312293128E-002
 Born           2   3.8821905440124014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3425146338655138     
 Born           1   2.4541272312271534E-002
 Born           2   3.8821905437473952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4023371991680662     
 Born           1   2.4541272312293850E-002
 Born           2   3.8821905441478453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7043642180582386     
 Born           1   2.5438875769362712E-002
 Born           2   4.1488236924742940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6796620531339421     
 Born           1   2.4541272312290471E-002
 Born           2   3.8821905419626751E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4023371991630933     
 Born           1   2.4541272312283154E-002
 Born           2   3.8821905439965049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6797534344126230     
 Born           1   2.5438875769366851E-002
 Born           2   4.1488236930461077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6979730556638510     
 Born           1   2.4541272312306423E-002
 Born           2   3.8821905425712812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4023371991672100     
 Born           1   2.4541272312276072E-002
 Born           2   3.8821905444031160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3425146338646208     
 Born           1   2.4541272312295963E-002
 Born           2   3.8821905432146169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7043642180582972     
 Born           1   2.5438875769376968E-002
 Born           2   4.1488236909084093E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.38135587852901     
 Born           1   1.9858488529410436E-002
 Born           2   2.4616640421576843E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3517778362270150     
 Born           1   2.5438875769389163E-002
 Born           2   4.1488236916251692E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6979730556634363     
 Born           1   2.4541272312293128E-002
 Born           2   3.8821905440124014E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3425146338655138     
 Born           1   2.4541272312271534E-002
 Born           2   3.8821905437473952E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4023371991680662     
 Born           1   2.4541272312293850E-002
 Born           2   3.8821905441478453E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7043642180582386     
 Born           1   2.5438875769362712E-002
 Born           2   4.1488236924742940E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6796620531339421     
 Born           1   2.4541272312290471E-002
 Born           2   3.8821905419626751E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4023371991630933     
 Born           1   2.4541272312283154E-002
 Born           2   3.8821905439965049E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6797534344126230     
 Born           1   2.5438875769366851E-002
 Born           2   4.1488236930461077E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6979730556638510     
 Born           1   2.4541272312306423E-002
 Born           2   3.8821905425712812E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4023371991672100     
 Born           1   2.4541272312276072E-002
 Born           2   3.8821905444031160E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3425146338646208     
 Born           1   2.4541272312295963E-002
 Born           2   3.8821905432146169E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7043642180582972     
 Born           1   2.5438875769376968E-002
 Born           2   4.1488236909084093E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.247015529579279     
 Born           1   2.0630020027497187E-002
 Born           2   2.5858136128989400E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7638601355655155     
 Born           1   2.6439139037510422E-002
 Born           2   4.3635462356094096E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7459652738829288     
 Born           1   2.5503248791533532E-002
 Born           2   4.0824013394308111E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3843082524984287     
 Born           1   2.5503248791516598E-002
 Born           2   4.0824013390436106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4985760859999875     
 Born           1   2.5503248791534625E-002
 Born           2   4.0824013391170755E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7526109030187329     
 Born           1   2.6439139037520924E-002
 Born           2   4.3635462344986221E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7630377446649543     
 Born           1   2.5503248791517386E-002
 Born           2   4.0824013387987334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4985760859948813     
 Born           1   2.5503248791517115E-002
 Born           2   4.0824013393688422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7631332900116838     
 Born           1   2.6439139037506536E-002
 Born           2   4.3635462360921229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7459652738833520     
 Born           1   2.5503248791526399E-002
 Born           2   4.0824013385280691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4985760859991100     
 Born           1   2.5503248791521767E-002
 Born           2   4.0824013384388589E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3843082524974952     
 Born           1   2.5503248791536585E-002
 Born           2   4.0824013390575230E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7526109030187871     
 Born           1   2.6439139037502321E-002
 Born           2   4.3635462353957574E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.92282968594600     
 Born           1   2.0630020027497187E-002
 Born           2   2.5858136128989400E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.7638601355655155     
 Born           1   2.6439139037510422E-002
 Born           2   4.3635462356094096E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7459652738829288     
 Born           1   2.5503248791533532E-002
 Born           2   4.0824013394308111E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3843082524984287     
 Born           1   2.5503248791516598E-002
 Born           2   4.0824013390436106E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4985760859999875     
 Born           1   2.5503248791534625E-002
 Born           2   4.0824013391170755E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7526109030187329     
 Born           1   2.6439139037520924E-002
 Born           2   4.3635462344986221E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7630377446649543     
 Born           1   2.5503248791517386E-002
 Born           2   4.0824013387987334E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4985760859948813     
 Born           1   2.5503248791517115E-002
 Born           2   4.0824013393688422E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7631332900116838     
 Born           1   2.6439139037506536E-002
 Born           2   4.3635462360921229E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7459652738833520     
 Born           1   2.5503248791526399E-002
 Born           2   4.0824013385280691E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4985760859991100     
 Born           1   2.5503248791521767E-002
 Born           2   4.0824013384388589E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3843082524974952     
 Born           1   2.5503248791536585E-002
 Born           2   4.0824013390575230E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7526109030187871     
 Born           1   2.6439139037502321E-002
 Born           2   4.3635462353957574E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.175442228614649     
 Born           1   2.1407876771697386E-002
 Born           2   2.7136903403906285E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4739367151048208     
 Born           1   2.7456275196646431E-002
 Born           2   4.5863390315618982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7906482957671099     
 Born           1   2.6481206120565391E-002
 Born           2   4.2900898407346529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4232384271657255     
 Born           1   2.6481206120545876E-002
 Born           2   4.2900898413598432E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5881997840042539     
 Born           1   2.6481206120569738E-002
 Born           2   4.2900898402807584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7975515992351467     
 Born           1   2.7456275196632202E-002
 Born           2   4.5863390339030485E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8406842716997245     
 Born           1   2.6481206120550216E-002
 Born           2   4.2900898394112717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5881997839990083     
 Born           1   2.6481206120548311E-002
 Born           2   4.2900898401725612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8407840698853377     
 Born           1   2.7456275196643988E-002
 Born           2   4.5863390315656773E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7906482957675429     
 Born           1   2.6481206120567438E-002
 Born           2   4.2900898398337785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5881997840033586     
 Born           1   2.6481206120547045E-002
 Born           2   4.2900898391523771E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4232384271647462     
 Born           1   2.6481206120564336E-002
 Born           2   4.2900898410263534E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7975515992352071     
 Born           1   2.7456275196617971E-002
 Born           2   4.5863390343733551E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.45076587220649     
 Born           1   2.1407876771697386E-002
 Born           2   2.7136903403906285E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.4739367151048208     
 Born           1   2.7456275196646431E-002
 Born           2   4.5863390315618982E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7906482957671099     
 Born           1   2.6481206120565391E-002
 Born           2   4.2900898407346529E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4232384271657255     
 Born           1   2.6481206120545876E-002
 Born           2   4.2900898413598432E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5881997840042539     
 Born           1   2.6481206120569738E-002
 Born           2   4.2900898402807584E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7975515992351467     
 Born           1   2.7456275196632202E-002
 Born           2   4.5863390339030485E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8406842716997245     
 Born           1   2.6481206120550216E-002
 Born           2   4.2900898394112717E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5881997839990083     
 Born           1   2.6481206120548311E-002
 Born           2   4.2900898401725612E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8407840698853377     
 Born           1   2.7456275196643988E-002
 Born           2   4.5863390315656773E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7906482957675429     
 Born           1   2.6481206120567438E-002
 Born           2   4.2900898398337785E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5881997840033586     
 Born           1   2.6481206120547045E-002
 Born           2   4.2900898391523771E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4232384271647462     
 Born           1   2.6481206120564336E-002
 Born           2   4.2900898410263534E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7975515992352071     
 Born           1   2.7456275196617971E-002
 Born           2   4.5863390343733551E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.237631268397728     
 Born           1   2.2130889166181444E-002
 Born           2   2.8372298162914608E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2005614435721608     
 Born           1   2.8416039982639200E-002
 Born           2   4.8042695526072580E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8252376491894693     
 Born           1   2.7403573324951840E-002
 Born           2   4.4931678934229150E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4534118660066051     
 Born           1   2.7403573324920841E-002
 Born           2   4.4931678942689545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6576202495686658     
 Born           1   2.7403573324955684E-002
 Born           2   4.4931678938928658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8323827355195190     
 Born           1   2.8416039982639630E-002
 Born           2   4.8042695519186466E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9008311451519360     
 Born           1   2.7403573324932640E-002
 Born           2   4.4931678937694470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6576202495633012     
 Born           1   2.7403573324920300E-002
 Born           2   4.4931678938886354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9009350000282907     
 Born           1   2.8416039982638874E-002
 Born           2   4.8042695526560491E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8252376491899103     
 Born           1   2.7403573324951972E-002
 Born           2   4.4931678932789194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6576202495677546     
 Born           1   2.7403573324931839E-002
 Born           2   4.4931678934857615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4534118660055881     
 Born           1   2.7403573324952260E-002
 Born           2   4.4931678927321651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8323827355195821     
 Born           1   2.8416039982617092E-002
 Born           2   4.8042695537682433E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.39469544480880     
 Born           1   2.2130889166181444E-002
 Born           2   2.8372298162914608E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.2005614435721608     
 Born           1   2.8416039982639200E-002
 Born           2   4.8042695526072580E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8252376491894693     
 Born           1   2.7403573324951840E-002
 Born           2   4.4931678934229150E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4534118660066051     
 Born           1   2.7403573324920841E-002
 Born           2   4.4931678942689545E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6576202495686658     
 Born           1   2.7403573324955684E-002
 Born           2   4.4931678938928658E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8323827355195190     
 Born           1   2.8416039982639630E-002
 Born           2   4.8042695519186466E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9008311451519360     
 Born           1   2.7403573324932640E-002
 Born           2   4.4931678937694470E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6576202495633012     
 Born           1   2.7403573324920300E-002
 Born           2   4.4931678938886354E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9009350000282907     
 Born           1   2.8416039982638874E-002
 Born           2   4.8042695526560491E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8252376491899103     
 Born           1   2.7403573324951972E-002
 Born           2   4.4931678932789194E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6576202495677546     
 Born           1   2.7403573324931839E-002
 Born           2   4.4931678934857615E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4534118660055881     
 Born           1   2.7403573324952260E-002
 Born           2   4.4931678927321651E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8323827355195821     
 Born           1   2.8416039982617092E-002
 Born           2   4.8042695537682433E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   58.653186413683258     
 Born           1   2.2721104369837129E-002
 Born           2   2.9457215366083382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8782471934372822     
 Born           1   2.9222153990124490E-002
 Born           2   4.9998223140930841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8416615142714576     
 Born           1   2.8177578743537799E-002
 Born           2   4.6752729176454076E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4678153434503622     
 Born           1   2.8177578743522502E-002
 Born           2   4.6752729183925659E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6906692115033977     
 Born           1   2.8177578743542733E-002
 Born           2   4.6752729182253433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8490078604526712     
 Born           1   2.9222153990122245E-002
 Born           2   4.9998223146808125E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9294725966960433     
 Born           1   2.8177578743510935E-002
 Born           2   4.6752729204357537E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6906692114979425     
 Born           1   2.8177578743521038E-002
 Born           2   4.6752729170253016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9295799386321839     
 Born           1   2.9222153990102823E-002
 Born           2   4.9998223153782086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8416615142719017     
 Born           1   2.8177578743542913E-002
 Born           2   4.6752729193979737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6906692115024784     
 Born           1   2.8177578743510696E-002
 Born           2   4.6752729192209763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4678153434493040     
 Born           1   2.8177578743536717E-002
 Born           2   4.6752729174666356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8490078604527294     
 Born           1   2.9222153990105509E-002
 Born           2   4.9998223148373374E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   852.18219492295259     
 Born           1   2.2721104369837129E-002
 Born           2   2.9457215366083382E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.8782471934372822     
 Born           1   2.9222153990124490E-002
 Born           2   4.9998223140930841E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8416615142714576     
 Born           1   2.8177578743537799E-002
 Born           2   4.6752729176454076E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4678153434503622     
 Born           1   2.8177578743522502E-002
 Born           2   4.6752729183925659E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6906692115033977     
 Born           1   2.8177578743542733E-002
 Born           2   4.6752729182253433E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8490078604526712     
 Born           1   2.9222153990122245E-002
 Born           2   4.9998223146808125E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9294725966960433     
 Born           1   2.8177578743510935E-002
 Born           2   4.6752729204357537E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6906692114979425     
 Born           1   2.8177578743521038E-002
 Born           2   4.6752729170253016E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9295799386321839     
 Born           1   2.9222153990102823E-002
 Born           2   4.9998223153782086E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8416615142719017     
 Born           1   2.8177578743542913E-002
 Born           2   4.6752729193979737E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6906692115024784     
 Born           1   2.8177578743510696E-002
 Born           2   4.6752729192209763E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4678153434493040     
 Born           1   2.8177578743536717E-002
 Born           2   4.6752729174666356E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8490078604527294     
 Born           1   2.9222153990105509E-002
 Born           2   4.9998223148373374E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   63.439882444439249     
 Born           1   2.3099623088669762E-002
 Born           2   3.0277526511083008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4270145241018106     
 Born           1   2.9774399352030672E-002
 Born           2   5.1537988205723636E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8324743686186911     
 Born           1   2.8706708412153104E-002
 Born           2   4.8184812353790523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4599773393082214     
 Born           1   2.8706708412141894E-002
 Born           2   4.8184812350540397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6724301272139570     
 Born           1   2.8706708412166937E-002
 Born           2   4.8184812347653153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8399559531433329     
 Born           1   2.9774399352019854E-002
 Born           2   5.1537988209020776E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9136868874824362     
 Born           1   2.8706708412148164E-002
 Born           2   4.8184812347066735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6724301272084618     
 Born           1   2.8706708412148577E-002
 Born           2   4.8184812342906597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9137967522318711     
 Born           1   2.9774399352030197E-002
 Born           2   5.1537988203954232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8324743686191329     
 Born           1   2.8706708412173480E-002
 Born           2   4.8184812342997406E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6724301272130306     
 Born           1   2.8706708412145177E-002
 Born           2   4.8184812344770246E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4599773393071427     
 Born           1   2.8706708412166892E-002
 Born           2   4.8184812339524855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8399559531433911     
 Born           1   2.9774399352020878E-002
 Born           2   5.1537988206526088E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   822.82237000776615     
 Born           1   2.3099623088669762E-002
 Born           2   3.0277526511083008E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.4270145241018106     
 Born           1   2.9774399352030672E-002
 Born           2   5.1537988205723636E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8324743686186911     
 Born           1   2.8706708412153104E-002
 Born           2   4.8184812353790523E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4599773393082214     
 Born           1   2.8706708412141894E-002
 Born           2   4.8184812350540397E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6724301272139570     
 Born           1   2.8706708412166937E-002
 Born           2   4.8184812347653153E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8399559531433329     
 Born           1   2.9774399352019854E-002
 Born           2   5.1537988209020776E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9136868874824362     
 Born           1   2.8706708412148164E-002
 Born           2   4.8184812347066735E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6724301272084618     
 Born           1   2.8706708412148577E-002
 Born           2   4.8184812342906597E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9137967522318711     
 Born           1   2.9774399352030197E-002
 Born           2   5.1537988203954232E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8324743686191329     
 Born           1   2.8706708412173480E-002
 Born           2   4.8184812342997406E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6724301272130306     
 Born           1   2.8706708412145177E-002
 Born           2   4.8184812344770246E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4599773393071427     
 Born           1   2.8706708412166892E-002
 Born           2   4.8184812339524855E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8399559531433911     
 Born           1   2.9774399352020878E-002
 Born           2   5.1537988206526088E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   65.658129246540398     
 Born           1   2.3212470244117888E-002
 Born           2   3.0746592451153518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7768623046977083     
 Born           1   2.9999727132774757E-002
 Born           2   5.2507867004792372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7936639024636141     
 Born           1   2.8920690503977938E-002
 Born           2   4.9084192917103197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4264062992808744     
 Born           1   2.8920690503949156E-002
 Born           2   4.9084192918774529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5948599714894200     
 Born           1   2.8920690503962624E-002
 Born           2   4.9084192920399863E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8011962968416042     
 Born           1   2.9999727132781210E-002
 Born           2   5.2507867003554125E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8465061205461017     
 Born           1   2.8920690503945648E-002
 Born           2   4.9084192914346396E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5948599714839444     
 Born           1   2.8920690503949669E-002
 Born           2   4.9084192920835177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8466172470583517     
 Born           1   2.9999727132764404E-002
 Born           2   5.2507867007182598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7936639024640519     
 Born           1   2.8920690503978209E-002
 Born           2   4.9084192911889160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5948599714885008     
 Born           1   2.8920690503943230E-002
 Born           2   4.9084192926442284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4264062992797819     
 Born           1   2.8920690503969341E-002
 Born           2   4.9084192914510910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8011962968416633     
 Born           1   2.9999727132780100E-002
 Born           2   5.2507867005759670E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   787.55702200853068     
 Born           1   2.3212470244117888E-002
 Born           2   3.0746592451153518E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.7768623046977083     
 Born           1   2.9999727132774757E-002
 Born           2   5.2507867004792372E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7936639024636141     
 Born           1   2.8920690503977938E-002
 Born           2   4.9084192917103197E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4264062992808744     
 Born           1   2.8920690503949156E-002
 Born           2   4.9084192918774529E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5948599714894200     
 Born           1   2.8920690503962624E-002
 Born           2   4.9084192920399863E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8011962968416042     
 Born           1   2.9999727132781210E-002
 Born           2   5.2507867003554125E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8465061205461017     
 Born           1   2.8920690503945648E-002
 Born           2   4.9084192914346396E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5948599714839444     
 Born           1   2.8920690503949669E-002
 Born           2   4.9084192920835177E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8466172470583517     
 Born           1   2.9999727132764404E-002
 Born           2   5.2507867007182598E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7936639024640519     
 Born           1   2.8920690503978209E-002
 Born           2   4.9084192911889160E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5948599714885008     
 Born           1   2.8920690503943230E-002
 Born           2   4.9084192926442284E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4264062992797819     
 Born           1   2.8920690503969341E-002
 Born           2   4.9084192914510910E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8011962968416633     
 Born           1   2.9999727132780100E-002
 Born           2   5.2507867005759670E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   64.748499926552824     
 Born           1   2.3054563985546402E-002
 Born           2   3.0839893291196521E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8969932709152371     
 Born           1   2.9883078601301696E-002
 Born           2   5.2850237759555842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7269865454131268     
 Born           1   2.8805180366180346E-002
 Born           2   4.9397390256007260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3686204949801466     
 Born           1   2.8805180366150245E-002
 Born           2   4.9397390255828523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4614681302042785     
 Born           1   2.8805180366181439E-002
 Born           2   4.9397390252843389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7344818460893161     
 Born           1   2.9883078601272046E-002
 Born           2   5.2850237772046840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7309694220280232     
 Born           1   2.8805180366146304E-002
 Born           2   4.9397390261535526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4614681301988810     
 Born           1   2.8805180366161139E-002
 Born           2   4.9397390250469826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7310804710886138     
 Born           1   2.9883078601288839E-002
 Born           2   5.2850237761981507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7269865454135531     
 Born           1   2.8805180366166267E-002
 Born           2   4.9397390271474136E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4614681302033761     
 Born           1   2.8805180366158818E-002
 Born           2   4.9397390256700763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3686204949790541     
 Born           1   2.8805180366168949E-002
 Born           2   4.9397390257377461E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7344818460893716     
 Born           1   2.9883078601292318E-002
 Born           2   5.2850237760094636E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   748.16867444989157     
 Born           1   2.3054563985546402E-002
 Born           2   3.0839893291196521E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.8969932709152371     
 Born           1   2.9883078601301696E-002
 Born           2   5.2850237759555842E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7269865454131268     
 Born           1   2.8805180366180346E-002
 Born           2   4.9397390256007260E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3686204949801466     
 Born           1   2.8805180366150245E-002
 Born           2   4.9397390255828523E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4614681302042785     
 Born           1   2.8805180366181439E-002
 Born           2   4.9397390252843389E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7344818460893161     
 Born           1   2.9883078601272046E-002
 Born           2   5.2850237772046840E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7309694220280232     
 Born           1   2.8805180366146304E-002
 Born           2   4.9397390261535526E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4614681301988810     
 Born           1   2.8805180366161139E-002
 Born           2   4.9397390250469826E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7310804710886138     
 Born           1   2.9883078601288839E-002
 Born           2   5.2850237761981507E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7269865454135531     
 Born           1   2.8805180366166267E-002
 Born           2   4.9397390271474136E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4614681302033761     
 Born           1   2.8805180366158818E-002
 Born           2   4.9397390256700763E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3686204949790541     
 Born           1   2.8805180366168949E-002
 Born           2   4.9397390257377461E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7344818460893716     
 Born           1   2.9883078601292318E-002
 Born           2   5.2850237760094636E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   60.755270051450836     
 Born           1   2.2675767336453840E-002
 Born           2   3.0607552128386278E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8100615354308118     
 Born           1   2.9478182386364078E-002
 Born           2   5.2630546859197814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6401805986240205     
 Born           1   2.8412127536847718E-002
 Born           2   4.9185921790975856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2933350124054419     
 Born           1   2.8412127536830888E-002
 Born           2   4.9185921796011400E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2877453606407334     
 Born           1   2.8412127536845203E-002
 Born           2   4.9185921795112386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6475650552224024     
 Born           1   2.9478182386357833E-002
 Born           2   5.2630546858085693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5804947667327749     
 Born           1   2.8412127536830683E-002
 Born           2   4.9185921793382718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2877453606354559     
 Born           1   2.8412127536821603E-002
 Born           2   4.9185921790872722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5806045861826581     
 Born           1   2.9478182386362611E-002
 Born           2   5.2630546865264291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6401805986244287     
 Born           1   2.8412127536848582E-002
 Born           2   4.9185921789836462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2877453606398550     
 Born           1   2.8412127536829684E-002
 Born           2   4.9185921795098047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2933350124043539     
 Born           1   2.8412127536849748E-002
 Born           2   4.9185921792286318E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6475650552224503     
 Born           1   2.9478182386375167E-002
 Born           2   5.2630546858051026E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   707.62753944035512     
 Born           1   2.2675767336453840E-002
 Born           2   3.0607552128386278E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.8100615354308118     
 Born           1   2.9478182386364078E-002
 Born           2   5.2630546859197814E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6401805986240205     
 Born           1   2.8412127536847718E-002
 Born           2   4.9185921790975856E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2933350124054419     
 Born           1   2.8412127536830888E-002
 Born           2   4.9185921796011400E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2877453606407334     
 Born           1   2.8412127536845203E-002
 Born           2   4.9185921795112386E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6475650552224024     
 Born           1   2.9478182386357833E-002
 Born           2   5.2630546858085693E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5804947667327749     
 Born           1   2.8412127536830683E-002
 Born           2   4.9185921793382718E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2877453606354559     
 Born           1   2.8412127536821603E-002
 Born           2   4.9185921790872722E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5806045861826581     
 Born           1   2.9478182386362611E-002
 Born           2   5.2630546865264291E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6401805986244287     
 Born           1   2.8412127536848582E-002
 Born           2   4.9185921789836462E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2877453606398550     
 Born           1   2.8412127536829684E-002
 Born           2   4.9185921795098047E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2933350124043539     
 Born           1   2.8412127536849748E-002
 Born           2   4.9185921792286318E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6475650552224503     
 Born           1   2.9478182386375167E-002
 Born           2   5.2630546858051026E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.290810243868087     
 Born           1   2.2164164499661389E-002
 Born           2   3.0155794623251309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5807293679726655     
 Born           1   2.8890109963794739E-002
 Born           2   5.2013250455935611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5447259086724965     
 Born           1   2.7842925301536609E-002
 Born           2   4.8603743630920515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2105172924597252     
 Born           1   2.7842925301528598E-002
 Born           2   4.8603743636368949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0966786276539739     
 Born           1   2.7842925301539572E-002
 Born           2   4.8603743637304819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5519530409836237     
 Born           1   2.8890109963791960E-002
 Born           2   5.2013250434860476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4149939562345946     
 Born           1   2.7842925301526704E-002
 Born           2   4.8603743635996919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0966786276488536     
 Born           1   2.7842925301519512E-002
 Born           2   4.8603743633978324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4151017843778471     
 Born           1   2.8890109963793230E-002
 Born           2   5.2013250442761362E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5447259086729010     
 Born           1   2.7842925301546459E-002
 Born           2   4.8603743635109622E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0966786276531240     
 Born           1   2.7842925301527287E-002
 Born           2   4.8603743632791204E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2105172924586594     
 Born           1   2.7842925301537667E-002
 Born           2   4.8603743633207789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5519530409836739     
 Born           1   2.8890109963787138E-002
 Born           2   5.2013250452374339E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   669.23258248383831     
 Born           1   2.2164164499661389E-002
 Born           2   3.0155794623251309E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.5807293679726655     
 Born           1   2.8890109963794739E-002
 Born           2   5.2013250455935611E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5447259086724965     
 Born           1   2.7842925301536609E-002
 Born           2   4.8603743630920515E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2105172924597252     
 Born           1   2.7842925301528598E-002
 Born           2   4.8603743636368949E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0966786276539739     
 Born           1   2.7842925301539572E-002
 Born           2   4.8603743637304819E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5519530409836237     
 Born           1   2.8890109963791960E-002
 Born           2   5.2013250434860476E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4149939562345946     
 Born           1   2.7842925301526704E-002
 Born           2   4.8603743635996919E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0966786276488536     
 Born           1   2.7842925301519512E-002
 Born           2   4.8603743633978324E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4151017843778471     
 Born           1   2.8890109963793230E-002
 Born           2   5.2013250442761362E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5447259086729010     
 Born           1   2.7842925301546459E-002
 Born           2   4.8603743635109622E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0966786276531240     
 Born           1   2.7842925301527287E-002
 Born           2   4.8603743632791204E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2105172924586594     
 Born           1   2.7842925301537667E-002
 Born           2   4.8603743633207789E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5519530409836739     
 Born           1   2.8890109963787138E-002
 Born           2   5.2013250452374339E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.236108250436615     
 Born           1   2.1618308035201855E-002
 Born           2   2.9611081655021654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2926221144904879     
 Born           1   2.8241789253366654E-002
 Born           2   5.1205177182307781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4525952209464821     
 Born           1   2.7216120201704906E-002
 Born           2   4.7844290016036812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1305657109830749     
 Born           1   2.7216120201690643E-002
 Born           2   4.7844290022882850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9122452283154301     
 Born           1   2.7216120201703612E-002
 Born           2   4.7844290019281219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4596503539035068     
 Born           1   2.8241789253372059E-002
 Born           2   5.1205177171549589E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2552370178896810     
 Born           1   2.7216120201689488E-002
 Born           2   4.7844290029558514E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9122452283104545     
 Born           1   2.7216120201679156E-002
 Born           2   4.7844290025920832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2553425607177591     
 Born           1   2.8241789253360752E-002
 Born           2   5.1205177182108105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4525952209468742     
 Born           1   2.7216120201697645E-002
 Born           2   4.7844290023141439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9122452283146183     
 Born           1   2.7216120201685887E-002
 Born           2   4.7844290011657292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1305657109820375     
 Born           1   2.7216120201700104E-002
 Born           2   4.7844290019080696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4596503539035539     
 Born           1   2.8241789253366380E-002
 Born           2   5.1205177170697664E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   635.77681312427296     
 Born           1   2.1618308035201855E-002
 Born           2   2.9611081655021654E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.2926221144904879     
 Born           1   2.8241789253366654E-002
 Born           2   5.1205177182307781E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4525952209464821     
 Born           1   2.7216120201704906E-002
 Born           2   4.7844290016036812E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1305657109830749     
 Born           1   2.7216120201690643E-002
 Born           2   4.7844290022882850E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9122452283154301     
 Born           1   2.7216120201703612E-002
 Born           2   4.7844290019281219E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4596503539035068     
 Born           1   2.8241789253372059E-002
 Born           2   5.1205177171549589E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2552370178896810     
 Born           1   2.7216120201689488E-002
 Born           2   4.7844290029558514E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9122452283104545     
 Born           1   2.7216120201679156E-002
 Born           2   4.7844290025920832E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2553425607177591     
 Born           1   2.8241789253360752E-002
 Born           2   5.1205177182108105E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4525952209468742     
 Born           1   2.7216120201697645E-002
 Born           2   4.7844290023141439E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9122452283146183     
 Born           1   2.7216120201685887E-002
 Born           2   4.7844290011657292E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1305657109820375     
 Born           1   2.7216120201700104E-002
 Born           2   4.7844290019080696E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4596503539035539     
 Born           1   2.8241789253366380E-002
 Born           2   5.1205177170697664E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.413493296541269     
 Born           1   2.1124521073221405E-002
 Born           2   2.9088505906762229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0157027484793577     
 Born           1   2.7644337881873857E-002
 Born           2   5.0401243623228654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3737930793662834     
 Born           1   2.6638826504287352E-002
 Born           2   4.7089759430148083E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0621711751616418     
 Born           1   2.6638826504264666E-002
 Born           2   4.7089759435451587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7544830029475502     
 Born           1   2.6638826504282780E-002
 Born           2   4.7089759434556856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3806902895744084     
 Born           1   2.7644337881861800E-002
 Born           2   5.0401243627505926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1185817239747431     
 Born           1   2.6638826504263767E-002
 Born           2   4.7089759437846088E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7544830029427168     
 Born           1   2.6638826504264579E-002
 Born           2   4.7089759430032297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1186851173441399     
 Born           1   2.7644337881874658E-002
 Born           2   5.0401243621916945E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3737930793666564     
 Born           1   2.6638826504275504E-002
 Born           2   4.7089759439886726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7544830029467526     
 Born           1   2.6638826504263947E-002
 Born           2   4.7089759435647123E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0621711751606200     
 Born           1   2.6638826504285305E-002
 Born           2   4.7089759435706984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3806902895744533     
 Born           1   2.7644337881873940E-002
 Born           2   5.0401243620459920E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   609.14397764639261     
 Born           1   2.1124521073221405E-002
 Born           2   2.9088505906762229E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.0157027484793577     
 Born           1   2.7644337881873857E-002
 Born           2   5.0401243623228654E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3737930793662834     
 Born           1   2.6638826504287352E-002
 Born           2   4.7089759430148083E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0621711751616418     
 Born           1   2.6638826504264666E-002
 Born           2   4.7089759435451587E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7544830029475502     
 Born           1   2.6638826504282780E-002
 Born           2   4.7089759434556856E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3806902895744084     
 Born           1   2.7644337881861800E-002
 Born           2   5.0401243627505926E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1185817239747431     
 Born           1   2.6638826504263767E-002
 Born           2   4.7089759437846088E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7544830029427168     
 Born           1   2.6638826504264579E-002
 Born           2   4.7089759430032297E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1186851173441399     
 Born           1   2.7644337881874658E-002
 Born           2   5.0401243621916945E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3737930793666564     
 Born           1   2.6638826504275504E-002
 Born           2   4.7089759439886726E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7544830029467526     
 Born           1   2.6638826504263947E-002
 Born           2   4.7089759435647123E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0621711751606200     
 Born           1   2.6638826504285305E-002
 Born           2   4.7089759435706984E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3806902895744533     
 Born           1   2.7644337881873940E-002
 Born           2   5.0401243620459920E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.397465544226744     
 Born           1   2.0746443696040819E-002
 Born           2   2.8675492515343927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7960043542175548     
 Born           1   2.7181763593474243E-002
 Born           2   4.9753468636872746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3153949419386604     
 Born           1   2.6192000148916459E-002
 Born           2   4.6482198479860009E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0114813830040310     
 Born           1   2.6192000148895171E-002
 Born           2   4.6482198483430151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6375646460043995     
 Born           1   2.6192000148907300E-002
 Born           2   4.6482198489042666E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3221700838813208     
 Born           1   2.7181763593474018E-002
 Born           2   4.9753468635554214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0173053285404494     
 Born           1   2.6192000148891212E-002
 Born           2   4.6482198480632307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6375646459996629     
 Born           1   2.6192000148893002E-002
 Born           2   4.6482198488445277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0174070382645084     
 Born           1   2.7181763593478143E-002
 Born           2   4.9753468639615629E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3153949419390227     
 Born           1   2.6192000148919453E-002
 Born           2   4.6482198482748710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6375646460036206     
 Born           1   2.6192000148883038E-002
 Born           2   4.6482198490724081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0114813830030278     
 Born           1   2.6192000148915737E-002
 Born           2   4.6482198483340718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3221700838813661     
 Born           1   2.7181763593481654E-002
 Born           2   4.9753468629999772E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   590.35381050301635     
 Born           1   2.0746443696040819E-002
 Born           2   2.8675492515343927E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.7960043542175548     
 Born           1   2.7181763593474243E-002
 Born           2   4.9753468636872746E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3153949419386604     
 Born           1   2.6192000148916459E-002
 Born           2   4.6482198479860009E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0114813830040310     
 Born           1   2.6192000148895171E-002
 Born           2   4.6482198483430151E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6375646460043995     
 Born           1   2.6192000148907300E-002
 Born           2   4.6482198489042666E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3221700838813208     
 Born           1   2.7181763593474018E-002
 Born           2   4.9753468635554214E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0173053285404494     
 Born           1   2.6192000148891212E-002
 Born           2   4.6482198480632307E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6375646459996629     
 Born           1   2.6192000148893002E-002
 Born           2   4.6482198488445277E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0174070382645084     
 Born           1   2.7181763593478143E-002
 Born           2   4.9753468639615629E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3153949419390227     
 Born           1   2.6192000148919453E-002
 Born           2   4.6482198482748710E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6375646460036206     
 Born           1   2.6192000148883038E-002
 Born           2   4.6482198490724081E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0114813830030278     
 Born           1   2.6192000148915737E-002
 Born           2   4.6482198483340718E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3221700838813661     
 Born           1   2.7181763593481654E-002
 Born           2   4.9753468629999772E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.490515448753339     
 Born           1   2.0524331653108199E-002
 Born           2   2.8428756164377820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6649082623476890     
 Born           1   2.6908297174539835E-002
 Born           2   4.9362508941440775E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2816992260083953     
 Born           1   2.5927888144673554E-002
 Born           2   4.6115633007679431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9822318958282774     
 Born           1   2.5927888144658719E-002
 Born           2   4.6115633009073335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5701010921934904     
 Born           1   2.5927888144678897E-002
 Born           2   4.6115633005344222E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2884022538095885     
 Born           1   2.6908297174533486E-002
 Born           2   4.9362508936691523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9588672441843968     
 Born           1   2.5927888144664121E-002
 Born           2   4.6115633007386642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5701010921888159     
 Born           1   2.5927888144660970E-002
 Born           2   4.6115633003841558E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9589679521640875     
 Born           1   2.6908297174544245E-002
 Born           2   4.9362508932417964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2816992260087487     
 Born           1   2.5927888144678592E-002
 Born           2   4.6115633008936170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5701010921927256     
 Born           1   2.5927888144657376E-002
 Born           2   4.6115633009405467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9822318958272795     
 Born           1   2.5927888144679126E-002
 Born           2   4.6115633003621743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2884022538096294     
 Born           1   2.6908297174532532E-002
 Born           2   4.9362508937584302E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   579.83380746024670     
 Born           1   2.0524331653108199E-002
 Born           2   2.8428756164377820E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6649082623476890     
 Born           1   2.6908297174539835E-002
 Born           2   4.9362508941440775E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2816992260083953     
 Born           1   2.5927888144673554E-002
 Born           2   4.6115633007679431E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9822318958282774     
 Born           1   2.5927888144658719E-002
 Born           2   4.6115633009073335E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5701010921934904     
 Born           1   2.5927888144678897E-002
 Born           2   4.6115633005344222E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2884022538095885     
 Born           1   2.6908297174533486E-002
 Born           2   4.9362508936691523E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9588672441843968     
 Born           1   2.5927888144664121E-002
 Born           2   4.6115633007386642E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5701010921888159     
 Born           1   2.5927888144660970E-002
 Born           2   4.6115633003841558E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9589679521640875     
 Born           1   2.6908297174544245E-002
 Born           2   4.9362508932417964E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2816992260087487     
 Born           1   2.5927888144678592E-002
 Born           2   4.6115633008936170E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5701010921927256     
 Born           1   2.5927888144657376E-002
 Born           2   4.6115633009405467E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9822318958272795     
 Born           1   2.5927888144679126E-002
 Born           2   4.6115633003621743E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2884022538096294     
 Born           1   2.6908297174532532E-002
 Born           2   4.9362508937584302E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.221400435109899     
 Born           1   1.9629122127743856E-002
 Born           2   2.7410447210343102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1281933491207230     
 Born           1   2.5795584364364271E-002
 Born           2   4.7725184884552148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1494310085440858     
 Born           1   2.4853496092227593E-002
 Born           2   4.4581170974325279E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8674077847276673     
 Born           1   2.4853496092208823E-002
 Born           2   4.4581170982012530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3052713730809318     
 Born           1   2.4853496092230812E-002
 Born           2   4.4581170982165261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1558407821002610     
 Born           1   2.5795584364364656E-002
 Born           2   4.7725184883043440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7294662051978387     
 Born           1   2.4853496092210048E-002
 Born           2   4.4581170984681585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3052713730764838     
 Born           1   2.4853496092214378E-002
 Born           2   4.4581170975248362E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7295627975691805     
 Born           1   2.5795584364355122E-002
 Born           2   4.7725184894413671E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1494310085444206     
 Born           1   2.4853496092225844E-002
 Born           2   4.4581170976695088E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3052713730801999     
 Born           1   2.4853496092212587E-002
 Born           2   4.4581170982637044E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8674077847267094     
 Born           1   2.4853496092227416E-002
 Born           2   4.4581170978265690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1558407821003005     
 Born           1   2.5795584364364629E-002
 Born           2   4.7725184880538384E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   540.53597376937876     
 Born           1   1.9629122127743856E-002
 Born           2   2.7410447210343102E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.1281933491207230     
 Born           1   2.5795584364364271E-002
 Born           2   4.7725184884552148E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1494310085440858     
 Born           1   2.4853496092227593E-002
 Born           2   4.4581170974325279E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8674077847276673     
 Born           1   2.4853496092208823E-002
 Born           2   4.4581170982012530E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.3052713730809318     
 Born           1   2.4853496092230812E-002
 Born           2   4.4581170982165261E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1558407821002610     
 Born           1   2.5795584364364656E-002
 Born           2   4.7725184883043440E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.7294662051978387     
 Born           1   2.4853496092210048E-002
 Born           2   4.4581170984681585E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.3052713730764838     
 Born           1   2.4853496092214378E-002
 Born           2   4.4581170975248362E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.7295627975691805     
 Born           1   2.5795584364355122E-002
 Born           2   4.7725184894413671E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1494310085444206     
 Born           1   2.4853496092225844E-002
 Born           2   4.4581170976695088E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.3052713730801999     
 Born           1   2.4853496092212587E-002
 Born           2   4.4581170982637044E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8674077847267094     
 Born           1   2.4853496092227416E-002
 Born           2   4.4581170978265690E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1558407821003005     
 Born           1   2.5795584364364629E-002
 Born           2   4.7725184880538384E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.55238998870581     
 Born           1   1.6406117851224103E-002
 Born           2   2.3549797947316821E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2154289389748971     
 Born           1   2.1696061413271975E-002
 Born           2   4.1312657220888036E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7023938339977394     
 Born           1   2.0897266942257756E-002
 Born           2   3.8577017989176765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4792466273893357     
 Born           1   2.0897266942241081E-002
 Born           2   3.8577017990447280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4101139144717352     
 Born           1   2.0897266942247195E-002
 Born           2   3.8577018000649054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7077206022913456     
 Born           1   2.1696061413280083E-002
 Born           2   4.1312657221364299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9540529827430064     
 Born           1   2.0897266942241657E-002
 Born           2   3.8577017989302986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4101139144681261     
 Born           1   2.0897266942237355E-002
 Born           2   3.8577017992698768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9541340092794717     
 Born           1   2.1696061413274001E-002
 Born           2   4.1312657217167095E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7023938339980136     
 Born           1   2.0897266942252208E-002
 Born           2   3.8577017995164319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4101139144711552     
 Born           1   2.0897266942232384E-002
 Born           2   3.8577017997235965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4792466273885365     
 Born           1   2.0897266942255091E-002
 Born           2   3.8577017987815447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7077206022913785     
 Born           1   2.1696061413282199E-002
 Born           2   4.1312657214431023E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   426.85093538439202     
 Born           1   1.6406117851224103E-002
 Born           2   2.3549797947316821E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2154289389748971     
 Born           1   2.1696061413271975E-002
 Born           2   4.1312657220888036E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7023938339977394     
 Born           1   2.0897266942257756E-002
 Born           2   3.8577017989176765E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4792466273893357     
 Born           1   2.0897266942241081E-002
 Born           2   3.8577017990447280E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4101139144717352     
 Born           1   2.0897266942247195E-002
 Born           2   3.8577018000649054E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7077206022913456     
 Born           1   2.1696061413280083E-002
 Born           2   4.1312657221364299E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9540529827430064     
 Born           1   2.0897266942241657E-002
 Born           2   3.8577017989302986E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4101139144681261     
 Born           1   2.0897266942237355E-002
 Born           2   3.8577017992698768E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9541340092794717     
 Born           1   2.1696061413274001E-002
 Born           2   4.1312657217167095E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7023938339980136     
 Born           1   2.0897266942252208E-002
 Born           2   3.8577017995164319E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4101139144711552     
 Born           1   2.0897266942232384E-002
 Born           2   3.8577017997235965E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4792466273885365     
 Born           1   2.0897266942255091E-002
 Born           2   3.8577017987815447E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7077206022913785     
 Born           1   2.1696061413282199E-002
 Born           2   4.1312657214431023E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   91.834090735704180     
 Born           1   1.3310792778383505E-002
 Born           2   1.9675051715300750E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5544490501490689     
 Born           1   1.7676881437430347E-002
 Born           2   3.4702449518302526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3007372696120938     
 Born           1   1.7020379954611059E-002
 Born           2   3.2392160611668778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1303982546550762     
 Born           1   1.7020379954600633E-002
 Born           2   3.2392160616385485E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6057245397823388     
 Born           1   1.7020379954613172E-002
 Born           2   3.2392160615301039E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3049879162373983     
 Born           1   1.7676881437438008E-002
 Born           2   3.4702449508984763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2572560200214244     
 Born           1   1.7020379954600668E-002
 Born           2   3.2392160609824916E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6057245397795152     
 Born           1   1.7020379954592949E-002
 Born           2   3.2392160614340476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2573211985253820     
 Born           1   1.7676881437439045E-002
 Born           2   3.4702449510047471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3007372696123043     
 Born           1   1.7020379954611919E-002
 Born           2   3.2392160612174240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6057245397818818     
 Born           1   1.7020379954593400E-002
 Born           2   3.2392160615712798E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1303982546544311     
 Born           1   1.7020379954609140E-002
 Born           2   3.2392160611538342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3049879162374192     
 Born           1   1.7676881437432967E-002
 Born           2   3.4702449511989379E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   347.35467107553944     
 Born           1   1.3310792778383505E-002
 Born           2   1.9675051715300750E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5544490501490689     
 Born           1   1.7676881437430347E-002
 Born           2   3.4702449518302526E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3007372696120938     
 Born           1   1.7020379954611059E-002
 Born           2   3.2392160611668778E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1303982546550762     
 Born           1   1.7020379954600633E-002
 Born           2   3.2392160616385485E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.6057245397823388     
 Born           1   1.7020379954613172E-002
 Born           2   3.2392160615301039E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3049879162373983     
 Born           1   1.7676881437438008E-002
 Born           2   3.4702449508984763E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2572560200214244     
 Born           1   1.7020379954600668E-002
 Born           2   3.2392160609824916E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.6057245397795152     
 Born           1   1.7020379954592949E-002
 Born           2   3.2392160614340476E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2573211985253820     
 Born           1   1.7676881437439045E-002
 Born           2   3.4702449510047471E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3007372696123043     
 Born           1   1.7020379954611919E-002
 Born           2   3.2392160612174240E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.6057245397818818     
 Born           1   1.7020379954593400E-002
 Born           2   3.2392160615712798E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1303982546544311     
 Born           1   1.7020379954609140E-002
 Born           2   3.2392160611538342E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3049879162374192     
 Born           1   1.7676881437432967E-002
 Born           2   3.4702449511989379E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.611413147496151     
 Born           1   1.3117758051536666E-002
 Born           2   1.9591157337584394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7181275779889535     
 Born           1   1.7457290739008022E-002
 Born           2   3.4631253027087409E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2393399572348918     
 Born           1   1.6806772900842187E-002
 Born           2   3.2322082960480689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0771840820054386     
 Born           1   1.6806772900828330E-002
 Born           2   3.2322082963397023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4828908140997532     
 Born           1   1.6806772900838346E-002
 Born           2   3.2322082959247781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2435515129620920     
 Born           1   1.7457290738998831E-002
 Born           2   3.4631253035094946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1508629171502491     
 Born           1   1.6806772900830956E-002
 Born           2   3.2322082968000823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4828908140969919     
 Born           1   1.6806772900825332E-002
 Born           2   3.2322082962832676E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1509279655632030     
 Born           1   1.7457290739006082E-002
 Born           2   3.4631253027497190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2393399572350925     
 Born           1   1.6806772900841857E-002
 Born           2   3.2322082957112899E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4828908140993167     
 Born           1   1.6806772900823001E-002
 Born           2   3.2322082964454154E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0771840820048004     
 Born           1   1.6806772900843495E-002
 Born           2   3.2322082961376443E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2435515129621084     
 Born           1   1.7457290739002804E-002
 Born           2   3.4631253028886751E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   322.80465512653115     
 Born           1   1.3117758051536666E-002
 Born           2   1.9591157337584394E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7181275779889535     
 Born           1   1.7457290739008022E-002
 Born           2   3.4631253027087409E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2393399572348918     
 Born           1   1.6806772900842187E-002
 Born           2   3.2322082960480689E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0771840820054386     
 Born           1   1.6806772900828330E-002
 Born           2   3.2322082963397023E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.4828908140997532     
 Born           1   1.6806772900838346E-002
 Born           2   3.2322082959247781E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2435515129620920     
 Born           1   1.7457290738998831E-002
 Born           2   3.4631253035094946E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1508629171502491     
 Born           1   1.6806772900830956E-002
 Born           2   3.2322082968000823E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.4828908140969919     
 Born           1   1.6806772900825332E-002
 Born           2   3.2322082962832676E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1509279655632030     
 Born           1   1.7457290739006082E-002
 Born           2   3.4631253027497190E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2393399572350925     
 Born           1   1.6806772900841857E-002
 Born           2   3.2322082957112899E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.4828908140993167     
 Born           1   1.6806772900823001E-002
 Born           2   3.2322082964454154E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0771840820048004     
 Born           1   1.6806772900843495E-002
 Born           2   3.2322082961376443E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2435515129621084     
 Born           1   1.7457290739002804E-002
 Born           2   3.4631253028886751E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.279424869314234     
 Born           1   1.4078484893512017E-002
 Born           2   2.1156114425036959E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8159465072968626     
 Born           1   1.8790880565974319E-002
 Born           2   3.7496309137305098E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2813269894059192     
 Born           1   1.8089045294066523E-002
 Born           2   3.4994697715536670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1139161827552015     
 Born           1   1.8089045294056905E-002
 Born           2   3.4994697717666931E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5672775984573559     
 Born           1   1.8089045294071147E-002
 Born           2   3.4994697715453579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2859511960017074     
 Born           1   1.8790880565980765E-002
 Born           2   3.7496309130147575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2239884587498389     
 Born           1   1.8089045294055039E-002
 Born           2   3.4994697715509450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5672775984543983     
 Born           1   1.8089045294046681E-002
 Born           2   3.4994697717695926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2240606464300399     
 Born           1   1.8790880565974867E-002
 Born           2   3.7496309128797377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2813269894061277     
 Born           1   1.8089045294072174E-002
 Born           2   3.4994697709905629E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5672775984568830     
 Born           1   1.8089045294048537E-002
 Born           2   3.4994697716224434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1139161827544823     
 Born           1   1.8089045294064354E-002
 Born           2   3.4994697717980245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2859511960017158     
 Born           1   1.8790880565979020E-002
 Born           2   3.7496309133898819E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.69071148015109     
 Born           1   1.4078484893512017E-002
 Born           2   2.1156114425036959E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8159465072968626     
 Born           1   1.8790880565974319E-002
 Born           2   3.7496309137305098E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2813269894059192     
 Born           1   1.8089045294066523E-002
 Born           2   3.4994697715536670E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1139161827552015     
 Born           1   1.8089045294056905E-002
 Born           2   3.4994697717666931E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.5672775984573559     
 Born           1   1.8089045294071147E-002
 Born           2   3.4994697715453579E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2859511960017074     
 Born           1   1.8790880565980765E-002
 Born           2   3.7496309130147575E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2239884587498389     
 Born           1   1.8089045294055039E-002
 Born           2   3.4994697715509450E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.5672775984543983     
 Born           1   1.8089045294046681E-002
 Born           2   3.4994697717695926E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2240606464300399     
 Born           1   1.8790880565974867E-002
 Born           2   3.7496309128797377E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2813269894061277     
 Born           1   1.8089045294072174E-002
 Born           2   3.4994697709905629E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.5672775984568830     
 Born           1   1.8089045294048537E-002
 Born           2   3.4994697716224434E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1139161827544823     
 Born           1   1.8089045294064354E-002
 Born           2   3.4994697717980245E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2859511960017158     
 Born           1   1.8790880565979020E-002
 Born           2   3.7496309133898819E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.747906523359632     
 Born           1   1.5106932059797051E-002
 Born           2   2.2821768956799034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1076940275310232     
 Born           1   2.0228494156504576E-002
 Born           2   4.0567559777191641E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3287696228481589     
 Born           1   1.9471469018441066E-002
 Born           2   3.7859819342140953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1554081102651479     
 Born           1   1.9471469018429104E-002
 Born           2   3.7859819346380319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6626145634352856     
 Born           1   1.9471469018442884E-002
 Born           2   3.7859819346483901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3338454251215626     
 Born           1   2.0228494156502325E-002
 Born           2   4.0567559778936285E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3066017777369869     
 Born           1   1.9471469018424850E-002
 Born           2   3.7859819345878692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6626145634321143     
 Born           1   1.9471469018424718E-002
 Born           2   3.7859819338716670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3066817636761994     
 Born           1   2.0228494156508663E-002
 Born           2   4.0567559769973321E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3287696228483772     
 Born           1   1.9471469018440494E-002
 Born           2   3.7859819346878225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6626145634347815     
 Born           1   1.9471469018426286E-002
 Born           2   3.7859819340548558E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1554081102643365     
 Born           1   1.9471469018443568E-002
 Born           2   3.7859819342113251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3338454251215768     
 Born           1   2.0228494156507546E-002
 Born           2   4.0567559772695590E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.56335575873925     
 Born           1   1.5106932059797051E-002
 Born           2   2.2821768956799034E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1076940275310232     
 Born           1   2.0228494156504576E-002
 Born           2   4.0567559777191641E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3287696228481589     
 Born           1   1.9471469018441066E-002
 Born           2   3.7859819342140953E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1554081102651479     
 Born           1   1.9471469018429104E-002
 Born           2   3.7859819346380319E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.6626145634352856     
 Born           1   1.9471469018442884E-002
 Born           2   3.7859819346483901E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3338454251215626     
 Born           1   2.0228494156502325E-002
 Born           2   4.0567559778936285E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3066017777369869     
 Born           1   1.9471469018424850E-002
 Born           2   3.7859819345878692E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.6626145634321143     
 Born           1   1.9471469018424718E-002
 Born           2   3.7859819338716670E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3066817636761994     
 Born           1   2.0228494156508663E-002
 Born           2   4.0567559769973321E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3287696228483772     
 Born           1   1.9471469018440494E-002
 Born           2   3.7859819346878225E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.6626145634347815     
 Born           1   1.9471469018426286E-002
 Born           2   3.7859819340548558E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1554081102643365     
 Born           1   1.9471469018443568E-002
 Born           2   3.7859819342113251E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3338454251215768     
 Born           1   2.0228494156507546E-002
 Born           2   4.0567559772695590E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.980937836666278     
 Born           1   1.6153408570283891E-002
 Born           2   2.4508556392856934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5540196930553698     
 Born           1   2.1703460788738357E-002
 Born           2   4.3703912674441825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3795834726869882     
 Born           1   2.0889926984680559E-002
 Born           2   4.0785823824621527E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1998349736959422     
 Born           1   2.0889926984664155E-002
 Born           2   4.0785823827947379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7647108888879259     
 Born           1   2.0889926984685028E-002
 Born           2   4.0785823826036682E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3851277699671525     
 Born           1   2.1703460788736396E-002
 Born           2   4.3703912675926376E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3950712112413384     
 Born           1   2.0889926984667836E-002
 Born           2   4.0785823825892267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7647108888845144     
 Born           1   2.0889926984665075E-002
 Born           2   4.0785823819727961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3951592712490752     
 Born           1   2.1703460788737750E-002
 Born           2   4.3703912673097665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3795834726872300     
 Born           1   2.0889926984682006E-002
 Born           2   4.0785823827550608E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7647108888874232     
 Born           1   2.0889926984666799E-002
 Born           2   4.0785823829885248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1998349736950704     
 Born           1   2.0889926984686977E-002
 Born           2   4.0785823817642654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3851277699671805     
 Born           1   2.1703460788733378E-002
 Born           2   4.3703912669365293E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.88404426841862     
 Born           1   1.6153408570283891E-002
 Born           2   2.4508556392856934E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.5540196930553698     
 Born           1   2.1703460788738357E-002
 Born           2   4.3703912674441825E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3795834726869882     
 Born           1   2.0889926984680559E-002
 Born           2   4.0785823824621527E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1998349736959422     
 Born           1   2.0889926984664155E-002
 Born           2   4.0785823827947379E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7647108888879259     
 Born           1   2.0889926984685028E-002
 Born           2   4.0785823826036682E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3851277699671525     
 Born           1   2.1703460788736396E-002
 Born           2   4.3703912675926376E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3950712112413384     
 Born           1   2.0889926984667836E-002
 Born           2   4.0785823825892267E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7647108888845144     
 Born           1   2.0889926984665075E-002
 Born           2   4.0785823819727961E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3951592712490752     
 Born           1   2.1703460788737750E-002
 Born           2   4.3703912673097665E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3795834726872300     
 Born           1   2.0889926984682006E-002
 Born           2   4.0785823827550608E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7647108888874232     
 Born           1   2.0889926984666799E-002
 Born           2   4.0785823829885248E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1998349736950704     
 Born           1   2.0889926984686977E-002
 Born           2   4.0785823817642654E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3851277699671805     
 Born           1   2.1703460788733378E-002
 Born           2   4.3703912669365293E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.627664466184768     
 Born           1   1.7130437148185039E-002
 Born           2   2.6077451842528238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.040433063206187     
 Born           1   2.3093308730583559E-002
 Born           2   4.6648239961492033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4293172843112349     
 Born           1   2.2226617078859937E-002
 Born           2   4.3532805610519554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2433051622752394     
 Born           1   2.2226617078839817E-002
 Born           2   4.3532805618842229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8646231775411959     
 Born           1   2.2226617078860294E-002
 Born           2   4.3532805613357284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4353061042829001     
 Born           1   2.3093308730581581E-002
 Born           2   4.6648239958078735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4816470791589085     
 Born           1   2.2226617078843620E-002
 Born           2   4.3532805621204820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8646231775375859     
 Born           1   2.2226617078834117E-002
 Born           2   4.3532805619067655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4817427846993882     
 Born           1   2.3093308730588520E-002
 Born           2   4.6648239954199276E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4293172843114885     
 Born           1   2.2226617078863569E-002
 Born           2   4.3532805608401009E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8646231775406541     
 Born           1   2.2226617078845406E-002
 Born           2   4.3532805609058951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2433051622742790     
 Born           1   2.2226617078856901E-002
 Born           2   4.3532805609798085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4353061042829127     
 Born           1   2.3093308730584034E-002
 Born           2   4.6648239954893410E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.60292134725012     
 Born           1   1.7130437148185039E-002
 Born           2   2.6077451842528238E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.040433063206187     
 Born           1   2.3093308730583559E-002
 Born           2   4.6648239961492033E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4293172843112349     
 Born           1   2.2226617078859937E-002
 Born           2   4.3532805610519554E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2433051622752394     
 Born           1   2.2226617078839817E-002
 Born           2   4.3532805618842229E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8646231775411959     
 Born           1   2.2226617078860294E-002
 Born           2   4.3532805613357284E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4353061042829001     
 Born           1   2.3093308730581581E-002
 Born           2   4.6648239958078735E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4816470791589085     
 Born           1   2.2226617078843620E-002
 Born           2   4.3532805621204820E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8646231775375859     
 Born           1   2.2226617078834117E-002
 Born           2   4.3532805619067655E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4817427846993882     
 Born           1   2.3093308730588520E-002
 Born           2   4.6648239954199276E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4293172843114885     
 Born           1   2.2226617078863569E-002
 Born           2   4.3532805608401009E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8646231775406541     
 Born           1   2.2226617078845406E-002
 Born           2   4.3532805609058951E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2433051622742790     
 Born           1   2.2226617078856901E-002
 Born           2   4.3532805609798085E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4353061042829127     
 Born           1   2.3093308730584034E-002
 Born           2   4.6648239954893410E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   65.945247556724809     
 Born           1   1.7913079835111919E-002
 Born           2   2.7330595608306467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.356551448374184     
 Born           1   2.4217403333253635E-002
 Born           2   4.9022726375415179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4708865872449208     
 Born           1   2.3307775343972506E-002
 Born           2   4.5748224392263197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2796293251260105     
 Born           1   2.3307775343958431E-002
 Born           2   4.5748224383460261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9481223962883609     
 Born           1   2.3307775343972513E-002
 Born           2   4.5748224393156708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4772358941669506     
 Born           1   2.4217403333245187E-002
 Born           2   4.9022726374415958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5539999131059092     
 Born           1   2.3307775343955808E-002
 Born           2   4.5748224385306955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9481223962845760     
 Born           1   2.3307775343958923E-002
 Born           2   4.5748224390936607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5541018062307126     
 Born           1   2.4217403333256986E-002
 Born           2   4.9022726374066336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4708865872451631     
 Born           1   2.3307775343971895E-002
 Born           2   4.5748224395793223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9481223962877814     
 Born           1   2.3307775343959145E-002
 Born           2   4.5748224393637687E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2796293251249735     
 Born           1   2.3307775343978095E-002
 Born           2   4.5748224389819818E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4772358941669652     
 Born           1   2.4217403333249041E-002
 Born           2   4.9022726372331477E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.67495141159816     
 Born           1   1.7913079835111919E-002
 Born           2   2.7330595608306467E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.356551448374184     
 Born           1   2.4217403333253635E-002
 Born           2   4.9022726375415179E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4708865872449208     
 Born           1   2.3307775343972506E-002
 Born           2   4.5748224392263197E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2796293251260105     
 Born           1   2.3307775343958431E-002
 Born           2   4.5748224383460261E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9481223962883609     
 Born           1   2.3307775343972513E-002
 Born           2   4.5748224393156708E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4772358941669506     
 Born           1   2.4217403333245187E-002
 Born           2   4.9022726374415958E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5539999131059092     
 Born           1   2.3307775343955808E-002
 Born           2   4.5748224385306955E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9481223962845760     
 Born           1   2.3307775343958923E-002
 Born           2   4.5748224390936607E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5541018062307126     
 Born           1   2.4217403333256986E-002
 Born           2   4.9022726374066336E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4708865872451631     
 Born           1   2.3307775343971895E-002
 Born           2   4.5748224395793223E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9481223962877814     
 Born           1   2.3307775343959145E-002
 Born           2   4.5748224393637687E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2796293251249735     
 Born           1   2.3307775343978095E-002
 Born           2   4.5748224389819818E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4772358941669652     
 Born           1   2.4217403333249041E-002
 Born           2   4.9022726372331477E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   70.825520012395771     
 Born           1   1.8363580498529139E-002
 Born           2   2.8050245282349957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.228096102751163     
 Born           1   2.4871353296967273E-002
 Born           2   5.0400755530507005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4958897994692641     
 Born           1   2.3936773250537762E-002
 Born           2   4.7033978148550935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3014708223631704     
 Born           1   2.3936773250511620E-002
 Born           2   4.7033978162554327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9983379693313261     
 Born           1   2.3936773250538817E-002
 Born           2   4.7033978164981388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5024481799120610     
 Born           1   2.4871353296965677E-002
 Born           2   5.0400755533921395E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5975116070731832     
 Born           1   2.3936773250526518E-002
 Born           2   4.7033978157331000E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9983379693274435     
 Born           1   2.3936773250516907E-002
 Born           2   4.7033978147406254E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5976170798309299     
 Born           1   2.4871353296964171E-002
 Born           2   5.0400755533942455E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4958897994695011     
 Born           1   2.3936773250542890E-002
 Born           2   4.7033978149433245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9983379693307435     
 Born           1   2.3936773250504549E-002
 Born           2   4.7033978157452106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3014708223620870     
 Born           1   2.3936773250533765E-002
 Born           2   4.7033978153962391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5024481799120852     
 Born           1   2.4871353296963519E-002
 Born           2   5.0400755532859873E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.21080513356117     
 Born           1   1.8363580498529139E-002
 Born           2   2.8050245282349957E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.228096102751163     
 Born           1   2.4871353296967273E-002
 Born           2   5.0400755530507005E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4958897994692641     
 Born           1   2.3936773250537762E-002
 Born           2   4.7033978148550935E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3014708223631704     
 Born           1   2.3936773250511620E-002
 Born           2   4.7033978162554327E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9983379693313261     
 Born           1   2.3936773250538817E-002
 Born           2   4.7033978164981388E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5024481799120610     
 Born           1   2.4871353296965677E-002
 Born           2   5.0400755533921395E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5975116070731832     
 Born           1   2.3936773250526518E-002
 Born           2   4.7033978157331000E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9983379693274435     
 Born           1   2.3936773250516907E-002
 Born           2   4.7033978147406254E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5976170798309299     
 Born           1   2.4871353296964171E-002
 Born           2   5.0400755533942455E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4958897994695011     
 Born           1   2.3936773250542890E-002
 Born           2   4.7033978149433245E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9983379693307435     
 Born           1   2.3936773250504549E-002
 Born           2   4.7033978157452106E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3014708223620870     
 Born           1   2.3936773250533765E-002
 Born           2   4.7033978153962391E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5024481799120852     
 Born           1   2.4871353296963519E-002
 Born           2   5.0400755532859873E-005
 end RHOVAL
10.11.2023 12:17:25:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:17:25:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71235168
          p =  0.74949840
          d =  9.54740361
          ns   9.54740361
          -------------------
          TOT 11.00598386
   ==========================
      2   s =  0.70953237
          p =  0.70601585
          d =  9.54047877
          ns   9.54047877
          -------------------
          TOT 10.95248215
   ==========================
      3   s =  0.70952431
          p =  0.70601054
          d =  9.54047858
          ns   9.54047858
          -------------------
          TOT 10.95246900
   ==========================
      4   s =  0.70952431
          p =  0.70601054
          d =  9.54047858
          ns   9.54047858
          -------------------
          TOT 10.95246900
   ==========================
      5   s =  0.70952431
          p =  0.70601054
          d =  9.54047858
          ns   9.54047858
          -------------------
          TOT 10.95246900
   ==========================
      6   s =  0.70953237
          p =  0.70601585
          d =  9.54047877
          ns   9.54047877
          -------------------
          TOT 10.95248215
   ==========================
      7   s =  0.70952431
          p =  0.70601054
          d =  9.54047858
          ns   9.54047858
          -------------------
          TOT 10.95246900
   ==========================
      8   s =  0.70952431
          p =  0.70601054
          d =  9.54047858
          ns   9.54047858
          -------------------
          TOT 10.95246900
   ==========================
      9   s =  0.70953237
          p =  0.70601585
          d =  9.54047877
          ns   9.54047877
          -------------------
          TOT 10.95248215
   ==========================
     10   s =  0.70952431
          p =  0.70601054
          d =  9.54047858
          ns   9.54047858
          -------------------
          TOT 10.95246900
   ==========================
     11   s =  0.70952431
          p =  0.70601054
          d =  9.54047858
          ns   9.54047858
          -------------------
          TOT 10.95246900
   ==========================
     12   s =  0.70952431
          p =  0.70601054
          d =  9.54047858
          ns   9.54047858
          -------------------
          TOT 10.95246900
   ==========================
     13   s =  0.70953237
          p =  0.70601585
          d =  9.54047877
          ns   9.54047877
          -------------------
          TOT 10.95248215

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

10.11.2023 12:17:25:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:17:25:  >>>>>>>>>>>>>>>>>>>>> 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 12:17:25:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:25:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.005984
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =     0.005984

  Atom    2 charge in wigner seitz cell =   28.952482
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047518

  Atom    3 charge in wigner seitz cell =   28.952469
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047531

  Atom    4 charge in wigner seitz cell =   28.952469
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047531

  Atom    5 charge in wigner seitz cell =   28.952469
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047531

  Atom    6 charge in wigner seitz cell =   28.952482
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047518

  Atom    7 charge in wigner seitz cell =   28.952469
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047531

  Atom    8 charge in wigner seitz cell =   28.952469
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047531

  Atom    9 charge in wigner seitz cell =   28.952482
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047518

  Atom   10 charge in wigner seitz cell =   28.952469
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047531

  Atom   11 charge in wigner seitz cell =   28.952469
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047531

  Atom   12 charge in wigner seitz cell =   28.952469
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047531

  Atom   13 charge in wigner seitz cell =   28.952482
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047518

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:17:25:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:25:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:25:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:25:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:17:25:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:25:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:25:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:25:  >>>>>>>>>>>>>>>>>>>>> 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 12:17:26:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:26:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:26:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:26:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:26:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:26:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  2.5162D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  9.6172D-03
      rms-error for atom  2 :v+ + v- =  2.3680D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  9.8035D-03
      rms-error for atom  3 :v+ + v- =  2.3675D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  9.8059D-03
      rms-error for atom  4 :v+ + v- =  2.3675D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  9.8059D-03
      rms-error for atom  5 :v+ + v- =  2.3675D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  9.8059D-03
      rms-error for atom  6 :v+ + v- =  2.3680D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  9.8035D-03
      rms-error for atom  7 :v+ + v- =  2.3675D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  9.8059D-03
      rms-error for atom  8 :v+ + v- =  2.3675D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  9.8059D-03
      rms-error for atom  9 :v+ + v- =  2.3680D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  9.8035D-03
      rms-error for atom 10 :v+ + v- =  2.3675D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  9.8059D-03
      rms-error for atom 11 :v+ + v- =  2.3675D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  9.8059D-03
      rms-error for atom 12 :v+ + v- =  2.3675D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  9.8059D-03
      rms-error for atom 13 :v+ + v- =  2.3680D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  9.8035D-03
      ITERATION   5 average rms-error : v+ + v- =  1.0076D-02
10.11.2023 12:17:26:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:26:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   1.9527386702471313E-015
 cutting pot. ispin           1 iatom           1 ilm           3 rms   6.3938423963004452E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   1.2041552715381515E-015
 cutting pot. ispin           1 iatom           1 ilm           5 rms   2.2658777320855891E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   1.4373647454509220E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   1.2764486665168917E-007
 cutting pot. ispin           1 iatom           1 ilm           8 rms   1.6994912301112457E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.9066237009690814E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   2.3753795197591792E-016
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.2011900210930341E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   2.8632733587741019E-016
 cutting pot. ispin           1 iatom           1 ilm          13 rms   6.9831941853340851E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   7.7461663419777933E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   1.0328787582733023E-018
 cutting pot. ispin           1 iatom           1 ilm          16 rms   1.0655518622549553E-016
 cutting pot. ispin           1 iatom           1 ilm          17 rms   2.1662097707097403E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.4993561139471553E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   2.3495709778306508E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   7.2614585850742919E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   6.7638396108702635E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.3473443923655840E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   1.7812405934905410E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   3.5154834669009067E-016
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.4899508746138660E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   1.8541404952135093E-016
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.2104473979740775E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.5402553957041260E-017
 cutting pot. ispin           1 iatom           2 ilm           9 rms   2.5238709401370569E-017
 cutting pot. ispin           1 iatom           2 ilm          10 rms   3.1766680883862745E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   2.5751221901083737E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.6434696859276002E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   3.7941325942127490E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.6434696859252052E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   4.7482416900290818E-017
 cutting pot. ispin           1 iatom           2 ilm          16 rms   3.1766680883914158E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.8513399244503279E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   1.8903452009204155E-017
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.5432907878957429E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   7.0757324885956663E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   1.8485409609564260E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   3.8728614140005004E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   4.0214940661983132E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms   1.2223080684935952E-015
 cutting pot. ispin           1 iatom           3 ilm           5 rms   9.8786289676359523E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   5.7630926255934366E-016
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1054972880243428E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.4893133184457490E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.3780379825556072E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   1.0739008334061469E-016
 cutting pot. ispin           1 iatom           3 ilm          11 rms   4.4472014983577468E-017
 cutting pot. ispin           1 iatom           3 ilm          12 rms   1.4512448636323532E-016
 cutting pot. ispin           1 iatom           3 ilm          13 rms   3.7609467977499047E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   2.9758105033771896E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.0337087704163443E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   3.8086660855595476E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   8.1312968138171467E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   4.8996292104314725E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   2.9269860318218360E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   1.8456894213667536E-017
 cutting pot. ispin           1 iatom           3 ilm          22 rms   5.4566557626506709E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.4914595671018511E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.4438921824871633E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   7.1555885677885417E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   2.3005814301552047E-017
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.4893133180254168E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1054972880245228E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   2.5863718899056457E-016
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.3780379825587882E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   3.8086660855596202E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   1.6172948529959039E-017
 cutting pot. ispin           1 iatom           4 ilm          12 rms   2.9758105033765553E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   3.7609467977485988E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   9.1240543963346710E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.0337087704215241E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   7.3438392703169065E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   1.7062533019222179E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.4438921824827763E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   6.8409206104344850E-018
 cutting pot. ispin           1 iatom           4 ilm          20 rms   5.4566557635511733E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   9.4747823789814879E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.4914595671025564E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   2.4494621565912037E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   1.1209213748664684E-015
 cutting pot. ispin           1 iatom           5 ilm           5 rms   1.6558941870069501E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   5.8990439977855154E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1054972880267004E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.4893133184458054E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.3780379825558587E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   1.4257096732660144E-016
 cutting pot. ispin           1 iatom           5 ilm          11 rms   5.1808934779999036E-017
 cutting pot. ispin           1 iatom           5 ilm          12 rms   1.8628440911939281E-016
 cutting pot. ispin           1 iatom           5 ilm          13 rms   3.7609467977495675E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   2.9758105033774905E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.0337087704162966E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   3.8086660855600132E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   7.3563689412342969E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   5.0316825054795088E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   2.7114940117978064E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   1.9266352246801670E-017
 cutting pot. ispin           1 iatom           5 ilm          22 rms   5.4566557626505029E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.4914595671019129E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.4438921824871636E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   6.4057109528137660E-016
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.4899508746149990E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   1.8651517897250976E-016
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.2104473979721899E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   1.6906422764470422E-016
 cutting pot. ispin           1 iatom           6 ilm           9 rms   2.0226334428181430E-016
 cutting pot. ispin           1 iatom           6 ilm          10 rms   3.1766680883870232E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   5.7243118546406963E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.6434696859267187E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   7.2234226264095695E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.6434696859255505E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   2.8419170105951158E-018
 cutting pot. ispin           1 iatom           6 ilm          16 rms   3.1766680883907246E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.6310139845465877E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   1.8851473018632061E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.5432907878955347E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   7.0277883715798918E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   6.5252006784333159E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   1.1282746147395094E-016
 cutting pot. ispin           1 iatom           6 ilm          24 rms   1.7079159960971965E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   1.0087854613753608E-015
 cutting pot. ispin           1 iatom           7 ilm           5 rms   2.2883612959649695E-016
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.4893133180258169E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1054972880256363E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   1.9024313799639342E-016
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.3780379825583155E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   3.8086660855600046E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   6.8673482835410649E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   2.9758105033769532E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   3.7609467977483939E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   8.0016939583861883E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.0337087704215664E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   8.7675441046606054E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   2.5969228469658639E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.4438921824828129E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   2.4422769370206516E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   5.4566557635512160E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   8.0911924154736468E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.4914595671024376E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   2.1834727858463453E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   4.3886393504778395E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   1.2590335976317099E-017
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.4893133180262853E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1054972880269920E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   5.6633384847610120E-017
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.3780379825533466E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   3.8086660855595389E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   1.5238746531386010E-017
 cutting pot. ispin           1 iatom           8 ilm          12 rms   2.9758105033774547E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   3.7609467977471676E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   3.7281474906076561E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.0337087704197178E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   3.8327483647345668E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   2.2382084617789880E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.4438921824831555E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   7.9841546421661127E-018
 cutting pot. ispin           1 iatom           8 ilm          20 rms   5.4566557635485197E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   2.6641480666657985E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.4914595671014789E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   7.4804039909252787E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   2.1999981292926752E-016
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.4899508746135110E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   3.1276881794077637E-018
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.2104473979727396E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.1992647507306101E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   2.3637968356753979E-016
 cutting pot. ispin           1 iatom           9 ilm          10 rms   3.1766680883855286E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   6.9065391750228669E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.6434696859271161E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   2.5226160351378717E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.6434696859253581E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   1.5062112848333908E-017
 cutting pot. ispin           1 iatom           9 ilm          16 rms   3.1766680883924382E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.8823144037495395E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   1.0099529429416753E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.5432907878957237E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   1.3595850348126677E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   3.5321573049031467E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   7.4827550781069397E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   3.4888983116305676E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   1.0031737171936473E-015
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.1475015887891216E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   4.0827169801672728E-016
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1054972880262944E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.4893133184449711E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.3780379825537348E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   8.9853480518875193E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   5.1942111255325312E-017
 cutting pot. ispin           1 iatom          10 ilm          12 rms   9.5129570447464162E-017
 cutting pot. ispin           1 iatom          10 ilm          13 rms   3.7609467977489078E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   2.9758105033776249E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.0337087704154753E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   3.8086660855599043E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   6.2230883460864796E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   3.4242495349355314E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   3.1408915854188923E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   1.2406489858127025E-017
 cutting pot. ispin           1 iatom          10 ilm          22 rms   5.4566557626501688E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.4914595671013773E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.4438921824870885E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   7.5926936368468007E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   2.1800685807563680E-016
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.4893133180264685E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1054972880289723E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   5.6923243434439051E-017
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.3780379825533640E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   3.8086660855599596E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   1.0031806164930662E-017
 cutting pot. ispin           1 iatom          11 ilm          12 rms   2.9758105033777973E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   3.7609467977469004E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   4.5224229743410838E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.0337087704197189E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   7.0641604299874478E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   8.8339617852768316E-019
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.4438921824831840E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   2.3264199861263538E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   5.4566557635486038E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   4.0146684048227422E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.4914595671014800E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   7.5012173125146008E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   7.9288384190994809E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   5.7205052361677826E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   4.0821228519782769E-016
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1054972880277797E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.4893133184453923E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.3780379825534247E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   1.0623361204519678E-016
 cutting pot. ispin           1 iatom          12 ilm          11 rms   5.4701759060349144E-017
 cutting pot. ispin           1 iatom          12 ilm          12 rms   1.1502733200248804E-016
 cutting pot. ispin           1 iatom          12 ilm          13 rms   3.7609467977486947E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   2.9758105033781318E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.0337087704154851E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   3.8086660855602642E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   6.3532204001433768E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   3.4094641978215182E-017
 cutting pot. ispin           1 iatom          12 ilm          19 rms   3.3856922875907280E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   1.2477626747975764E-017
 cutting pot. ispin           1 iatom          12 ilm          22 rms   5.4566557626501349E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.4914595671012906E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.4438921824871205E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   3.2044758185259182E-016
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.4899508746144304E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   2.7135568081895688E-018
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.2104473979722311E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   1.8563240583825487E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms   5.0023233837468534E-017
 cutting pot. ispin           1 iatom          13 ilm          10 rms   3.1766680883860073E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   3.7531893781329948E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.6434696859259836E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   3.6108259395366492E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.6434696859258064E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   4.4487465329866727E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   3.1766680883913345E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.6376026459162063E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   2.6236259117209300E-018
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.5432907878954694E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   1.5082971330521259E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   7.0696570357016548E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   8.9270547101554646E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.8686454981310380E-017
10.11.2023 12:17:26:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:26:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:26:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:26:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.59355748 p =  -428.74234939

       valence  contribution :  s =    -0.29151997 p =    -0.20840130
                                d =    -1.85252435
                                ns      0.00102868
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.68732382
                                   band energy per atom :   -2.3514169402

     coulomb  contribution :   0   1423.45556210  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00000268
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.45555942

     ex.-cor. contribution :   0   -130.09158086  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00164550
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08993536

     eff. pot. contribution     :  -2704.14456233
     total double counting contribution                 :  -1410.77893828

   Total contribution of atom  1 = -3309.46626210
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.55953064 p =  -428.67315616

       valence  contribution :  s =    -0.27755459 p =    -0.19122154
                                d =    -1.79429755
                                ns      0.00119026
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.49457021
                                   band energy per atom :   -2.2618834147

     coulomb  contribution :   0   1422.75232844  1     -0.00010353
                               2      0.00000396  3     -0.00000125
                               4     -0.00000070
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.75222692

     ex.-cor. contribution :   0   -130.05456569  1     -0.00007237
                               2     -0.00000553  3     -0.00000084
                               4      0.00175962
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05288481

     eff. pot. contribution     :  -2703.61994349
     total double counting contribution                 :  -1410.92060137

   Total contribution of atom  2 = -3309.41517159
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.55953984 p =  -428.67317520

       valence  contribution :  s =    -0.27754957 p =    -0.19122433
                                d =    -1.79431145
                                ns      0.00119014
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.49461024
                                   band energy per atom :   -2.2618952071

     coulomb  contribution :   0   1422.75211679  1     -0.00010351
                               2      0.00000396  3     -0.00000125
                               4     -0.00000069
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.75201530

     ex.-cor. contribution :   0   -130.05455743  1     -0.00007234
                               2     -0.00000553  3     -0.00000083
                               4      0.00175941
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05287671

     eff. pot. contribution     :  -2703.61968374
     total double counting contribution                 :  -1410.92054515

   Total contribution of atom  3 = -3309.41515540
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.55953984 p =  -428.67317520

       valence  contribution :  s =    -0.27754957 p =    -0.19122433
                                d =    -1.79431145
                                ns      0.00119014
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.49461024
                                   band energy per atom :   -2.2618952071

     coulomb  contribution :   0   1422.75211679  1     -0.00010351
                               2      0.00000396  3     -0.00000125
                               4     -0.00000069
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.75201530

     ex.-cor. contribution :   0   -130.05455743  1     -0.00007234
                               2     -0.00000553  3     -0.00000083
                               4      0.00175941
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05287671

     eff. pot. contribution     :  -2703.61968374
     total double counting contribution                 :  -1410.92054515

   Total contribution of atom  4 = -3309.41515540
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.55953984 p =  -428.67317520

       valence  contribution :  s =    -0.27754957 p =    -0.19122433
                                d =    -1.79431145
                                ns      0.00119014
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.49461024
                                   band energy per atom :   -2.2618952071

     coulomb  contribution :   0   1422.75211679  1     -0.00010351
                               2      0.00000396  3     -0.00000125
                               4     -0.00000069
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.75201530

     ex.-cor. contribution :   0   -130.05455743  1     -0.00007234
                               2     -0.00000553  3     -0.00000083
                               4      0.00175941
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05287671

     eff. pot. contribution     :  -2703.61968374
     total double counting contribution                 :  -1410.92054515

   Total contribution of atom  5 = -3309.41515540
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.55953064 p =  -428.67315616

       valence  contribution :  s =    -0.27755459 p =    -0.19122154
                                d =    -1.79429755
                                ns      0.00119026
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.49457021
                                   band energy per atom :   -2.2618834147

     coulomb  contribution :   0   1422.75232844  1     -0.00010353
                               2      0.00000396  3     -0.00000125
                               4     -0.00000070
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.75222692

     ex.-cor. contribution :   0   -130.05456569  1     -0.00007237
                               2     -0.00000553  3     -0.00000084
                               4      0.00175962
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05288481

     eff. pot. contribution     :  -2703.61994349
     total double counting contribution                 :  -1410.92060137

   Total contribution of atom  6 = -3309.41517159
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.55953984 p =  -428.67317520

       valence  contribution :  s =    -0.27754957 p =    -0.19122433
                                d =    -1.79431145
                                ns      0.00119014
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.49461024
                                   band energy per atom :   -2.2618952071

     coulomb  contribution :   0   1422.75211679  1     -0.00010351
                               2      0.00000396  3     -0.00000125
                               4     -0.00000069
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.75201530

     ex.-cor. contribution :   0   -130.05455743  1     -0.00007234
                               2     -0.00000553  3     -0.00000083
                               4      0.00175941
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05287671

     eff. pot. contribution     :  -2703.61968374
     total double counting contribution                 :  -1410.92054515

   Total contribution of atom  7 = -3309.41515540
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.55953984 p =  -428.67317520

       valence  contribution :  s =    -0.27754957 p =    -0.19122433
                                d =    -1.79431145
                                ns      0.00119014
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.49461024
                                   band energy per atom :   -2.2618952071

     coulomb  contribution :   0   1422.75211679  1     -0.00010351
                               2      0.00000396  3     -0.00000125
                               4     -0.00000069
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.75201530

     ex.-cor. contribution :   0   -130.05455743  1     -0.00007234
                               2     -0.00000553  3     -0.00000083
                               4      0.00175941
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05287671

     eff. pot. contribution     :  -2703.61968374
     total double counting contribution                 :  -1410.92054515

   Total contribution of atom  8 = -3309.41515540
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.55953064 p =  -428.67315616

       valence  contribution :  s =    -0.27755459 p =    -0.19122154
                                d =    -1.79429755
                                ns      0.00119026
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.49457021
                                   band energy per atom :   -2.2618834147

     coulomb  contribution :   0   1422.75232844  1     -0.00010353
                               2      0.00000396  3     -0.00000125
                               4     -0.00000070
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.75222692

     ex.-cor. contribution :   0   -130.05456569  1     -0.00007237
                               2     -0.00000553  3     -0.00000084
                               4      0.00175962
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05288481

     eff. pot. contribution     :  -2703.61994349
     total double counting contribution                 :  -1410.92060137

   Total contribution of atom  9 = -3309.41517159
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.55953984 p =  -428.67317520

       valence  contribution :  s =    -0.27754957 p =    -0.19122433
                                d =    -1.79431145
                                ns      0.00119014
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.49461024
                                   band energy per atom :   -2.2618952071

     coulomb  contribution :   0   1422.75211679  1     -0.00010351
                               2      0.00000396  3     -0.00000125
                               4     -0.00000069
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.75201530

     ex.-cor. contribution :   0   -130.05455743  1     -0.00007234
                               2     -0.00000553  3     -0.00000083
                               4      0.00175941
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05287671

     eff. pot. contribution     :  -2703.61968374
     total double counting contribution                 :  -1410.92054515

   Total contribution of atom 10 = -3309.41515540
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.55953984 p =  -428.67317520

       valence  contribution :  s =    -0.27754957 p =    -0.19122433
                                d =    -1.79431145
                                ns      0.00119014
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.49461024
                                   band energy per atom :   -2.2618952071

     coulomb  contribution :   0   1422.75211679  1     -0.00010351
                               2      0.00000396  3     -0.00000125
                               4     -0.00000069
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.75201530

     ex.-cor. contribution :   0   -130.05455743  1     -0.00007234
                               2     -0.00000553  3     -0.00000083
                               4      0.00175941
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05287671

     eff. pot. contribution     :  -2703.61968374
     total double counting contribution                 :  -1410.92054515

   Total contribution of atom 11 = -3309.41515540
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.55953984 p =  -428.67317520

       valence  contribution :  s =    -0.27754957 p =    -0.19122433
                                d =    -1.79431145
                                ns      0.00119014
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.49461024
                                   band energy per atom :   -2.2618952071

     coulomb  contribution :   0   1422.75211679  1     -0.00010351
                               2      0.00000396  3     -0.00000125
                               4     -0.00000069
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.75201530

     ex.-cor. contribution :   0   -130.05455743  1     -0.00007234
                               2     -0.00000553  3     -0.00000083
                               4      0.00175941
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05287671

     eff. pot. contribution     :  -2703.61968374
     total double counting contribution                 :  -1410.92054515

   Total contribution of atom 12 = -3309.41515540
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.55953064 p =  -428.67315616

       valence  contribution :  s =    -0.27755459 p =    -0.19122154
                                d =    -1.79429755
                                ns      0.00119026
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.49457021
                                   band energy per atom :   -2.2618834147

     coulomb  contribution :   0   1422.75232844  1     -0.00010353
                               2      0.00000396  3     -0.00000125
                               4     -0.00000070
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.75222692

     ex.-cor. contribution :   0   -130.05456569  1     -0.00007237
                               2     -0.00000553  3     -0.00000084
                               4      0.00175962
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05288481

     eff. pot. contribution     :  -2703.61994349
     total double counting contribution                 :  -1410.92060137

   Total contribution of atom 13 = -3309.41517159
                                   sum of band energies :  -29.4941122553
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.44819162
                                eV  :  -585354.82560552
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:17:26:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            6
10.11.2023 12:17:26:  >>>>>>>>>>>>>>>>>>>>>  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   1062.0252643506512     
 Born           1   1.5641222139761945E-002
 Born           2   1.7424095998611615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2231281791276087     
 Born           1   2.0014456353492284E-002
 Born           2   2.9094582673751675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7353889935883759     
 Born           1   1.9325284819330182E-002
 Born           2   2.7267281505623542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7353254233098059     
 Born           1   1.9325284819313747E-002
 Born           2   2.7267281514155230E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4698018959406571     
 Born           1   1.9325284819329994E-002
 Born           2   2.7267281510252136E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7353623799125351     
 Born           1   2.0014456353485349E-002
 Born           2   2.9094582668756715E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4706878068342260     
 Born           1   1.9325284819312533E-002
 Born           2   2.7267281525239137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4706242365554996     
 Born           1   1.9325284819307419E-002
 Born           2   2.7267281485238911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4706878032216197     
 Born           1   2.0014456353472387E-002
 Born           2   2.9094582680077371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7353889935882947     
 Born           1   1.9325284819349454E-002
 Born           2   2.7267281498743859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4698018959397645     
 Born           1   1.9325284819326841E-002
 Born           2   2.7267281500001750E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7353254233101367     
 Born           1   1.9325284819329443E-002
 Born           2   2.7267281508733409E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7353623799124458     
 Born           1   2.0014456353485460E-002
 Born           2   2.9094582673602574E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1112.9651134208439     
 Born           1   1.5641222139761945E-002
 Born           2   1.7424095998611615E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6306476271220616     
 Born           1   2.0014456353492284E-002
 Born           2   2.9094582673751675E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7353889935883759     
 Born           1   1.9325284819330182E-002
 Born           2   2.7267281505623542E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7353254233098059     
 Born           1   1.9325284819313747E-002
 Born           2   2.7267281514155230E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4698018959406571     
 Born           1   1.9325284819329994E-002
 Born           2   2.7267281510252136E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7353623799125351     
 Born           1   2.0014456353485349E-002
 Born           2   2.9094582668756715E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4706878068342260     
 Born           1   1.9325284819312533E-002
 Born           2   2.7267281525239137E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4706242365554996     
 Born           1   1.9325284819307419E-002
 Born           2   2.7267281485238911E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4706878032216197     
 Born           1   2.0014456353472387E-002
 Born           2   2.9094582680077371E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7353889935882947     
 Born           1   1.9325284819349454E-002
 Born           2   2.7267281498743859E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4698018959397645     
 Born           1   1.9325284819326841E-002
 Born           2   2.7267281500001750E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7353254233101367     
 Born           1   1.9325284819329443E-002
 Born           2   2.7267281508733409E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7353623799124458     
 Born           1   2.0014456353485460E-002
 Born           2   2.9094582673602574E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.325877766593862     
 Born           1   1.5493154229888107E-002
 Born           2   1.7230443659907121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1535784407761742     
 Born           1   1.9828259929372632E-002
 Born           2   2.8780298829771087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7288883151863317     
 Born           1   1.9145561692566697E-002
 Born           2   2.6972455004550044E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7288247953653832     
 Born           1   1.9145561692555147E-002
 Born           2   2.6972455014326895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4568026453399376     
 Born           1   1.9145561692575773E-002
 Born           2   2.6972454987832090E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7288617799460924     
 Born           1   1.9828259929363243E-002
 Born           2   2.8780298835300271E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4576865788951272     
 Born           1   1.9145561692540829E-002
 Born           2   2.6972455019094189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4576230590703370     
 Born           1   1.9145561692561236E-002
 Born           2   2.6972454994286502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4576865752981245     
 Born           1   1.9828259929371258E-002
 Born           2   2.8780298841861869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7288883151862557     
 Born           1   1.9145561692572047E-002
 Born           2   2.6972454982850818E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4568026453390504     
 Born           1   1.9145561692564254E-002
 Born           2   2.6972454996185241E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7288247953657110     
 Born           1   1.9145561692576099E-002
 Born           2   2.6972454991249607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7288617799460080     
 Born           1   1.9828259929389091E-002
 Born           2   2.8780298820958729E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1108.9289666789302     
 Born           1   1.5493154229888107E-002
 Born           2   1.7230443659907121E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5574634018075795     
 Born           1   1.9828259929372632E-002
 Born           2   2.8780298829771087E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7288883151863317     
 Born           1   1.9145561692566697E-002
 Born           2   2.6972455004550044E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7288247953653832     
 Born           1   1.9145561692555147E-002
 Born           2   2.6972455014326895E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4568026453399376     
 Born           1   1.9145561692575773E-002
 Born           2   2.6972454987832090E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7288617799460924     
 Born           1   1.9828259929363243E-002
 Born           2   2.8780298835300271E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4576865788951272     
 Born           1   1.9145561692540829E-002
 Born           2   2.6972455019094189E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4576230590703370     
 Born           1   1.9145561692561236E-002
 Born           2   2.6972454994286502E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4576865752981245     
 Born           1   1.9828259929371258E-002
 Born           2   2.8780298841861869E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7288883151862557     
 Born           1   1.9145561692572047E-002
 Born           2   2.6972454982850818E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4568026453390504     
 Born           1   1.9145561692564254E-002
 Born           2   2.6972454996185241E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7288247953657110     
 Born           1   1.9145561692576099E-002
 Born           2   2.6972454991249607E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7288617799460080     
 Born           1   1.9828259929389091E-002
 Born           2   2.8780298820958729E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   67.000123721480591     
 Born           1   1.5185560863474914E-002
 Born           2   1.6840073026131557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0099384328714374     
 Born           1   1.9439754452323370E-002
 Born           2   2.8138508745934442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7158835027051529     
 Born           1   1.8770717971039227E-002
 Born           2   2.6371084236310536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7158200772200103     
 Born           1   1.8770717971027341E-002
 Born           2   2.6371084245656277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4307972091843109     
 Born           1   1.8770717971032892E-002
 Born           2   2.6371084247140462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7158571196165511     
 Born           1   1.9439754452311143E-002
 Born           2   2.8138508741573791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4316772003597213     
 Born           1   1.8770717970998170E-002
 Born           2   2.6371084268898295E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4316137748624929     
 Born           1   1.8770717970998951E-002
 Born           2   2.6371084273042997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4316771967947757     
 Born           1   1.9439754452325830E-002
 Born           2   2.8138508733296284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7158835027050734     
 Born           1   1.8770717971024874E-002
 Born           2   2.6371084240088956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4307972091834289     
 Born           1   1.8770717971015264E-002
 Born           2   2.6371084238399526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7158200772203398     
 Born           1   1.8770717971032694E-002
 Born           2   2.6371084240003620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7158571196164627     
 Born           1   1.9439754452334503E-002
 Born           2   2.8138508734796203E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.3377678160061     
 Born           1   1.5185560863474914E-002
 Born           2   1.6840073026131557E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4064422099791489     
 Born           1   1.9439754452323370E-002
 Born           2   2.8138508745934442E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7158835027051529     
 Born           1   1.8770717971039227E-002
 Born           2   2.6371084236310536E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7158200772200103     
 Born           1   1.8770717971027341E-002
 Born           2   2.6371084245656277E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4307972091843109     
 Born           1   1.8770717971032892E-002
 Born           2   2.6371084247140462E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7158571196165511     
 Born           1   1.9439754452311143E-002
 Born           2   2.8138508741573791E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4316772003597213     
 Born           1   1.8770717970998170E-002
 Born           2   2.6371084268898295E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4316137748624929     
 Born           1   1.8770717970998951E-002
 Born           2   2.6371084273042997E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4316771967947757     
 Born           1   1.9439754452325830E-002
 Born           2   2.8138508733296284E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7158835027050734     
 Born           1   1.8770717971024874E-002
 Born           2   2.6371084240088956E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4307972091834289     
 Born           1   1.8770717971015264E-002
 Born           2   2.6371084238399526E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7158200772203398     
 Born           1   1.8770717971032694E-002
 Born           2   2.6371084240003620E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7158571196164627     
 Born           1   1.9439754452334503E-002
 Born           2   2.8138508734796203E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.790763340008965     
 Born           1   1.5075952251146456E-002
 Born           2   1.6704651070413793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9608908699549863     
 Born           1   1.9301207939399573E-002
 Born           2   2.7915898813139709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7094070335251490     
 Born           1   1.8637025601634161E-002
 Born           2   2.6162460351585056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7093436246179694     
 Born           1   1.8637025601632003E-002
 Born           2   2.6162460353144227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4178463504653278     
 Born           1   1.8637025601649714E-002
 Born           2   2.6162460367546759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7093807920540716     
 Born           1   1.9301207939386725E-002
 Born           2   2.7915898801582954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4187244201626177     
 Born           1   1.8637025601622812E-002
 Born           2   2.6162460357598502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4186610112401086     
 Born           1   1.8637025601623794E-002
 Born           2   2.6162460365653020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4187244166190700     
 Born           1   1.9301207939402980E-002
 Born           2   2.7915898838362507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7094070335250673     
 Born           1   1.8637025601657302E-002
 Born           2   2.6162460336410641E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4178463504644450     
 Born           1   1.8637025601655244E-002
 Born           2   2.6162460343900465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7093436246182949     
 Born           1   1.8637025601649791E-002
 Born           2   2.6162460333883138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7093807920539827     
 Born           1   1.9301207939383346E-002
 Born           2   2.7915898810252486E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.5122863244640     
 Born           1   1.5075952251146456E-002
 Born           2   1.6704651070413793E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3546172358273907     
 Born           1   1.9301207939399573E-002
 Born           2   2.7915898813139709E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7094070335251490     
 Born           1   1.8637025601634161E-002
 Born           2   2.6162460351585056E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7093436246179694     
 Born           1   1.8637025601632003E-002
 Born           2   2.6162460353144227E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4178463504653278     
 Born           1   1.8637025601649714E-002
 Born           2   2.6162460367546759E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7093807920540716     
 Born           1   1.9301207939386725E-002
 Born           2   2.7915898801582954E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4187244201626177     
 Born           1   1.8637025601622812E-002
 Born           2   2.6162460357598502E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4186610112401086     
 Born           1   1.8637025601623794E-002
 Born           2   2.6162460365653020E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4187244166190700     
 Born           1   1.9301207939402980E-002
 Born           2   2.7915898838362507E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7094070335250673     
 Born           1   1.8637025601657302E-002
 Born           2   2.6162460336410641E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4178463504644450     
 Born           1   1.8637025601655244E-002
 Born           2   2.6162460343900465E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7093436246182949     
 Born           1   1.8637025601649791E-002
 Born           2   2.6162460333883138E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7093807920539827     
 Born           1   1.9301207939383346E-002
 Born           2   2.7915898810252486E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.7094070335251650     
 Born           1   1.5097593527093063E-002
 Born           2   1.6744492824818035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9745055296423013     
 Born           1   1.9329073734813164E-002
 Born           2   2.7985191752128099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7013167454388087     
 Born           1   1.8663774195651885E-002
 Born           2   2.6226986970342167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7012532775696099     
 Born           1   1.8663774195640175E-002
 Born           2   2.6226986966852696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4016683849581275     
 Born           1   1.8663774195667230E-002
 Born           2   2.6226986971311708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7012908762695589     
 Born           1   1.9329073734790720E-002
 Born           2   2.7985191776412375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4025441572892658     
 Born           1   1.8663774195654976E-002
 Born           2   2.6226986977730663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4024806894048014     
 Born           1   1.8663774195635644E-002
 Born           2   2.6226986964457335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4025441537864394     
 Born           1   1.9329073734818368E-002
 Born           2   2.7985191748642864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7013167454387275     
 Born           1   1.8663774195679550E-002
 Born           2   2.6226986958084076E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4016683849572411     
 Born           1   1.8663774195661530E-002
 Born           2   2.6226986953879140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7012532775699376     
 Born           1   1.8663774195662317E-002
 Born           2   2.6226986955204482E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7012908762694745     
 Born           1   1.9329073734804945E-002
 Born           2   2.7985191754226437E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.7401178920118     
 Born           1   1.5097593527093063E-002
 Born           2   1.6744492824818035E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3676376484158492     
 Born           1   1.9329073734813164E-002
 Born           2   2.7985191752128099E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7013167454388087     
 Born           1   1.8663774195651885E-002
 Born           2   2.6226986970342167E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7012532775696099     
 Born           1   1.8663774195640175E-002
 Born           2   2.6226986966852696E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4016683849581275     
 Born           1   1.8663774195667230E-002
 Born           2   2.6226986971311708E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7012908762695589     
 Born           1   1.9329073734790720E-002
 Born           2   2.7985191776412375E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4025441572892658     
 Born           1   1.8663774195654976E-002
 Born           2   2.6226986977730663E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4024806894048014     
 Born           1   1.8663774195635644E-002
 Born           2   2.6226986964457335E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4025441537864394     
 Born           1   1.9329073734818368E-002
 Born           2   2.7985191748642864E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7013167454387275     
 Born           1   1.8663774195679550E-002
 Born           2   2.6226986958084076E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4016683849572411     
 Born           1   1.8663774195661530E-002
 Born           2   2.6226986953879140E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7012532775699376     
 Born           1   1.8663774195662317E-002
 Born           2   2.6226986955204482E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7012908762694745     
 Born           1   1.9329073734804945E-002
 Born           2   2.7985191754226437E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.9409222856856623     
 Born           1   1.5137434368966080E-002
 Born           2   1.6817317458651121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9993982723316139     
 Born           1   1.9380359803472649E-002
 Born           2   2.8111777013933453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6869333825698600     
 Born           1   1.8713009433845764E-002
 Born           2   2.6344872756522909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6868698115961305     
 Born           1   1.8713009433842766E-002
 Born           2   2.6344872760740106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3729063032146422     
 Born           1   1.8713009433867611E-002
 Born           2   2.6344872771599590E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6869081738157758     
 Born           1   1.9380359803462817E-002
 Born           2   2.8111777037643816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3737779887902306     
 Born           1   1.8713009433826318E-002
 Born           2   2.6344872767627636E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3737144178013301     
 Born           1   1.8713009433855090E-002
 Born           2   2.6344872778907581E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3737779853595962     
 Born           1   1.9380359803463434E-002
 Born           2   2.8111777040741469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6869333825697814     
 Born           1   1.8713009433857425E-002
 Born           2   2.6344872783195719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3729063032137603     
 Born           1   1.8713009433847193E-002
 Born           2   2.6344872782563517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6868698115964502     
 Born           1   1.8713009433845375E-002
 Born           2   2.6344872767462759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6869081738156910     
 Born           1   1.9380359803472930E-002
 Born           2   2.8111777045314068E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.8266970732502     
 Born           1   1.5137434368966080E-002
 Born           2   1.6817317458651121E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3914631685669612     
 Born           1   1.9380359803472649E-002
 Born           2   2.8111777013933453E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6869333825698600     
 Born           1   1.8713009433845764E-002
 Born           2   2.6344872756522909E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6868698115961305     
 Born           1   1.8713009433842766E-002
 Born           2   2.6344872760740106E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3729063032146422     
 Born           1   1.8713009433867611E-002
 Born           2   2.6344872771599590E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6869081738157758     
 Born           1   1.9380359803462817E-002
 Born           2   2.8111777037643816E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3737779887902306     
 Born           1   1.8713009433826318E-002
 Born           2   2.6344872767627636E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3737144178013301     
 Born           1   1.8713009433855090E-002
 Born           2   2.6344872778907581E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3737779853595962     
 Born           1   1.9380359803463434E-002
 Born           2   2.8111777040741469E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6869333825697814     
 Born           1   1.8713009433857425E-002
 Born           2   2.6344872783195719E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3729063032137603     
 Born           1   1.8713009433847193E-002
 Born           2   2.6344872782563517E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6868698115964502     
 Born           1   1.8713009433845375E-002
 Born           2   2.6344872767462759E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6869081738156910     
 Born           1   1.9380359803472930E-002
 Born           2   2.8111777045314068E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.7791374733868457     
 Born           1   1.5197046566772331E-002
 Born           2   1.6925125475952990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0362657644442574     
 Born           1   1.9457066012350518E-002
 Born           2   2.8299011193374344E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6665422122073283     
 Born           1   1.8786660129314431E-002
 Born           2   2.6519256587760944E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6664784988212853     
 Born           1   1.8786660129300938E-002
 Born           2   2.6519256601457521E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3321305519527318     
 Born           1   1.8786660129334710E-002
 Born           2   2.6519256580862796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6665179364956657     
 Born           1   1.9457066012364178E-002
 Born           2   2.8299011179316792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3329964385939901     
 Born           1   1.8786660129276826E-002
 Born           2   2.6519256586950934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3329327251929115     
 Born           1   1.8786660129279788E-002
 Born           2   2.6519256595289726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3329964352652359     
 Born           1   1.9457066012355966E-002
 Born           2   2.8299011196361307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6665422122072480     
 Born           1   1.8786660129301750E-002
 Born           2   2.6519256588057860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3321305519518560     
 Born           1   1.8786660129281523E-002
 Born           2   2.6519256589234351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6664784988215930     
 Born           1   1.8786660129295592E-002
 Born           2   2.6519256586824495E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6665179364955818     
 Born           1   1.9457066012362290E-002
 Born           2   2.8299011186177548E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.8954110354218     
 Born           1   1.5197046566772331E-002
 Born           2   1.6925125475952990E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4267921773899737     
 Born           1   1.9457066012350518E-002
 Born           2   2.8299011193374344E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6665422122073283     
 Born           1   1.8786660129314431E-002
 Born           2   2.6519256587760944E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6664784988212853     
 Born           1   1.8786660129300938E-002
 Born           2   2.6519256601457521E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3321305519527318     
 Born           1   1.8786660129334710E-002
 Born           2   2.6519256580862796E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6665179364956657     
 Born           1   1.9457066012364178E-002
 Born           2   2.8299011179316792E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3329964385939901     
 Born           1   1.8786660129276826E-002
 Born           2   2.6519256586950934E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3329327251929115     
 Born           1   1.8786660129279788E-002
 Born           2   2.6519256595289726E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3329964352652359     
 Born           1   1.9457066012355966E-002
 Born           2   2.8299011196361307E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6665422122072480     
 Born           1   1.8786660129301750E-002
 Born           2   2.6519256588057860E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3321305519518560     
 Born           1   1.8786660129281523E-002
 Born           2   2.6519256589234351E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6664784988215930     
 Born           1   1.8786660129295592E-002
 Born           2   2.6519256586824495E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6665179364955818     
 Born           1   1.9457066012362290E-002
 Born           2   2.8299011186177548E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.5023640929689392     
 Born           1   1.5278710312236666E-002
 Born           2   1.7070830916609753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0861226221618594     
 Born           1   1.9562093334865745E-002
 Born           2   2.8551784109171508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6405468600080391     
 Born           1   1.8887524064513772E-002
 Born           2   2.6754710908163851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6404829714197220     
 Born           1   1.8887524064504689E-002
 Born           2   2.6754710908439929E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2801482577143535     
 Born           1   1.8887524064531848E-002
 Born           2   2.6754710888661649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6405237683620295     
 Born           1   1.9562093334901255E-002
 Born           2   2.8551784070519853E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2810067429304448     
 Born           1   1.8887524064509893E-002
 Born           2   2.6754710887019395E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2809428543272707     
 Born           1   1.8887524064519195E-002
 Born           2   2.6754710875983087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2810067397308087     
 Born           1   1.9562093334863886E-002
 Born           2   2.8551784109736675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6405468600079565     
 Born           1   1.8887524064529256E-002
 Born           2   2.6754710898319089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2801482577134848     
 Born           1   1.8887524064501834E-002
 Born           2   2.6754710895744955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6404829714200306     
 Born           1   1.8887524064504512E-002
 Born           2   2.6754710909420421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6405237683619407     
 Born           1   1.9562093334881601E-002
 Born           2   2.8551784090582794E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.1211849780327     
 Born           1   1.5278710312236666E-002
 Born           2   1.7070830916609753E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4746391127991449     
 Born           1   1.9562093334865745E-002
 Born           2   2.8551784109171508E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6405468600080391     
 Born           1   1.8887524064513772E-002
 Born           2   2.6754710908163851E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6404829714197220     
 Born           1   1.8887524064504689E-002
 Born           2   2.6754710908439929E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2801482577143535     
 Born           1   1.8887524064531848E-002
 Born           2   2.6754710888661649E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6405237683620295     
 Born           1   1.9562093334901255E-002
 Born           2   2.8551784070519853E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2810067429304448     
 Born           1   1.8887524064509893E-002
 Born           2   2.6754710887019395E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2809428543272707     
 Born           1   1.8887524064519195E-002
 Born           2   2.6754710875983087E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2810067397308087     
 Born           1   1.9562093334863886E-002
 Born           2   2.8551784109736675E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6405468600079565     
 Born           1   1.8887524064529256E-002
 Born           2   2.6754710898319089E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2801482577134848     
 Born           1   1.8887524064501834E-002
 Born           2   2.6754710895744955E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6404829714200306     
 Born           1   1.8887524064504512E-002
 Born           2   2.6754710909420421E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6405237683619407     
 Born           1   1.9562093334881601E-002
 Born           2   2.8551784090582794E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.995137202686887     
 Born           1   1.5385442539087186E-002
 Born           2   1.7258321228037059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1503179367184151     
 Born           1   1.9699280060291476E-002
 Born           2   2.8876623432835503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6094526694681397     
 Born           1   1.9019302666241484E-002
 Born           2   2.7057338750232158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6093885805938704     
 Born           1   1.9019302666223516E-002
 Born           2   2.7057338768641454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2179699506250010     
 Born           1   1.9019302666242542E-002
 Born           2   2.7057338767121413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6094309862843210     
 Born           1   1.9699280060310350E-002
 Born           2   2.8876623421680150E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2188195698744977     
 Born           1   1.9019302666237345E-002
 Born           2   2.7057338755052975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2187554809855854     
 Born           1   1.9019302666200881E-002
 Born           2   2.7057338760288977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2188195668281931     
 Born           1   1.9699280060320342E-002
 Born           2   2.8876623406940127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6094526694680620     
 Born           1   1.9019302666218887E-002
 Born           2   2.7057338751766010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2179699506241493     
 Born           1   1.9019302666213732E-002
 Born           2   2.7057338752165664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6093885805941688     
 Born           1   1.9019302666244794E-002
 Born           2   2.7057338740036331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6094309862842375     
 Born           1   1.9699280060297399E-002
 Born           2   2.8876623412055007E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.7245583759880     
 Born           1   1.5385442539087186E-002
 Born           2   1.7258321228037059E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5363470928078726     
 Born           1   1.9699280060291476E-002
 Born           2   2.8876623432835503E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6094526694681397     
 Born           1   1.9019302666241484E-002
 Born           2   2.7057338750232158E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6093885805938704     
 Born           1   1.9019302666223516E-002
 Born           2   2.7057338768641454E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2179699506250010     
 Born           1   1.9019302666242542E-002
 Born           2   2.7057338767121413E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6094309862843210     
 Born           1   1.9699280060310350E-002
 Born           2   2.8876623421680150E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2188195698744977     
 Born           1   1.9019302666237345E-002
 Born           2   2.7057338755052975E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2187554809855854     
 Born           1   1.9019302666200881E-002
 Born           2   2.7057338760288977E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2188195668281931     
 Born           1   1.9699280060320342E-002
 Born           2   2.8876623406940127E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6094526694680620     
 Born           1   1.9019302666218887E-002
 Born           2   2.7057338751766010E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2179699506241493     
 Born           1   1.9019302666213732E-002
 Born           2   2.7057338752165664E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6093885805941688     
 Born           1   1.9019302666244794E-002
 Born           2   2.7057338740036331E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6094309862842375     
 Born           1   1.9699280060297399E-002
 Born           2   2.8876623412055007E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.205595718948526     
 Born           1   1.5521022546159167E-002
 Born           2   1.7492517821945016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2305420952419457     
 Born           1   1.9873434690605034E-002
 Born           2   2.9281799257019038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5738474561968259     
 Born           1   1.9186632452280524E-002
 Born           2   2.7434871323048552E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5737831503253203     
 Born           1   1.9186632452257657E-002
 Born           2   2.7434871334989260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1467710785513887     
 Born           1   1.9186632452267587E-002
 Born           2   2.7434871313069165E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5738273754063821     
 Born           1   1.9873434690601391E-002
 Born           2   2.9281799256461500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1476105285550204     
 Born           1   1.9186632452259267E-002
 Born           2   2.7434871340545813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1475462226691171     
 Born           1   1.9186632452253979E-002
 Born           2   2.7434871335436734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1476105256827918     
 Born           1   1.9873434690606546E-002
 Born           2   2.9281799252569262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5738474561967517     
 Born           1   1.9186632452266039E-002
 Born           2   2.7434871319731761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1467710785505512     
 Born           1   1.9186632452254979E-002
 Born           2   2.7434871322720875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5737831503256086     
 Born           1   1.9186632452285857E-002
 Born           2   2.7434871328334068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5738273754063026     
 Born           1   1.9873434690620046E-002
 Born           2   2.9281799265233048E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1050.9651927439168     
 Born           1   1.5521022546159167E-002
 Born           2   1.7492517821945016E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6135890229553276     
 Born           1   1.9873434690605034E-002
 Born           2   2.9281799257019038E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5738474561968259     
 Born           1   1.9186632452280524E-002
 Born           2   2.7434871323048552E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5737831503253203     
 Born           1   1.9186632452257657E-002
 Born           2   2.7434871334989260E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1467710785513887     
 Born           1   1.9186632452267587E-002
 Born           2   2.7434871313069165E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5738273754063821     
 Born           1   1.9873434690601391E-002
 Born           2   2.9281799256461500E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1476105285550204     
 Born           1   1.9186632452259267E-002
 Born           2   2.7434871340545813E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1475462226691171     
 Born           1   1.9186632452253979E-002
 Born           2   2.7434871335436734E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1476105256827918     
 Born           1   1.9873434690606546E-002
 Born           2   2.9281799252569262E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5738474561967517     
 Born           1   1.9186632452266039E-002
 Born           2   2.7434871319731761E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1467710785505512     
 Born           1   1.9186632452254979E-002
 Born           2   2.7434871322720875E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5737831503256086     
 Born           1   1.9186632452285857E-002
 Born           2   2.7434871328334068E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5738273754063026     
 Born           1   1.9873434690620046E-002
 Born           2   2.9281799265233048E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   16.108244858543035     
 Born           1   1.5690015229262225E-002
 Born           2   1.7779440091474043E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3288136008019062     
 Born           1   2.0090366334145987E-002
 Born           2   2.9777437533342408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5343765066983521     
 Born           1   1.9395113994817987E-002
 Born           2   2.7896772796519840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5343119756731975     
 Born           1   1.9395113994810892E-002
 Born           2   2.7896772792486614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0678420121804910     
 Born           1   1.9395113994805063E-002
 Born           2   2.7896772814667399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5343581892246863     
 Born           1   2.0090366334142608E-002
 Born           2   2.9777437531928260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0686701675313586     
 Born           1   1.9395113994799571E-002
 Born           2   2.7896772823220216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0686056364920864     
 Born           1   1.9395113994806690E-002
 Born           2   2.7896772811960041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0686701648502233     
 Born           1   2.0090366334138739E-002
 Born           2   2.9777437538255115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5343765066982784     
 Born           1   1.9395113994804224E-002
 Born           2   2.7896772825736263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0678420121796632     
 Born           1   1.9395113994799949E-002
 Born           2   2.7896772820322407E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5343119756734804     
 Born           1   1.9395113994820880E-002
 Born           2   2.7896772803281158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5343581892246045     
 Born           1   2.0090366334153096E-002
 Born           2   2.9777437524652823E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.1341143434565     
 Born           1   1.5690015229262225E-002
 Born           2   1.7779440091474043E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7083458615973681     
 Born           1   2.0090366334145987E-002
 Born           2   2.9777437533342408E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5343765066983521     
 Born           1   1.9395113994817987E-002
 Born           2   2.7896772796519840E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5343119756731975     
 Born           1   1.9395113994810892E-002
 Born           2   2.7896772792486614E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0678420121804910     
 Born           1   1.9395113994805063E-002
 Born           2   2.7896772814667399E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5343581892246863     
 Born           1   2.0090366334142608E-002
 Born           2   2.9777437531928260E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0686701675313586     
 Born           1   1.9395113994799571E-002
 Born           2   2.7896772823220216E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0686056364920864     
 Born           1   1.9395113994806690E-002
 Born           2   2.7896772811960041E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0686701648502233     
 Born           1   2.0090366334138739E-002
 Born           2   2.9777437538255115E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5343765066982784     
 Born           1   1.9395113994804224E-002
 Born           2   2.7896772825736263E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0678420121796632     
 Born           1   1.9395113994799949E-002
 Born           2   2.7896772820322407E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5343119756734804     
 Born           1   1.9395113994820880E-002
 Born           2   2.7896772803281158E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5343581892246045     
 Born           1   2.0090366334153096E-002
 Born           2   2.9777437524652823E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.700994802785782     
 Born           1   1.5897782014655002E-002
 Born           2   1.8126262258804987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4474192451302503     
 Born           1   2.0356900593232450E-002
 Born           2   3.0375623051949134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4917096009329538     
 Born           1   1.9651326816609315E-002
 Born           2   2.8454335996114306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4916448449959567     
 Born           1   1.9651326816599323E-002
 Born           2   2.8454335993575622E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9825221003960412     
 Born           1   1.9651326816617597E-002
 Born           2   2.8454335973041274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4916931734835610     
 Born           1   2.0356900593251015E-002
 Born           2   3.0375623064332058E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9833380209101268     
 Born           1   1.9651326816584620E-002
 Born           2   2.8454336009283076E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9832732649593181     
 Born           1   1.9651326816595840E-002
 Born           2   2.8454335999626626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9833380184332441     
 Born           1   2.0356900593238369E-002
 Born           2   3.0375623044317242E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4917096009328787     
 Born           1   1.9651326816624532E-002
 Born           2   2.8454336000319292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9825221003952258     
 Born           1   1.9651326816602144E-002
 Born           2   2.8454336008807535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4916448449962250     
 Born           1   1.9651326816617128E-002
 Born           2   2.8454335976938239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4916931734834784     
 Born           1   2.0356900593238952E-002
 Born           2   3.0375623058446683E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.5445112107234     
 Born           1   1.5897782014655002E-002
 Born           2   1.8126262258804987E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8228340529723761     
 Born           1   2.0356900593232450E-002
 Born           2   3.0375623051949134E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4917096009329538     
 Born           1   1.9651326816609315E-002
 Born           2   2.8454335996114306E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4916448449959567     
 Born           1   1.9651326816599323E-002
 Born           2   2.8454335993575622E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9825221003960412     
 Born           1   1.9651326816617597E-002
 Born           2   2.8454335973041274E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4916931734835610     
 Born           1   2.0356900593251015E-002
 Born           2   3.0375623064332058E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9833380209101268     
 Born           1   1.9651326816584620E-002
 Born           2   2.8454336009283076E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9832732649593181     
 Born           1   1.9651326816595840E-002
 Born           2   2.8454335999626626E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9833380184332441     
 Born           1   2.0356900593238369E-002
 Born           2   3.0375623044317242E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4917096009328787     
 Born           1   1.9651326816624532E-002
 Born           2   2.8454336000319292E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9825221003952258     
 Born           1   1.9651326816602144E-002
 Born           2   2.8454336008807535E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4916448449962250     
 Born           1   1.9651326816617128E-002
 Born           2   2.8454335976938239E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4916931734834784     
 Born           1   2.0356900593238952E-002
 Born           2   3.0375623058446683E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   19.008832535204288     
 Born           1   1.6150460218773355E-002
 Born           2   1.8541338335412683E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5887567335660124     
 Born           1   2.0680857530808332E-002
 Born           2   3.1090454223442532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4786453241116830     
 Born           1   1.9962807635707649E-002
 Born           2   2.9120732044468703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4464313474468717     
 Born           1   1.9962807635698149E-002
 Born           2   2.9120732042908254E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9625232448152818     
 Born           1   1.9962807635698451E-002
 Born           2   2.9120732039076633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4838779447589427     
 Born           1   2.0680857530825016E-002
 Born           2   3.1090454182691289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8929132246724478     
 Born           1   1.9962807635693323E-002
 Born           2   2.9120732041120923E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9625232448108498     
 Born           1   1.9962807635707309E-002
 Born           2   2.9120732034706316E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8929132224091711     
 Born           1   2.0680857530813800E-002
 Born           2   3.1090454221284990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4786453241119810     
 Born           1   1.9962807635705820E-002
 Born           2   2.9120732052350595E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9625232448144043     
 Born           1   1.9962807635697168E-002
 Born           2   2.9120732048739809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4464313474471266     
 Born           1   1.9962807635711146E-002
 Born           2   2.9120732037891604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4838779447589410     
 Born           1   2.0680857530813029E-002
 Born           2   3.1090454192788138E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.5206610364138     
 Born           1   1.6150460218773355E-002
 Born           2   1.8541338335412683E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9593293222023904     
 Born           1   2.0680857530808332E-002
 Born           2   3.1090454223442532E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4786453241116830     
 Born           1   1.9962807635707649E-002
 Born           2   2.9120732044468703E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4464313474468717     
 Born           1   1.9962807635698149E-002
 Born           2   2.9120732042908254E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9625232448152818     
 Born           1   1.9962807635698451E-002
 Born           2   2.9120732039076633E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4838779447589427     
 Born           1   2.0680857530825016E-002
 Born           2   3.1090454182691289E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8929132246724478     
 Born           1   1.9962807635693323E-002
 Born           2   2.9120732041120923E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9625232448108498     
 Born           1   1.9962807635707309E-002
 Born           2   2.9120732034706316E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8929132224091711     
 Born           1   2.0680857530813800E-002
 Born           2   3.1090454221284990E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4786453241119810     
 Born           1   1.9962807635705820E-002
 Born           2   2.9120732052350595E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9625232448144043     
 Born           1   1.9962807635697168E-002
 Born           2   2.9120732048739809E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4464313474471266     
 Born           1   1.9962807635711146E-002
 Born           2   2.9120732037891604E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4838779447589410     
 Born           1   2.0680857530813029E-002
 Born           2   3.1090454192788138E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   20.090451469958225     
 Born           1   1.6454903844355991E-002
 Born           2   1.9034151662134339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7549869588065068     
 Born           1   2.1070949563150525E-002
 Born           2   3.1937978038413613E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4924757869565757     
 Born           1   2.0337951308926284E-002
 Born           2   2.9910948384503081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3992383828888317     
 Born           1   2.0337951308917572E-002
 Born           2   2.9910948376906802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9902862111412087     
 Born           1   2.0337951308928306E-002
 Born           2   2.9910948394029329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4978104515604067     
 Born           1   2.1070949563136928E-002
 Born           2   3.1937978037809462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7985295372065142     
 Born           1   2.0337951308923980E-002
 Born           2   2.9910948388276054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9902862111367261     
 Born           1   2.0337951308910269E-002
 Born           2   2.9910948364802531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7985295351625785     
 Born           1   2.1070949563150691E-002
 Born           2   3.1937978038599926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4924757869568785     
 Born           1   2.0337951308924247E-002
 Born           2   2.9910948389012718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9902862111403250     
 Born           1   2.0337951308916812E-002
 Born           2   2.9910948386377806E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3992383828890769     
 Born           1   2.0337951308922440E-002
 Born           2   2.9910948377756572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4978104515604036     
 Born           1   2.1070949563139922E-002
 Born           2   3.1937978028111510E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.38408923175996     
 Born           1   1.6454903844355991E-002
 Born           2   1.9034151662134339E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1197916269152115     
 Born           1   2.1070949563150525E-002
 Born           2   3.1937978038413613E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4924757869565757     
 Born           1   2.0337951308926284E-002
 Born           2   2.9910948384503081E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3992383828888317     
 Born           1   2.0337951308917572E-002
 Born           2   2.9910948376906802E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9902862111412087     
 Born           1   2.0337951308928306E-002
 Born           2   2.9910948394029329E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4978104515604067     
 Born           1   2.1070949563136928E-002
 Born           2   3.1937978037809462E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7985295372065142     
 Born           1   2.0337951308923980E-002
 Born           2   2.9910948388276054E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9902862111367261     
 Born           1   2.0337951308910269E-002
 Born           2   2.9910948364802531E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7985295351625785     
 Born           1   2.1070949563150691E-002
 Born           2   3.1937978038599926E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4924757869568785     
 Born           1   2.0337951308924247E-002
 Born           2   2.9910948389012718E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9902862111403250     
 Born           1   2.0337951308916812E-002
 Born           2   2.9910948386377806E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3992383828890769     
 Born           1   2.0337951308922440E-002
 Born           2   2.9910948377756572E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4978104515604036     
 Born           1   2.1070949563139922E-002
 Born           2   3.1937978028111510E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   21.045886164522603     
 Born           1   1.6818398055939213E-002
 Born           2   1.9615110387203848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9473368878078405     
 Born           1   2.1536526279995742E-002
 Born           2   3.2935880318170935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5110488164695197     
 Born           1   2.0785764095638780E-002
 Born           2   3.0841497271772660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3504612365321402     
 Born           1   2.0785764095640178E-002
 Born           2   3.0841497258097998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0275536563768046     
 Born           1   2.0785764095626838E-002
 Born           2   3.0841497271283245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5165048714521028     
 Born           1   2.1536526279999760E-002
 Born           2   3.2935880331268260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7009774882620619     
 Born           1   2.0785764095638006E-002
 Born           2   3.0841497261948176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0275536563722598     
 Born           1   2.0785764095635852E-002
 Born           2   3.0841497258831230E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7009774864398821     
 Born           1   2.1536526280001089E-002
 Born           2   3.2935880322778286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5110488164698226     
 Born           1   2.0785764095644747E-002
 Born           2   3.0841497261302323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0275536563759031     
 Born           1   2.0785764095632830E-002
 Born           2   3.0841497267916946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3504612365323743     
 Born           1   2.0785764095634499E-002
 Born           2   3.0841497271299081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5165048714520979     
 Born           1   2.1536526280019841E-002
 Born           2   3.2935880311135371E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.43533500127160     
 Born           1   1.6818398055939213E-002
 Born           2   1.9615110387203848E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3051301155726103     
 Born           1   2.1536526279995742E-002
 Born           2   3.2935880318170935E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5110488164695197     
 Born           1   2.0785764095638780E-002
 Born           2   3.0841497271772660E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3504612365321402     
 Born           1   2.0785764095640178E-002
 Born           2   3.0841497258097998E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0275536563768046     
 Born           1   2.0785764095626838E-002
 Born           2   3.0841497271283245E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5165048714521028     
 Born           1   2.1536526279999760E-002
 Born           2   3.2935880331268260E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7009774882620619     
 Born           1   2.0785764095638006E-002
 Born           2   3.0841497261948176E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0275536563722598     
 Born           1   2.0785764095635852E-002
 Born           2   3.0841497258831230E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7009774864398821     
 Born           1   2.1536526280001089E-002
 Born           2   3.2935880322778286E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5110488164698226     
 Born           1   2.0785764095644747E-002
 Born           2   3.0841497261302323E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0275536563759031     
 Born           1   2.0785764095632830E-002
 Born           2   3.0841497267916946E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3504612365323743     
 Born           1   2.0785764095634499E-002
 Born           2   3.0841497271299081E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5165048714520979     
 Born           1   2.1536526280019841E-002
 Born           2   3.2935880311135371E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   22.019834158342618     
 Born           1   1.7248274160081661E-002
 Born           2   2.0295055988713179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1648108940273314     
 Born           1   2.2087044412655778E-002
 Born           2   3.4102716935795358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5350624892481584     
 Born           1   2.1315351859781013E-002
 Born           2   3.1929695131269690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3001993357980273     
 Born           1   2.1315351859770404E-002
 Born           2   3.1929695132174660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0757240744710792     
 Born           1   2.1315351859798454E-002
 Born           2   3.1929695121352344E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5406616220158051     
 Born           1   2.2087044412642864E-002
 Born           2   3.4102716937031138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6004558908383375     
 Born           1   2.1315351859787116E-002
 Born           2   3.1929695143788566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0757240744664474     
 Born           1   2.1315351859785260E-002
 Born           2   3.1929695127284380E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6004558892374199     
 Born           1   2.2087044412636422E-002
 Born           2   3.4102716936166121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5350624892484648     
 Born           1   2.1315351859810830E-002
 Born           2   3.1929695124107959E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0757240744701573     
 Born           1   2.1315351859793552E-002
 Born           2   3.1929695125142389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3001993357982475     
 Born           1   2.1315351859786707E-002
 Born           2   3.1929695128285789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5406616220158007     
 Born           1   2.2087044412664420E-002
 Born           2   3.4102716920067745E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.92879549855888     
 Born           1   1.7248274160081661E-002
 Born           2   2.0295055988713179E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5138669135921941     
 Born           1   2.2087044412655778E-002
 Born           2   3.4102716935795358E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5350624892481584     
 Born           1   2.1315351859781013E-002
 Born           2   3.1929695131269690E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3001993357980273     
 Born           1   2.1315351859770404E-002
 Born           2   3.1929695132174660E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0757240744710792     
 Born           1   2.1315351859798454E-002
 Born           2   3.1929695121352344E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5406616220158051     
 Born           1   2.2087044412642864E-002
 Born           2   3.4102716937031138E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6004558908383375     
 Born           1   2.1315351859787116E-002
 Born           2   3.1929695143788566E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0757240744664474     
 Born           1   2.1315351859785260E-002
 Born           2   3.1929695127284380E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6004558892374199     
 Born           1   2.2087044412636422E-002
 Born           2   3.4102716936166121E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5350624892484648     
 Born           1   2.1315351859810830E-002
 Born           2   3.1929695124107959E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0757240744701573     
 Born           1   2.1315351859793552E-002
 Born           2   3.1929695125142389E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3001993357982475     
 Born           1   2.1315351859786707E-002
 Born           2   3.1929695128285789E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5406616220158007     
 Born           1   2.2087044412664420E-002
 Born           2   3.4102716920067745E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.187785527070815     
 Born           1   1.7751077269879702E-002
 Born           2   2.1084269301765251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4020339275541787     
 Born           1   2.2731069085858112E-002
 Born           2   3.5456338592585550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5650464040032475     
 Born           1   2.1934956394764692E-002
 Born           2   3.3192188193771747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2480975788763962     
 Born           1   2.1934956394757864E-002
 Born           2   3.3192188183865948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1358587507661859     
 Born           1   2.1934956394748927E-002
 Born           2   3.3192188200417764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5708123901786717     
 Born           1   2.2731069085854913E-002
 Born           2   3.5456338603125011E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4962544944707847     
 Born           1   2.1934956394770010E-002
 Born           2   3.3192188173466524E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1358587507614670     
 Born           1   2.1934956394764154E-002
 Born           2   3.3192188176085760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4962544930881716     
 Born           1   2.2731069085861852E-002
 Born           2   3.5456338591726001E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5650464040035592     
 Born           1   2.1934956394768515E-002
 Born           2   3.3192188180287084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1358587507652569     
 Born           1   2.1934956394755154E-002
 Born           2   3.3192188177627584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2480975788766062     
 Born           1   2.1934956394778351E-002
 Born           2   3.3192188193610303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5708123901786686     
 Born           1   2.2731069085846281E-002
 Born           2   3.5456338612300946E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.03723911653049     
 Born           1   1.7751077269879702E-002
 Born           2   2.1084269301765251E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7399347211190959     
 Born           1   2.2731069085858112E-002
 Born           2   3.5456338592585550E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5650464040032475     
 Born           1   2.1934956394764692E-002
 Born           2   3.3192188193771747E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2480975788763962     
 Born           1   2.1934956394757864E-002
 Born           2   3.3192188183865948E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1358587507661859     
 Born           1   2.1934956394748927E-002
 Born           2   3.3192188200417764E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5708123901786717     
 Born           1   2.2731069085854913E-002
 Born           2   3.5456338603125011E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4962544944707847     
 Born           1   2.1934956394770010E-002
 Born           2   3.3192188173466524E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1358587507614670     
 Born           1   2.1934956394764154E-002
 Born           2   3.3192188176085760E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4962544930881716     
 Born           1   2.2731069085861852E-002
 Born           2   3.5456338591726001E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5650464040035592     
 Born           1   2.1934956394768515E-002
 Born           2   3.3192188180287084E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1358587507652569     
 Born           1   2.1934956394755154E-002
 Born           2   3.3192188177627584E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2480975788766062     
 Born           1   2.1934956394778351E-002
 Born           2   3.3192188193610303E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5708123901786686     
 Born           1   2.2731069085846281E-002
 Born           2   3.5456338612300946E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.704897632251150     
 Born           1   1.8331108354033884E-002
 Born           2   2.1990645807041509E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6461874313838658     
 Born           1   2.3474518888769846E-002
 Born           2   3.7010979699843034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6011875043065968     
 Born           1   2.2650262947054807E-002
 Born           2   3.4642229690243413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2582893406421372     
 Born           1   2.2650262947021188E-002
 Born           2   3.4642229692135007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2083329510925722     
 Born           1   2.2650262947037200E-002
 Born           2   3.4642229711394096E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6071454985721711     
 Born           1   2.3474518888756315E-002
 Born           2   3.7010979711459704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5115522079225299     
 Born           1   2.2650262947009073E-002
 Born           2   3.4642229704587482E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2083329510877565     
 Born           1   2.2650262947027690E-002
 Born           2   3.4642229698081110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5116364936823272     
 Born           1   2.3474518888764746E-002
 Born           2   3.7010979699116808E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6011875043069161     
 Born           1   2.2650262947039562E-002
 Born           2   3.4642229708724913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2083329510916290     
 Born           1   2.2650262947018034E-002
 Born           2   3.4642229707115991E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2582893406413174     
 Born           1   2.2650262947052954E-002
 Born           2   3.4642229702141854E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6071454985721672     
 Born           1   2.3474518888769932E-002
 Born           2   3.7010979697656923E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.80190099227161     
 Born           1   1.8331108354033884E-002
 Born           2   2.1990645807041509E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9696064457493261     
 Born           1   2.3474518888769846E-002
 Born           2   3.7010979699843034E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6011875043065968     
 Born           1   2.2650262947054807E-002
 Born           2   3.4642229690243413E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2582893406421372     
 Born           1   2.2650262947021188E-002
 Born           2   3.4642229692135007E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2083329510925722     
 Born           1   2.2650262947037200E-002
 Born           2   3.4642229711394096E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6071454985721711     
 Born           1   2.3474518888756315E-002
 Born           2   3.7010979711459704E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5115522079225299     
 Born           1   2.2650262947009073E-002
 Born           2   3.4642229704587482E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2083329510877565     
 Born           1   2.2650262947027690E-002
 Born           2   3.4642229698081110E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5116364936823272     
 Born           1   2.3474518888764746E-002
 Born           2   3.7010979699116808E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6011875043069161     
 Born           1   2.2650262947039562E-002
 Born           2   3.4642229708724913E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2083329510916290     
 Born           1   2.2650262947018034E-002
 Born           2   3.4642229707115991E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2582893406413174     
 Born           1   2.2650262947052954E-002
 Born           2   3.4642229702141854E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6071454985721672     
 Born           1   2.3474518888769932E-002
 Born           2   3.7010979697656923E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.607496144968092     
 Born           1   1.8988040748320400E-002
 Born           2   2.3016598596333232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8739756839024579     
 Born           1   2.4317779490693033E-002
 Born           2   3.8772291283725216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6430628364039337     
 Born           1   2.3461617598019228E-002
 Born           2   3.6285037172867909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2947515228722644     
 Born           1   2.3461617598023607E-002
 Born           2   3.6285037158804465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2923006911693271     
 Born           1   2.3461617598021966E-002
 Born           2   3.6285037190857560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6492379171257570     
 Born           1   2.4317779490697387E-002
 Born           2   3.8772291268954967E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5842949411569505     
 Born           1   2.3461617598020439E-002
 Born           2   3.6285037180024117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2923006911643782     
 Born           1   2.3461617598008154E-002
 Born           2   3.6285037192127656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5843827686666661     
 Born           1   2.4317779490701089E-002
 Born           2   3.8772291272756871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6430628364042597     
 Born           1   2.3461617598031045E-002
 Born           2   3.6285037181884588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2923006911683546     
 Born           1   2.3461617598010277E-002
 Born           2   3.6285037186505085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2947515228714095     
 Born           1   2.3461617598020391E-002
 Born           2   3.6285037177186909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6492379171257507     
 Born           1   2.4317779490702039E-002
 Born           2   3.8772291281528487E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.06405268483854     
 Born           1   1.8988040748320400E-002
 Born           2   2.3016598596333232E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1785746633717853     
 Born           1   2.4317779490693033E-002
 Born           2   3.8772291283725216E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6430628364039337     
 Born           1   2.3461617598019228E-002
 Born           2   3.6285037172867909E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2947515228722644     
 Born           1   2.3461617598023607E-002
 Born           2   3.6285037158804465E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2923006911693271     
 Born           1   2.3461617598021966E-002
 Born           2   3.6285037190857560E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6492379171257570     
 Born           1   2.4317779490697387E-002
 Born           2   3.8772291268954967E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5842949411569505     
 Born           1   2.3461617598020439E-002
 Born           2   3.6285037180024117E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2923006911643782     
 Born           1   2.3461617598008154E-002
 Born           2   3.6285037192127656E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5843827686666661     
 Born           1   2.4317779490701089E-002
 Born           2   3.8772291272756871E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6430628364042597     
 Born           1   2.3461617598031045E-002
 Born           2   3.6285037181884588E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2923006911683546     
 Born           1   2.3461617598010277E-002
 Born           2   3.6285037186505085E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2947515228714095     
 Born           1   2.3461617598020391E-002
 Born           2   3.6285037177186909E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6492379171257507     
 Born           1   2.4317779490702039E-002
 Born           2   3.8772291281528487E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   31.941069264471825     
 Born           1   1.9713314061850753E-002
 Born           2   2.4154274178944427E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0972127946377208     
 Born           1   2.5251321477874487E-002
 Born           2   4.0729549329171414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6892604576323631     
 Born           1   2.4359804079345574E-002
 Born           2   3.8110513158172218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3349772757313580     
 Born           1   2.4359804079335554E-002
 Born           2   3.8110513164460191E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3849354264178775     
 Born           1   2.4359804079352832E-002
 Born           2   3.8110513143128052E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6956750444543784     
 Born           1   2.5251321477881984E-002
 Born           2   4.0729549326992418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6645461757388178     
 Born           1   2.4359804079347510E-002
 Born           2   3.8110513150144663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3849354264127980     
 Born           1   2.4359804079330773E-002
 Born           2   3.8110513154210699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6646379131595648     
 Born           1   2.5251321477873862E-002
 Born           2   4.0729549344901351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6892604576326971     
 Born           1   2.4359804079358571E-002
 Born           2   3.8110513140835812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3849354264168836     
 Born           1   2.4359804079345806E-002
 Born           2   3.8110513136897048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3349772757304632     
 Born           1   2.4359804079341567E-002
 Born           2   3.8110513162352387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6956750444543700     
 Born           1   2.5251321477885467E-002
 Born           2   4.0729549328057864E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.37798774885277     
 Born           1   1.9713314061850753E-002
 Born           2   2.4154274178944427E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3322385026009744     
 Born           1   2.5251321477874487E-002
 Born           2   4.0729549329171414E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6892604576323631     
 Born           1   2.4359804079345574E-002
 Born           2   3.8110513158172218E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3349772757313580     
 Born           1   2.4359804079335554E-002
 Born           2   3.8110513164460191E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3849354264178775     
 Born           1   2.4359804079352832E-002
 Born           2   3.8110513143128052E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6956750444543784     
 Born           1   2.5251321477881984E-002
 Born           2   4.0729549326992418E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6645461757388178     
 Born           1   2.4359804079347510E-002
 Born           2   3.8110513150144663E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3849354264127980     
 Born           1   2.4359804079330773E-002
 Born           2   3.8110513154210699E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6646379131595648     
 Born           1   2.5251321477873862E-002
 Born           2   4.0729549344901351E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6892604576326971     
 Born           1   2.4359804079358571E-002
 Born           2   3.8110513140835812E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3849354264168836     
 Born           1   2.4359804079345806E-002
 Born           2   3.8110513136897048E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3349772757304632     
 Born           1   2.4359804079341567E-002
 Born           2   3.8110513162352387E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6956750444543700     
 Born           1   2.5251321477885467E-002
 Born           2   4.0729549328057864E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.233079393069097     
 Born           1   2.0485309603863574E-002
 Born           2   2.5378752882968520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7477084814146355     
 Born           1   2.6249789846982008E-002
 Born           2   4.2844745766225980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7369100372449227     
 Born           1   2.5320349831991208E-002
 Born           2   4.0083058556161258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3764744890796412     
 Born           1   2.5320349831962397E-002
 Born           2   4.0083058566465902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4804897419513336     
 Born           1   2.5320349831991544E-002
 Born           2   4.0083058579494387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7435797969842990     
 Born           1   2.6249789846974330E-002
 Born           2   4.2844745755129591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7473274521402598     
 Born           1   2.5320349831952259E-002
 Born           2   4.0083058573257487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4804897419461129     
 Born           1   2.5320349831951392E-002
 Born           2   4.0083058571809169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7474233714289875     
 Born           1   2.6249789846961240E-002
 Born           2   4.2844745764279071E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7369100372452571     
 Born           1   2.5320349831954858E-002
 Born           2   4.0083058574882326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4804897419503202     
 Born           1   2.5320349831943045E-002
 Born           2   4.0083058567711481E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3764744890787046     
 Born           1   2.5320349831980993E-002
 Born           2   4.0083058559466848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7435797969842972     
 Born           1   2.6249789846978264E-002
 Born           2   4.2844745750233144E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.92142543239891     
 Born           1   2.0485309603863574E-002
 Born           2   2.5378752882968520E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.7477084814146355     
 Born           1   2.6249789846982008E-002
 Born           2   4.2844745766225980E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7369100372449227     
 Born           1   2.5320349831991208E-002
 Born           2   4.0083058556161258E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3764744890796412     
 Born           1   2.5320349831962397E-002
 Born           2   4.0083058566465902E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4804897419513336     
 Born           1   2.5320349831991544E-002
 Born           2   4.0083058579494387E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7435797969842990     
 Born           1   2.6249789846974330E-002
 Born           2   4.2844745755129591E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7473274521402598     
 Born           1   2.5320349831952259E-002
 Born           2   4.0083058573257487E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4804897419461129     
 Born           1   2.5320349831951392E-002
 Born           2   4.0083058571809169E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7474233714289875     
 Born           1   2.6249789846961240E-002
 Born           2   4.2844745764279071E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7369100372452571     
 Born           1   2.5320349831954858E-002
 Born           2   4.0083058574882326E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4804897419503202     
 Born           1   2.5320349831943045E-002
 Born           2   4.0083058567711481E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3764744890787046     
 Born           1   2.5320349831980993E-002
 Born           2   4.0083058559466848E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7435797969842972     
 Born           1   2.6249789846978264E-002
 Born           2   4.2844745750233144E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.158992899734450     
 Born           1   2.1264209465748567E-002
 Born           2   2.6640516413482359E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4558415901934296     
 Born           1   2.7265567120361323E-002
 Born           2   4.5039975781723143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7812472366689200     
 Born           1   2.6297328608231692E-002
 Born           2   4.2129803520567577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4151054935040928     
 Born           1   2.6297328608228546E-002
 Born           2   4.2129803513238201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5694224806526771     
 Born           1   2.6297328608224563E-002
 Born           2   4.2129803519476327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7881753566838436     
 Born           1   2.7265567120367460E-002
 Born           2   4.5039975795932704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8243740274419302     
 Born           1   2.6297328608199614E-002
 Born           2   4.2129803522998480E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5694224806473178     
 Born           1   2.6297328608206268E-002
 Born           2   4.2129803523416569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8244742176349584     
 Born           1   2.7265567120366183E-002
 Born           2   4.5039975785086210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7812472366692664     
 Born           1   2.6297328608221364E-002
 Born           2   4.2129803511670485E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5694224806516415     
 Born           1   2.6297328608198906E-002
 Born           2   4.2129803516904485E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4151054935031158     
 Born           1   2.6297328608241962E-002
 Born           2   4.2129803517988219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7881753566838419     
 Born           1   2.7265567120374989E-002
 Born           2   4.5039975788040803E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.45235975339415     
 Born           1   2.1264209465748567E-002
 Born           2   2.6640516413482359E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.4558415901934296     
 Born           1   2.7265567120361323E-002
 Born           2   4.5039975781723143E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7812472366689200     
 Born           1   2.6297328608231692E-002
 Born           2   4.2129803520567577E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4151054935040928     
 Born           1   2.6297328608228546E-002
 Born           2   4.2129803513238201E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5694224806526771     
 Born           1   2.6297328608224563E-002
 Born           2   4.2129803519476327E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7881753566838436     
 Born           1   2.7265567120367460E-002
 Born           2   4.5039975795932704E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8243740274419302     
 Born           1   2.6297328608199614E-002
 Born           2   4.2129803522998480E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5694224806473178     
 Born           1   2.6297328608206268E-002
 Born           2   4.2129803523416569E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8244742176349584     
 Born           1   2.7265567120366183E-002
 Born           2   4.5039975785086210E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7812472366692664     
 Born           1   2.6297328608221364E-002
 Born           2   4.2129803511670485E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5694224806516415     
 Born           1   2.6297328608198906E-002
 Born           2   4.2129803516904485E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4151054935031158     
 Born           1   2.6297328608241962E-002
 Born           2   4.2129803517988219E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7881753566838419     
 Born           1   2.7265567120374989E-002
 Born           2   4.5039975788040803E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.218752827907515     
 Born           1   2.1989195159271762E-002
 Born           2   2.7860353722614131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1805039329828961     
 Born           1   2.8224871283318180E-002
 Born           2   4.7188187441806796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8155143746015803     
 Born           1   2.7219611422364343E-002
 Born           2   4.4131990375538105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4450001726796189     
 Born           1   2.7219611422357105E-002
 Born           2   4.4131990370506112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6381991131003097     
 Born           1   2.7219611422371871E-002
 Born           2   4.4131990367204527E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8226848757393141     
 Born           1   2.8224871283324800E-002
 Born           2   4.7188187442951395E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8839618889016370     
 Born           1   2.7219611422350302E-002
 Born           2   4.4131990379968039E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6381991130948164     
 Born           1   2.7219611422348831E-002
 Born           2   4.4131990372610630E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8840661529160228     
 Born           1   2.8224871283330569E-002
 Born           2   4.7188187440283783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8155143746019262     
 Born           1   2.7219611422366750E-002
 Born           2   4.4131990380097757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6381991130992422     
 Born           1   2.7219611422352047E-002
 Born           2   4.4131990379292690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4450001726785953     
 Born           1   2.7219611422361848E-002
 Born           2   4.4131990380910218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8226848757393070     
 Born           1   2.8224871283325643E-002
 Born           2   4.7188187433134229E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.40062123975702     
 Born           1   2.1989195159271762E-002
 Born           2   2.7860353722614131E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.1805039329828961     
 Born           1   2.8224871283318180E-002
 Born           2   4.7188187441806796E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8155143746015803     
 Born           1   2.7219611422364343E-002
 Born           2   4.4131990375538105E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4450001726796189     
 Born           1   2.7219611422357105E-002
 Born           2   4.4131990370506112E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6381991131003097     
 Born           1   2.7219611422371871E-002
 Born           2   4.4131990367204527E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8226848757393141     
 Born           1   2.8224871283324800E-002
 Born           2   4.7188187442951395E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8839618889016370     
 Born           1   2.7219611422350302E-002
 Born           2   4.4131990379968039E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6381991130948164     
 Born           1   2.7219611422348831E-002
 Born           2   4.4131990372610630E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8840661529160228     
 Born           1   2.8224871283330569E-002
 Born           2   4.7188187440283783E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8155143746019262     
 Born           1   2.7219611422366750E-002
 Born           2   4.4131990380097757E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6381991130992422     
 Born           1   2.7219611422352047E-002
 Born           2   4.4131990379292690E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4450001726785953     
 Born           1   2.7219611422361848E-002
 Born           2   4.4131990380910218E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8226848757393070     
 Born           1   2.8224871283325643E-002
 Born           2   4.7188187433134229E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   58.632217407384587     
 Born           1   2.2582667430676839E-002
 Born           2   2.8932961931048240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8564008054125125     
 Born           1   2.9031942589316680E-002
 Born           2   4.9117196462383204E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8316738482911261     
 Born           1   2.7994918354404628E-002
 Born           2   4.5928761846327043E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4591749015567608     
 Born           1   2.7994918354386333E-002
 Born           2   4.5928761841537228E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6707197194307621     
 Born           1   2.7994918354406290E-002
 Born           2   4.5928761837089492E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8390460369322548     
 Born           1   2.9031942589308898E-002
 Born           2   4.9117196454663888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9121446289444819     
 Born           1   2.7994918354401314E-002
 Born           2   4.5928761843363614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6707197194251817     
 Born           1   2.7994918354377021E-002
 Born           2   4.5928761845194635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9122523946497427     
 Born           1   2.9031942589309939E-002
 Born           2   4.9117196454023355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8316738482914814     
 Born           1   2.7994918354413062E-002
 Born           2   4.5928761838075933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6707197194296857     
 Born           1   2.7994918354390635E-002
 Born           2   4.5928761835448511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4591749015557030     
 Born           1   2.7994918354401988E-002
 Born           2   4.5928761841663497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8390460369322477     
 Born           1   2.9031942589323609E-002
 Born           2   4.9117196468619630E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   852.19390842483745     
 Born           1   2.2582667430676839E-002
 Born           2   2.8932961931048240E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.8564008054125125     
 Born           1   2.9031942589316680E-002
 Born           2   4.9117196462383204E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8316738482911261     
 Born           1   2.7994918354404628E-002
 Born           2   4.5928761846327043E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4591749015567608     
 Born           1   2.7994918354386333E-002
 Born           2   4.5928761841537228E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6707197194307621     
 Born           1   2.7994918354406290E-002
 Born           2   4.5928761837089492E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8390460369322548     
 Born           1   2.9031942589308898E-002
 Born           2   4.9117196454663888E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9121446289444819     
 Born           1   2.7994918354401314E-002
 Born           2   4.5928761843363614E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6707197194251817     
 Born           1   2.7994918354377021E-002
 Born           2   4.5928761845194635E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9122523946497427     
 Born           1   2.9031942589309939E-002
 Born           2   4.9117196454023355E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8316738482914814     
 Born           1   2.7994918354413062E-002
 Born           2   4.5928761838075933E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6707197194296857     
 Born           1   2.7994918354390635E-002
 Born           2   4.5928761835448511E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4591749015557030     
 Born           1   2.7994918354401988E-002
 Born           2   4.5928761841663497E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8390460369322477     
 Born           1   2.9031942589323609E-002
 Born           2   4.9117196468619630E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   63.417450647290472     
 Born           1   2.2965959086962629E-002
 Born           2   2.9746001750336149E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4037804711210935     
 Born           1   2.9586999008230312E-002
 Born           2   5.0638136467137631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8223150019150549     
 Born           1   2.8527140140884689E-002
 Born           2   4.7343778939904308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4511883225697195     
 Born           1   2.8527140140855556E-002
 Born           2   4.7343778943846542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6521374089939869     
 Born           1   2.8527140140870912E-002
 Born           2   4.7343778945562678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8298226047353636     
 Born           1   2.9586999008226745E-002
 Born           2   5.0638136458817775E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8960609973186413     
 Born           1   2.8527140140852357E-002
 Born           2   4.7343778949041388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6521374089883709     
 Born           1   2.8527140140844915E-002
 Born           2   4.7343778950295295E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8961712963150541     
 Born           1   2.9586999008230655E-002
 Born           2   5.0638136467738604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8223150019154035     
 Born           1   2.8527140140868421E-002
 Born           2   4.7343778961558563E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6521374089929113     
 Born           1   2.8527140140848478E-002
 Born           2   4.7343778950302105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4511883225686346     
 Born           1   2.8527140140873514E-002
 Born           2   4.7343778945519791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8298226047353570     
 Born           1   2.9586999008237667E-002
 Born           2   5.0638136448420378E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   822.84106271946519     
 Born           1   2.2965959086962629E-002
 Born           2   2.9746001750336149E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.4037804711210935     
 Born           1   2.9586999008230312E-002
 Born           2   5.0638136467137631E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8223150019150549     
 Born           1   2.8527140140884689E-002
 Born           2   4.7343778939904308E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4511883225697195     
 Born           1   2.8527140140855556E-002
 Born           2   4.7343778943846542E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6521374089939869     
 Born           1   2.8527140140870912E-002
 Born           2   4.7343778945562678E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8298226047353636     
 Born           1   2.9586999008226745E-002
 Born           2   5.0638136458817775E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8960609973186413     
 Born           1   2.8527140140852357E-002
 Born           2   4.7343778949041388E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6521374089883709     
 Born           1   2.8527140140844915E-002
 Born           2   4.7343778950295295E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8961712963150541     
 Born           1   2.9586999008230655E-002
 Born           2   5.0638136467738604E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8223150019154035     
 Born           1   2.8527140140868421E-002
 Born           2   4.7343778961558563E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6521374089929113     
 Born           1   2.8527140140848478E-002
 Born           2   4.7343778950302105E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4511883225686346     
 Born           1   2.8527140140873514E-002
 Born           2   4.7343778945519791E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8298226047353570     
 Born           1   2.9586999008237667E-002
 Born           2   5.0638136448420378E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   65.634909322603193     
 Born           1   2.3085064406044766E-002
 Born           2   3.0214004348281940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7528299489223986     
 Born           1   2.9817153981144224E-002
 Born           2   5.1599194208699407E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7834498386071562     
 Born           1   2.8746141617591581E-002
 Born           2   4.8235440470426315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4175699141084865     
 Born           1   2.8746141617566733E-002
 Born           2   4.8235440462421942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5744577301672615     
 Born           1   2.8746141617575747E-002
 Born           2   4.8235440471982728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7910081230657231     
 Born           1   2.9817153981140730E-002
 Born           2   5.1599194206494113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8287852778270333     
 Born           1   2.8746141617570876E-002
 Born           2   4.8235440473013628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5744577301616580     
 Born           1   2.8746141617555364E-002
 Born           2   4.8235440467462879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8288968436572803     
 Born           1   2.9817153981142045E-002
 Born           2   5.1599194215706199E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7834498386075053     
 Born           1   2.8746141617583952E-002
 Born           2   4.8235440469009365E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5744577301661877     
 Born           1   2.8746141617563101E-002
 Born           2   4.8235440472845801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4175699141073843     
 Born           1   2.8746141617588577E-002
 Born           2   4.8235440460980231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7910081230657191     
 Born           1   2.9817153981143880E-002
 Born           2   5.1599194214015887E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   787.58314362426506     
 Born           1   2.3085064406044766E-002
 Born           2   3.0214004348281940E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.7528299489223986     
 Born           1   2.9817153981144224E-002
 Born           2   5.1599194208699407E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7834498386071562     
 Born           1   2.8746141617591581E-002
 Born           2   4.8235440470426315E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4175699141084865     
 Born           1   2.8746141617566733E-002
 Born           2   4.8235440462421942E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5744577301672615     
 Born           1   2.8746141617575747E-002
 Born           2   4.8235440471982728E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7910081230657231     
 Born           1   2.9817153981140730E-002
 Born           2   5.1599194206494113E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8287852778270333     
 Born           1   2.8746141617570876E-002
 Born           2   4.8235440473013628E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5744577301616580     
 Born           1   2.8746141617555364E-002
 Born           2   4.8235440467462879E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8288968436572803     
 Born           1   2.9817153981142045E-002
 Born           2   5.1599194215706199E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7834498386075053     
 Born           1   2.8746141617583952E-002
 Born           2   4.8235440469009365E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5744577301661877     
 Born           1   2.8746141617563101E-002
 Born           2   4.8235440472845801E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4175699141073843     
 Born           1   2.8746141617588577E-002
 Born           2   4.8235440460980231E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7910081230657191     
 Born           1   2.9817153981143880E-002
 Born           2   5.1599194214015887E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   64.725494770814706     
 Born           1   2.2934537849959653E-002
 Born           2   3.0312459099120103E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8728177221719378     
 Born           1   2.9707099767752727E-002
 Born           2   5.1943293441328217E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7168379365298390     
 Born           1   2.8637318277996916E-002
 Born           2   4.8550747008931540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3598406716618103     
 Born           1   2.8637318277986747E-002
 Born           2   4.8550747004164838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4411963680409530     
 Born           1   2.8637318278007723E-002
 Born           2   4.8550746999030714E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7243586970967573     
 Born           1   2.9707099767748095E-002
 Born           2   5.1943293448695696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7133620615609901     
 Born           1   2.8637318277991250E-002
 Born           2   4.8550746994479518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4411963680354356     
 Born           1   2.8637318277979020E-002
 Born           2   4.8550747010460624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7134735492564879     
 Born           1   2.9707099767745812E-002
 Born           2   5.1943293450466530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7168379365301800     
 Born           1   2.8637318278015231E-002
 Born           2   4.8550746993147284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4411963680399014     
 Born           1   2.8637318277986639E-002
 Born           2   4.8550747009539608E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3598406716607081     
 Born           1   2.8637318277999518E-002
 Born           2   4.8550747005532044E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7243586970967550     
 Born           1   2.9707099767736785E-002
 Born           2   5.1943293462644417E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   748.20165396799030     
 Born           1   2.2934537849959653E-002
 Born           2   3.0312459099120103E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.8728177221719378     
 Born           1   2.9707099767752727E-002
 Born           2   5.1943293441328217E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7168379365298390     
 Born           1   2.8637318277996916E-002
 Born           2   4.8550747008931540E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3598406716618103     
 Born           1   2.8637318277986747E-002
 Born           2   4.8550747004164838E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4411963680409530     
 Born           1   2.8637318278007723E-002
 Born           2   4.8550746999030714E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7243586970967573     
 Born           1   2.9707099767748095E-002
 Born           2   5.1943293448695696E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7133620615609901     
 Born           1   2.8637318277991250E-002
 Born           2   4.8550746994479518E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4411963680354356     
 Born           1   2.8637318277979020E-002
 Born           2   4.8550747010460624E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7134735492564879     
 Born           1   2.9707099767745812E-002
 Born           2   5.1943293450466530E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7168379365301800     
 Born           1   2.8637318278015231E-002
 Born           2   4.8550746993147284E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4411963680399014     
 Born           1   2.8637318277986639E-002
 Born           2   4.8550747009539608E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3598406716607081     
 Born           1   2.8637318277999518E-002
 Born           2   4.8550747005532044E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7243586970967550     
 Born           1   2.9707099767736785E-002
 Born           2   5.1943293462644417E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   60.733073701804052     
 Born           1   2.2563614731529763E-002
 Born           2   3.0090229161205797E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7863091887744140     
 Born           1   2.9309924332027171E-002
 Born           2   5.1734314455412497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6301965206504105     
 Born           1   2.8251987515562228E-002
 Born           2   4.8349727251246292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2846974499607122     
 Born           1   2.8251987515542060E-002
 Born           2   4.8349727255411526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2678019908011642     
 Born           1   2.8251987515558300E-002
 Born           2   4.8349727256985029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6376057682255039     
 Born           1   2.9309924332014386E-002
 Born           2   5.1734314468656989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5631727631577892     
 Born           1   2.8251987515537629E-002
 Born           2   4.8349727255836669E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2678019907957720     
 Born           1   2.8251987515547302E-002
 Born           2   4.8349727246868812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5632830155766371     
 Born           1   2.9309924332015933E-002
 Born           2   5.1734314458945106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6301965206507374     
 Born           1   2.8251987515560573E-002
 Born           2   4.8349727251469164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2678019908001428     
 Born           1   2.8251987515533383E-002
 Born           2   4.8349727251528937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2846974499596229     
 Born           1   2.8251987515560642E-002
 Born           2   4.8349727259650811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6376057682254985     
 Born           1   2.9309924332008446E-002
 Born           2   5.1734314472947760E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   707.66593516890725     
 Born           1   2.2563614731529763E-002
 Born           2   3.0090229161205797E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.7863091887744140     
 Born           1   2.9309924332027171E-002
 Born           2   5.1734314455412497E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6301965206504105     
 Born           1   2.8251987515562228E-002
 Born           2   4.8349727251246292E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2846974499607122     
 Born           1   2.8251987515542060E-002
 Born           2   4.8349727255411526E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2678019908011642     
 Born           1   2.8251987515558300E-002
 Born           2   4.8349727256985029E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6376057682255039     
 Born           1   2.9309924332014386E-002
 Born           2   5.1734314468656989E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5631727631577892     
 Born           1   2.8251987515537629E-002
 Born           2   4.8349727255836669E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2678019907957720     
 Born           1   2.8251987515547302E-002
 Born           2   4.8349727246868812E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5632830155766371     
 Born           1   2.9309924332015933E-002
 Born           2   5.1734314458945106E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6301965206507374     
 Born           1   2.8251987515560573E-002
 Born           2   4.8349727251469164E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2678019908001428     
 Born           1   2.8251987515533383E-002
 Born           2   4.8349727251528937E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2846974499596229     
 Born           1   2.8251987515560642E-002
 Born           2   4.8349727259650811E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6376057682254985     
 Born           1   2.9309924332008446E-002
 Born           2   5.1734314472947760E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.269669016506434     
 Born           1   2.2059664220508608E-002
 Born           2   2.9651429768007079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5577666917872897     
 Born           1   2.8729847233168130E-002
 Born           2   5.1133558016478504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5349670248237879     
 Born           1   2.7690715075679117E-002
 Born           2   4.7783372326073435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2020744635842284     
 Born           1   2.7690715075663074E-002
 Born           2   4.7783372328423545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0771848447245764     
 Born           1   2.7690715075678236E-002
 Born           2   4.7783372326790160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5422181473073442     
 Born           1   2.8729847233168286E-002
 Born           2   5.1133558025318689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3980625489730309     
 Born           1   2.7690715075667099E-002
 Born           2   4.7783372324304322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0771848447193451     
 Born           1   2.7690715075663692E-002
 Born           2   4.7783372318299976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3981708010913589     
 Born           1   2.8729847233164896E-002
 Born           2   5.1133558013604460E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5349670248241098     
 Born           1   2.7690715075682545E-002
 Born           2   4.7783372328180765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0771848447235834     
 Born           1   2.7690715075663872E-002
 Born           2   4.7783372329526287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2020744635831515     
 Born           1   2.7690715075677198E-002
 Born           2   4.7783372326778674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5422181473073397     
 Born           1   2.8729847233172456E-002
 Born           2   5.1133558015425222E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   669.27458071259491     
 Born           1   2.2059664220508608E-002
 Born           2   2.9651429768007079E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.5577666917872897     
 Born           1   2.8729847233168130E-002
 Born           2   5.1133558016478504E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5349670248237879     
 Born           1   2.7690715075679117E-002
 Born           2   4.7783372326073435E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2020744635842284     
 Born           1   2.7690715075663074E-002
 Born           2   4.7783372328423545E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0771848447245764     
 Born           1   2.7690715075678236E-002
 Born           2   4.7783372326790160E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5422181473073442     
 Born           1   2.8729847233168286E-002
 Born           2   5.1133558025318689E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3980625489730309     
 Born           1   2.7690715075667099E-002
 Born           2   4.7783372324304322E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0771848447193451     
 Born           1   2.7690715075663692E-002
 Born           2   4.7783372318299976E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3981708010913589     
 Born           1   2.8729847233164896E-002
 Born           2   5.1133558013604460E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5349670248241098     
 Born           1   2.7690715075682545E-002
 Born           2   4.7783372328180765E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0771848447235834     
 Born           1   2.7690715075663872E-002
 Born           2   4.7783372329526287E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2020744635831515     
 Born           1   2.7690715075677198E-002
 Born           2   4.7783372326778674E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5422181473073397     
 Born           1   2.8729847233172456E-002
 Born           2   5.1133558015425222E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.215953175337418     
 Born           1   2.1520611341714412E-002
 Born           2   2.9120214722735478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2704438751115674     
 Born           1   2.8088960593948352E-002
 Born           2   5.0344128978251342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4430784742565930     
 Born           1   2.7071243178063205E-002
 Born           2   4.7041630537789461E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1223322732172041     
 Born           1   2.7071243178049150E-002
 Born           2   4.7041630542940918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8932349063362937     
 Born           1   2.7071243178066428E-002
 Born           2   4.7041630541825152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4501567844828203     
 Born           1   2.8088960593956363E-002
 Born           2   5.0344128975498987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2387256044934292     
 Born           1   2.7071243178050135E-002
 Born           2   4.7041630543037846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8932349063312248     
 Born           1   2.7071243178040275E-002
 Born           2   4.7041630542086879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2388315609965481     
 Born           1   2.8088960593958327E-002
 Born           2   5.0344128974380991E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4430784742569003     
 Born           1   2.7071243178064100E-002
 Born           2   4.7041630539126566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8932349063353504     
 Born           1   2.7071243178040483E-002
 Born           2   4.7041630537704263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1223322732161547     
 Born           1   2.7071243178062469E-002
 Born           2   4.7041630542700646E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4501567844828167     
 Born           1   2.8088960593955742E-002
 Born           2   5.0344128971587178E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   635.82076087024620     
 Born           1   2.1520611341714412E-002
 Born           2   2.9120214722735478E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.2704438751115674     
 Born           1   2.8088960593948352E-002
 Born           2   5.0344128978251342E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4430784742565930     
 Born           1   2.7071243178063205E-002
 Born           2   4.7041630537789461E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1223322732172041     
 Born           1   2.7071243178049150E-002
 Born           2   4.7041630542940918E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8932349063362937     
 Born           1   2.7071243178066428E-002
 Born           2   4.7041630541825152E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4501567844828203     
 Born           1   2.8088960593956363E-002
 Born           2   5.0344128975498987E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2387256044934292     
 Born           1   2.7071243178050135E-002
 Born           2   4.7041630543037846E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8932349063312248     
 Born           1   2.7071243178040275E-002
 Born           2   4.7041630542086879E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2388315609965481     
 Born           1   2.8088960593958327E-002
 Born           2   5.0344128974380991E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4430784742569003     
 Born           1   2.7071243178064100E-002
 Born           2   4.7041630539126566E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8932349063353504     
 Born           1   2.7071243178040483E-002
 Born           2   4.7041630537704263E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1223322732161547     
 Born           1   2.7071243178062469E-002
 Born           2   4.7041630542700646E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4501567844828167     
 Born           1   2.8088960593955742E-002
 Born           2   5.0344128971587178E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.394048187220612     
 Born           1   2.1032328766886554E-002
 Born           2   2.8609688428047573E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9944290788915850     
 Born           1   2.7497716425392595E-002
 Born           2   4.9557562183009733E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3644965533357256     
 Born           1   2.6500050520695612E-002
 Born           2   4.6303541683591794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0541281771358042     
 Born           1   2.6500050520680083E-002
 Born           2   4.6303541694462344E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7359124033812030     
 Born           1   2.6500050520697295E-002
 Born           2   4.6303541688465581E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3714162222806796     
 Born           1   2.7497716425385552E-002
 Born           2   4.9557562184749369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1024522929847071     
 Born           1   2.6500050520679889E-002
 Born           2   4.6303541691999558E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7359124033762754     
 Born           1   2.6500050520684250E-002
 Born           2   4.6303541686118107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1025560903202178     
 Born           1   2.7497716425392619E-002
 Born           2   4.9557562181325648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3644965533360249     
 Born           1   2.6500050520702541E-002
 Born           2   4.6303541682540504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7359124033802855     
 Born           1   2.6500050520678928E-002
 Born           2   4.6303541687020909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0541281771347766     
 Born           1   2.6500050520699245E-002
 Born           2   4.6303541685314673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3714162222806792     
 Born           1   2.7497716425387685E-002
 Born           2   4.9557562173738157E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   609.18869958049311     
 Born           1   2.1032328766886554E-002
 Born           2   2.8609688428047573E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9944290788915850     
 Born           1   2.7497716425392595E-002
 Born           2   4.9557562183009733E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3644965533357256     
 Born           1   2.6500050520695612E-002
 Born           2   4.6303541683591794E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0541281771358042     
 Born           1   2.6500050520680083E-002
 Born           2   4.6303541694462344E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7359124033812030     
 Born           1   2.6500050520697295E-002
 Born           2   4.6303541688465581E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3714162222806796     
 Born           1   2.7497716425385552E-002
 Born           2   4.9557562184749369E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1024522929847071     
 Born           1   2.6500050520679889E-002
 Born           2   4.6303541691999558E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7359124033762754     
 Born           1   2.6500050520684250E-002
 Born           2   4.6303541686118107E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1025560903202178     
 Born           1   2.7497716425392619E-002
 Born           2   4.9557562181325648E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3644965533360249     
 Born           1   2.6500050520702541E-002
 Born           2   4.6303541682540504E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7359124033802855     
 Born           1   2.6500050520678928E-002
 Born           2   4.6303541687020909E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0541281771347766     
 Born           1   2.6500050520699245E-002
 Born           2   4.6303541685314673E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3714162222806792     
 Born           1   2.7497716425387685E-002
 Born           2   4.9557562173738157E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.378346621600578     
 Born           1   2.0658183753522148E-002
 Born           2   2.8205829582941660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7754289925023414     
 Born           1   2.7039672123390149E-002
 Born           2   4.8923310741551738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3062676695268203     
 Born           1   2.6057666342925740E-002
 Born           2   4.5708760161011432E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0035847497818668     
 Born           1   2.6057666342917646E-002
 Born           2   4.5708760154556742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6193320092761612     
 Born           1   2.6057666342929595E-002
 Born           2   4.5708760155413926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3130647260751620     
 Born           1   2.7039672123385507E-002
 Born           2   4.8923310731709032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0014694761367258     
 Born           1   2.6057666342911821E-002
 Born           2   4.5708760158683934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6193320092713286     
 Born           1   2.6057666342904250E-002
 Born           2   4.5708760160105391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0015715821985109     
 Born           1   2.7039672123393033E-002
 Born           2   4.8923310736269180E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3062676695271054     
 Born           1   2.6057666342932488E-002
 Born           2   4.5708760153198569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6193320092752455     
 Born           1   2.6057666342906936E-002
 Born           2   4.5708760151548075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0035847497808401     
 Born           1   2.6057666342930622E-002
 Born           2   4.5708760156694992E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3130647260751585     
 Born           1   2.7039672123389365E-002
 Born           2   4.8923310735675755E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   590.39866945580297     
 Born           1   2.0658183753522148E-002
 Born           2   2.8205829582941660E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.7754289925023414     
 Born           1   2.7039672123390149E-002
 Born           2   4.8923310741551738E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3062676695268203     
 Born           1   2.6057666342925740E-002
 Born           2   4.5708760161011432E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0035847497818668     
 Born           1   2.6057666342917646E-002
 Born           2   4.5708760154556742E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6193320092761612     
 Born           1   2.6057666342929595E-002
 Born           2   4.5708760155413926E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3130647260751620     
 Born           1   2.7039672123385507E-002
 Born           2   4.8923310731709032E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0014694761367258     
 Born           1   2.6057666342911821E-002
 Born           2   4.5708760158683934E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6193320092713286     
 Born           1   2.6057666342904250E-002
 Born           2   4.5708760160105391E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0015715821985109     
 Born           1   2.7039672123393033E-002
 Born           2   4.8923310736269180E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3062676695271054     
 Born           1   2.6057666342932488E-002
 Born           2   4.5708760153198569E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6193320092752455     
 Born           1   2.6057666342906936E-002
 Born           2   4.5708760151548075E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0035847497808401     
 Born           1   2.6057666342930622E-002
 Born           2   4.5708760156694992E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3130647260751585     
 Born           1   2.7039672123389365E-002
 Born           2   4.8923310735675755E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.471274100008053     
 Born           1   2.0438291905516499E-002
 Born           2   2.7964448241463954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6447435929838310     
 Born           1   2.6768796369951813E-002
 Born           2   4.8540369990760109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2726716224423185     
 Born           1   2.5796091326551574E-002
 Born           2   4.5349764908737047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9744214525488819     
 Born           1   2.5796091326533724E-002
 Born           2   4.5349764912977741E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5520674749295660     
 Born           1   2.5796091326554235E-002
 Born           2   4.5349764912301409E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2793962467745352     
 Born           1   2.6768796369955664E-002
 Born           2   4.8540369985104483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9432042722558394     
 Born           1   2.5796091326530830E-002
 Born           2   4.5349764910891587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5520674749248027     
 Born           1   2.5796091326530452E-002
 Born           2   4.5349764910227737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9433053720229703     
 Born           1   2.6768796369950061E-002
 Born           2   4.8540369993676450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2726716224425982     
 Born           1   2.5796091326552126E-002
 Born           2   4.5349764912978479E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5520674749286787     
 Born           1   2.5796091326532464E-002
 Born           2   4.5349764910560356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9744214525478685     
 Born           1   2.5796091326554336E-002
 Born           2   4.5349764907328126E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2793962467745268     
 Born           1   2.6768796369945839E-002
 Born           2   4.8540369995270634E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   579.87859652621319     
 Born           1   2.0438291905516499E-002
 Born           2   2.7964448241463954E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6447435929838310     
 Born           1   2.6768796369951813E-002
 Born           2   4.8540369990760109E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2726716224423185     
 Born           1   2.5796091326551574E-002
 Born           2   4.5349764908737047E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9744214525488819     
 Born           1   2.5796091326533724E-002
 Born           2   4.5349764912977741E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5520674749295660     
 Born           1   2.5796091326554235E-002
 Born           2   4.5349764912301409E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2793962467745352     
 Born           1   2.6768796369955664E-002
 Born           2   4.8540369985104483E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9432042722558394     
 Born           1   2.5796091326530830E-002
 Born           2   4.5349764910891587E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5520674749248027     
 Born           1   2.5796091326530452E-002
 Born           2   4.5349764910227737E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9433053720229703     
 Born           1   2.6768796369950061E-002
 Born           2   4.8540369993676450E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2726716224425982     
 Born           1   2.5796091326552126E-002
 Born           2   4.5349764912978479E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5520674749286787     
 Born           1   2.5796091326532464E-002
 Born           2   4.5349764910560356E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9744214525478685     
 Born           1   2.5796091326554336E-002
 Born           2   4.5349764907328126E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2793962467745268     
 Born           1   2.6768796369945839E-002
 Born           2   4.8540369995270634E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.205507546701817     
 Born           1   1.9551505600147002E-002
 Born           2   2.6967585589173040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1096757595435207     
 Born           1   2.5666115361793043E-002
 Born           2   4.6935811588555160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1408067578655348     
 Born           1   2.4731502440558186E-002
 Born           2   4.3846191748605594E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8599461426057780     
 Born           1   2.4731502440550081E-002
 Born           2   4.3846191743205704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2880431856493297     
 Born           1   2.4731502440563449E-002
 Born           2   4.3846191747888848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1472368526016421     
 Born           1   2.5666115361796672E-002
 Born           2   4.6935811585993834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7145028670657605     
 Born           1   2.4731502440544170E-002
 Born           2   4.3846191749443268E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2880431856448062     
 Born           1   2.4731502440546831E-002
 Born           2   4.3846191743401945E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7145998324279419     
 Born           1   2.5666115361784592E-002
 Born           2   4.6935811598040933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1408067578658012     
 Born           1   2.4731502440569889E-002
 Born           2   4.3846191740782655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2880431856484860     
 Born           1   2.4731502440548652E-002
 Born           2   4.3846191745391978E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8599461426048081     
 Born           1   2.4731502440562384E-002
 Born           2   4.3846191744814809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1472368526016328     
 Born           1   2.5666115361792016E-002
 Born           2   4.6935811592794425E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   540.57957790483511     
 Born           1   1.9551505600147002E-002
 Born           2   2.6967585589173040E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.1096757595435207     
 Born           1   2.5666115361793043E-002
 Born           2   4.6935811588555160E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1408067578655348     
 Born           1   2.4731502440558186E-002
 Born           2   4.3846191748605594E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8599461426057780     
 Born           1   2.4731502440550081E-002
 Born           2   4.3846191743205704E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.2880431856493297     
 Born           1   2.4731502440563449E-002
 Born           2   4.3846191747888848E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1472368526016421     
 Born           1   2.5666115361796672E-002
 Born           2   4.6935811585993834E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.7145028670657605     
 Born           1   2.4731502440544170E-002
 Born           2   4.3846191749443268E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.2880431856448062     
 Born           1   2.4731502440546831E-002
 Born           2   4.3846191743401945E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.7145998324279419     
 Born           1   2.5666115361784592E-002
 Born           2   4.6935811598040933E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1408067578658012     
 Born           1   2.4731502440569889E-002
 Born           2   4.3846191740782655E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.2880431856484860     
 Born           1   2.4731502440548652E-002
 Born           2   4.3846191745391978E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8599461426048081     
 Born           1   2.4731502440562384E-002
 Born           2   4.3846191744814809E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1472368526016328     
 Born           1   2.5666115361792016E-002
 Born           2   4.6935811592794425E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.54741699493326     
 Born           1   1.6354517195024079E-002
 Born           2   2.3183003477032604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2025256164925580     
 Born           1   2.1599365093744043E-002
 Born           2   4.0645084903684860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6952423948232573     
 Born           1   2.0807120511798522E-002
 Born           2   3.7956511979747315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4730585260111819     
 Born           1   2.0807120511785609E-002
 Born           2   3.7956511982926737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3958267406515255     
 Born           1   2.0807120511797905E-002
 Born           2   3.7956511984591794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7005848770306990     
 Born           1   2.1599365093749646E-002
 Born           2   4.0645084897553785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9416442382013632     
 Born           1   2.0807120511781609E-002
 Born           2   3.7956511989195737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3958267406478324     
 Born           1   2.0807120511784873E-002
 Born           2   3.7956511980502841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9417255647148206     
 Born           1   2.1599365093748851E-002
 Born           2   4.0645084895352400E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6952423948234758     
 Born           1   2.0807120511797360E-002
 Born           2   3.7956511980493835E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3958267406508398     
 Born           1   2.0807120511778823E-002
 Born           2   3.7956511984424813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4730585260103601     
 Born           1   2.0807120511794005E-002
 Born           2   3.7956511984562832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7005848770306924     
 Born           1   2.1599365093751082E-002
 Born           2   4.0645084894838034E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   426.88287045223058     
 Born           1   1.6354517195024079E-002
 Born           2   2.3183003477032604E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2025256164925580     
 Born           1   2.1599365093744043E-002
 Born           2   4.0645084903684860E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6952423948232573     
 Born           1   2.0807120511798522E-002
 Born           2   3.7956511979747315E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4730585260111819     
 Born           1   2.0807120511785609E-002
 Born           2   3.7956511982926737E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.3958267406515255     
 Born           1   2.0807120511797905E-002
 Born           2   3.7956511984591794E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7005848770306990     
 Born           1   2.1599365093749646E-002
 Born           2   4.0645084897553785E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9416442382013632     
 Born           1   2.0807120511781609E-002
 Born           2   3.7956511989195737E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.3958267406478324     
 Born           1   2.0807120511784873E-002
 Born           2   3.7956511980502841E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9417255647148206     
 Born           1   2.1599365093748851E-002
 Born           2   4.0645084895352400E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6952423948234758     
 Born           1   2.0807120511797360E-002
 Born           2   3.7956511980493835E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.3958267406508398     
 Born           1   2.0807120511778823E-002
 Born           2   3.7956511984424813E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4730585260103601     
 Born           1   2.0807120511794005E-002
 Born           2   3.7956511984562832E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7005848770306924     
 Born           1   2.1599365093751082E-002
 Born           2   4.0645084894838034E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   91.833104019703612     
 Born           1   1.3280441457956276E-002
 Born           2   1.9380336541141184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5462590263716480     
 Born           1   1.7608720503466450E-002
 Born           2   3.4155213047318767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2950365714805419     
 Born           1   1.6957790048390674E-002
 Born           2   3.1884456320873735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1254644062795560     
 Born           1   1.6957790048377119E-002
 Born           2   3.1884456320792738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5943342284174578     
 Born           1   1.6957790048391166E-002
 Born           2   3.1884456321506503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2992983149974224     
 Born           1   1.7608720503472130E-002
 Born           2   3.4155213053135085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2473633819956151     
 Born           1   1.6957790048373621E-002
 Born           2   3.1884456324560551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5943342284145676     
 Born           1   1.6957790048370881E-002
 Born           2   3.1884456324176344E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2474287814091669     
 Born           1   1.7608720503467453E-002
 Born           2   3.4155213046547080E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2950365714807071     
 Born           1   1.6957790048392291E-002
 Born           2   3.1884456318302875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5943342284169333     
 Born           1   1.6957790048377466E-002
 Born           2   3.1884456318196820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1254644062789019     
 Born           1   1.6957790048397956E-002
 Born           2   3.1884456315955875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2992983149974164     
 Born           1   1.7608720503467463E-002
 Born           2   3.4155213052750668E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   347.37058078672834     
 Born           1   1.3280441457956276E-002
 Born           2   1.9380336541141184E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5462590263716480     
 Born           1   1.7608720503466450E-002
 Born           2   3.4155213047318767E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2950365714805419     
 Born           1   1.6957790048390674E-002
 Born           2   3.1884456320873735E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1254644062795560     
 Born           1   1.6957790048377119E-002
 Born           2   3.1884456320792738E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.5943342284174578     
 Born           1   1.6957790048391166E-002
 Born           2   3.1884456321506503E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2992983149974224     
 Born           1   1.7608720503472130E-002
 Born           2   3.4155213053135085E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2473633819956151     
 Born           1   1.6957790048373621E-002
 Born           2   3.1884456324560551E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.5943342284145676     
 Born           1   1.6957790048370881E-002
 Born           2   3.1884456324176344E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2474287814091669     
 Born           1   1.7608720503467453E-002
 Born           2   3.4155213046547080E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2950365714807071     
 Born           1   1.6957790048392291E-002
 Born           2   3.1884456318302875E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.5943342284169333     
 Born           1   1.6957790048377466E-002
 Born           2   3.1884456318196820E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1254644062789019     
 Born           1   1.6957790048397956E-002
 Born           2   3.1884456315955875E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2992983149974164     
 Born           1   1.7608720503467463E-002
 Born           2   3.4155213052750668E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.606250328515127     
 Born           1   1.3092329119041341E-002
 Born           2   1.9301428326822226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7102254286065568     
 Born           1   1.7394009680867781E-002
 Born           2   3.4089308804890457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2336866196250298     
 Born           1   1.6749094484666559E-002
 Born           2   3.1819592684306792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0722911732585390     
 Born           1   1.6749094484660818E-002
 Born           2   3.1819592679469733E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4715948712845117     
 Born           1   1.6749094484676534E-002
 Born           2   3.1819592680167559E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2379089203017337     
 Born           1   1.7394009680877197E-002
 Born           2   3.4089308803770503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1410524329773462     
 Born           1   1.6749094484658042E-002
 Born           2   3.1819592682405739E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4715948712817055     
 Born           1   1.6749094484655561E-002
 Born           2   3.1819592682525252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1411177033436730     
 Born           1   1.7394009680869987E-002
 Born           2   3.4089308809311488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2336866196251950     
 Born           1   1.6749094484671018E-002
 Born           2   3.1819592687146480E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4715948712839966     
 Born           1   1.6749094484652872E-002
 Born           2   3.1819592686219203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0722911732578817     
 Born           1   1.6749094484664669E-002
 Born           2   3.1819592691637612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2379089203017295     
 Born           1   1.7394009680876801E-002
 Born           2   3.4089308800191071E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   322.81794663904714     
 Born           1   1.3092329119041341E-002
 Born           2   1.9301428326822226E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7102254286065568     
 Born           1   1.7394009680867781E-002
 Born           2   3.4089308804890457E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2336866196250298     
 Born           1   1.6749094484666559E-002
 Born           2   3.1819592684306792E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0722911732585390     
 Born           1   1.6749094484660818E-002
 Born           2   3.1819592679469733E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.4715948712845117     
 Born           1   1.6749094484676534E-002
 Born           2   3.1819592680167559E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2379089203017337     
 Born           1   1.7394009680877197E-002
 Born           2   3.4089308803770503E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1410524329773462     
 Born           1   1.6749094484658042E-002
 Born           2   3.1819592682405739E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.4715948712817055     
 Born           1   1.6749094484655561E-002
 Born           2   3.1819592682525252E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1411177033436730     
 Born           1   1.7394009680869987E-002
 Born           2   3.4089308809311488E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2336866196251950     
 Born           1   1.6749094484671018E-002
 Born           2   3.1819592687146480E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.4715948712839966     
 Born           1   1.6749094484652872E-002
 Born           2   3.1819592686219203E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0722911732578817     
 Born           1   1.6749094484664669E-002
 Born           2   3.1819592691637612E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2379089203017295     
 Born           1   1.7394009680876801E-002
 Born           2   3.4089308800191071E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.281879225585271     
 Born           1   1.4054718492419321E-002
 Born           2   2.0845274448908289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8066830903679651     
 Born           1   1.8725809192155659E-002
 Born           2   3.6911619411271914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2751076098679477     
 Born           1   1.8030092938184455E-002
 Born           2   3.4452726735671710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1085340746589598     
 Born           1   1.8030092938172627E-002
 Born           2   3.4452726730791269E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5548511152022164     
 Born           1   1.8030092938178661E-002
 Born           2   3.4452726730294169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2797441040418120     
 Born           1   1.8725809192153959E-002
 Born           2   3.6911619413000512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2131964892245404     
 Born           1   1.8030092938169429E-002
 Born           2   3.4452726738372478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5548511151992175     
 Born           1   1.8030092938171635E-002
 Born           2   3.4452726731082371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2132689423147514     
 Born           1   1.8725809192155871E-002
 Born           2   3.6911619404120862E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2751076098681171     
 Born           1   1.8030092938180243E-002
 Born           2   3.4452726729807173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5548511152016804     
 Born           1   1.8030092938168728E-002
 Born           2   3.4452726730422973E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1085340746582255     
 Born           1   1.8030092938184982E-002
 Born           2   3.4452726731916468E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2797441040418129     
 Born           1   1.8725809192151402E-002
 Born           2   3.6911619417352079E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.70523679752216     
 Born           1   1.4054718492419321E-002
 Born           2   2.0845274448908289E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8066830903679651     
 Born           1   1.8725809192155659E-002
 Born           2   3.6911619411271914E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2751076098679477     
 Born           1   1.8030092938184455E-002
 Born           2   3.4452726735671710E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1085340746589598     
 Born           1   1.8030092938172627E-002
 Born           2   3.4452726730791269E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.5548511152022164     
 Born           1   1.8030092938178661E-002
 Born           2   3.4452726730294169E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2797441040418120     
 Born           1   1.8725809192153959E-002
 Born           2   3.6911619413000512E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2131964892245404     
 Born           1   1.8030092938169429E-002
 Born           2   3.4452726738372478E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.5548511151992175     
 Born           1   1.8030092938171635E-002
 Born           2   3.4452726731082371E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2132689423147514     
 Born           1   1.8725809192155871E-002
 Born           2   3.6911619404120862E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2751076098681171     
 Born           1   1.8030092938180243E-002
 Born           2   3.4452726729807173E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.5548511152016804     
 Born           1   1.8030092938168728E-002
 Born           2   3.4452726730422973E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1085340746582255     
 Born           1   1.8030092938184982E-002
 Born           2   3.4452726731916468E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2797441040418129     
 Born           1   1.8725809192151402E-002
 Born           2   3.6911619417352079E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.752025671887907     
 Born           1   1.5084733433042265E-002
 Born           2   2.2488396384905085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0968456446844561     
 Born           1   2.0161294550361822E-002
 Born           2   3.9936977907129580E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3219319776066842     
 Born           1   1.9410937235917306E-002
 Born           2   3.7275449556431467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1494918127396290     
 Born           1   1.9410937235897437E-002
 Born           2   3.7275449562028159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6489534050186068     
 Born           1   1.9410937235913167E-002
 Born           2   3.7275449559527562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3270219220957391     
 Born           1   2.0161294550358911E-002
 Born           2   3.9936977904197579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2947379209575520     
 Born           1   1.9410937235902096E-002
 Born           2   3.7275449555774976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6489534050153694     
 Born           1   1.9410937235897461E-002
 Born           2   3.7275449555627884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2948182226711196     
 Born           1   2.0161294550358547E-002
 Born           2   3.9936977908965101E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3219319776068570     
 Born           1   1.9410937235916997E-002
 Born           2   3.7275449557855065E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6489534050180303     
 Born           1   1.9410937235900937E-002
 Born           2   3.7275449552808761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1494918127388047     
 Born           1   1.9410937235915308E-002
 Born           2   3.7275449556885063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3270219220957227     
 Born           1   2.0161294550352288E-002
 Born           2   3.9936977907971795E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.57828077598430     
 Born           1   1.5084733433042265E-002
 Born           2   2.2488396384905085E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.0968456446844561     
 Born           1   2.0161294550361822E-002
 Born           2   3.9936977907129580E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3219319776066842     
 Born           1   1.9410937235917306E-002
 Born           2   3.7275449556431467E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1494918127396290     
 Born           1   1.9410937235897437E-002
 Born           2   3.7275449562028159E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.6489534050186068     
 Born           1   1.9410937235913167E-002
 Born           2   3.7275449559527562E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3270219220957391     
 Born           1   2.0161294550358911E-002
 Born           2   3.9936977904197579E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2947379209575520     
 Born           1   1.9410937235902096E-002
 Born           2   3.7275449555774976E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.6489534050153694     
 Born           1   1.9410937235897461E-002
 Born           2   3.7275449555627884E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2948182226711196     
 Born           1   2.0161294550358547E-002
 Born           2   3.9936977908965101E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3219319776068570     
 Born           1   1.9410937235916997E-002
 Born           2   3.7275449557855065E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.6489534050180303     
 Born           1   1.9410937235900937E-002
 Born           2   3.7275449552808761E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1494918127388047     
 Born           1   1.9410937235915308E-002
 Born           2   3.7275449556885063E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3270219220957227     
 Born           1   2.0161294550352288E-002
 Born           2   3.9936977907971795E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.987223813594696     
 Born           1   1.6132633384673297E-002
 Born           2   2.4152335581404159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5414316523454374     
 Born           1   2.1633914582078209E-002
 Born           2   4.3026432346008933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3721060230542350     
 Born           1   2.0827604335660631E-002
 Born           2   4.0158115780322501E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1933660129139236     
 Born           1   2.0827604335646288E-002
 Born           2   4.0158115778740813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7497722043988513     
 Born           1   2.0827604335657147E-002
 Born           2   4.0158115783892122E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3776665428276105     
 Born           1   2.1633914582071815E-002
 Born           2   4.3026432363727629E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3820982668997566     
 Born           1   2.0827604335648901E-002
 Born           2   4.0158115775342300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7497722043953927     
 Born           1   2.0827604335643783E-002
 Born           2   4.0158115780123367E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3821866975256971     
 Born           1   2.1633914582069414E-002
 Born           2   4.3026432359790295E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3721060230544153     
 Born           1   2.0827604335654309E-002
 Born           2   4.0158115783417363E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7497722043982527     
 Born           1   2.0827604335639741E-002
 Born           2   4.0158115779130075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1933660129130104     
 Born           1   2.0827604335653095E-002
 Born           2   4.0158115786290512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3776665428275980     
 Born           1   2.1633914582070923E-002
 Born           2   4.3026432359973349E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.88717037288484     
 Born           1   1.6132633384673297E-002
 Born           2   2.4152335581404159E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.5414316523454374     
 Born           1   2.1633914582078209E-002
 Born           2   4.3026432346008933E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3721060230542350     
 Born           1   2.0827604335660631E-002
 Born           2   4.0158115780322501E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1933660129139236     
 Born           1   2.0827604335646288E-002
 Born           2   4.0158115778740813E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7497722043988513     
 Born           1   2.0827604335657147E-002
 Born           2   4.0158115783892122E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3776665428276105     
 Born           1   2.1633914582071815E-002
 Born           2   4.3026432363727629E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3820982668997566     
 Born           1   2.0827604335648901E-002
 Born           2   4.0158115775342300E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7497722043953927     
 Born           1   2.0827604335643783E-002
 Born           2   4.0158115780123367E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3821866975256971     
 Born           1   2.1633914582069414E-002
 Born           2   4.3026432359790295E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3721060230544153     
 Born           1   2.0827604335654309E-002
 Born           2   4.0158115783417363E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7497722043982527     
 Born           1   2.0827604335639741E-002
 Born           2   4.0158115779130075E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1933660129130104     
 Born           1   2.0827604335653095E-002
 Born           2   4.0158115786290512E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3776665428275980     
 Born           1   2.1633914582070923E-002
 Born           2   4.3026432359973349E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.636589137423748     
 Born           1   1.7110872256745905E-002
 Born           2   2.5699982140533498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.026104293083185     
 Born           1   2.3021436735517643E-002
 Born           2   4.5926736248722877E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4212346585794218     
 Born           1   2.2162486141667676E-002
 Born           2   4.2864409024249862E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2363135583829818     
 Born           1   2.2162486141651803E-002
 Born           2   4.2864409028795136E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8484762411158067     
 Born           1   2.2162486141658944E-002
 Born           2   4.2864409029278087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4272417983510861     
 Born           1   2.3021436735516879E-002
 Born           2   4.5926736244363144E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4676251854548625     
 Born           1   2.2162486141658441E-002
 Born           2   4.2864409023823879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8484762411121323     
 Born           1   2.2162486141651380E-002
 Born           2   4.2864409024393662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4677213156503424     
 Born           1   2.3021436735521462E-002
 Born           2   4.5926736248200793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4212346585796214     
 Born           1   2.2162486141673873E-002
 Born           2   4.2864409013322351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8484762411151756     
 Born           1   2.2162486141649364E-002
 Born           2   4.2864409019880541E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2363135583819920     
 Born           1   2.2162486141673356E-002
 Born           2   4.2864409024339885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4272417983510779     
 Born           1   2.3021436735519301E-002
 Born           2   4.5926736245610078E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.60588057119031     
 Born           1   1.7110872256745905E-002
 Born           2   2.5699982140533498E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.026104293083185     
 Born           1   2.3021436735517643E-002
 Born           2   4.5926736248722877E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4212346585794218     
 Born           1   2.2162486141667676E-002
 Born           2   4.2864409024249862E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2363135583829818     
 Born           1   2.2162486141651803E-002
 Born           2   4.2864409028795136E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8484762411158067     
 Born           1   2.2162486141658944E-002
 Born           2   4.2864409029278087E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4272417983510861     
 Born           1   2.3021436735516879E-002
 Born           2   4.5926736244363144E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4676251854548625     
 Born           1   2.2162486141658441E-002
 Born           2   4.2864409023823879E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8484762411121323     
 Born           1   2.2162486141651380E-002
 Born           2   4.2864409024393662E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4677213156503424     
 Born           1   2.3021436735521462E-002
 Born           2   4.5926736248200793E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4212346585796214     
 Born           1   2.2162486141673873E-002
 Born           2   4.2864409013322351E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8484762411151756     
 Born           1   2.2162486141649364E-002
 Born           2   4.2864409019880541E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2363135583819920     
 Born           1   2.2162486141673356E-002
 Born           2   4.2864409024339885E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4272417983510779     
 Born           1   2.3021436735519301E-002
 Born           2   4.5926736245610078E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   65.957034721870670     
 Born           1   1.7894421706166837E-002
 Born           2   2.6936177956375721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.340727153072464     
 Born           1   2.4143588675211908E-002
 Born           2   4.8265750581742633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4623151553397673     
 Born           1   2.3242115838452926E-002
 Born           2   4.5047038665502384E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2722156433193601     
 Born           1   2.3242115838449644E-002
 Born           2   4.5047038649140065E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9309996246876171     
 Born           1   2.3242115838456642E-002
 Born           2   4.5047038652692040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4686845564393138     
 Born           1   2.4143588675222996E-002
 Born           2   4.8265750573361235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5391308383211202     
 Born           1   2.3242115838451441E-002
 Born           2   4.5047038646120129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9309996246837637     
 Born           1   2.3242115838436168E-002
 Born           2   4.5047038658891610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5392332010479892     
 Born           1   2.4143588675219596E-002
 Born           2   4.8265750568607422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4623151553399638     
 Born           1   2.3242115838456600E-002
 Born           2   4.5047038665917403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9309996246869656     
 Born           1   2.3242115838433192E-002
 Born           2   4.5047038654056123E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2722156433182974     
 Born           1   2.3242115838453852E-002
 Born           2   4.5047038660061871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4686845564393292     
 Born           1   2.4143588675214361E-002
 Born           2   4.8265750569912205E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.67781307211720     
 Born           1   1.7894421706166837E-002
 Born           2   2.6936177956375721E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.340727153072464     
 Born           1   2.4143588675211908E-002
 Born           2   4.8265750581742633E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4623151553397673     
 Born           1   2.3242115838452926E-002
 Born           2   4.5047038665502384E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2722156433193601     
 Born           1   2.3242115838449644E-002
 Born           2   4.5047038649140065E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9309996246876171     
 Born           1   2.3242115838456642E-002
 Born           2   4.5047038652692040E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4686845564393138     
 Born           1   2.4143588675222996E-002
 Born           2   4.8265750573361235E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5391308383211202     
 Born           1   2.3242115838451441E-002
 Born           2   4.5047038646120129E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9309996246837637     
 Born           1   2.3242115838436168E-002
 Born           2   4.5047038658891610E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5392332010479892     
 Born           1   2.4143588675219596E-002
 Born           2   4.8265750568607422E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4623151553399638     
 Born           1   2.3242115838456600E-002
 Born           2   4.5047038665917403E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9309996246869656     
 Born           1   2.3242115838433192E-002
 Born           2   4.5047038654056123E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2722156433182974     
 Born           1   2.3242115838453852E-002
 Born           2   4.5047038660061871E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4686845564393292     
 Born           1   2.4143588675214361E-002
 Born           2   4.8265750569912205E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   70.839854454659331     
 Born           1   1.8345426881958723E-002
 Born           2   2.7646129698505509E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.211312409446244     
 Born           1   2.4796391485395749E-002
 Born           2   4.9623240562196359E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4870368586134302     
 Born           1   2.3870204651902094E-002
 Born           2   4.6313805130216121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2938140846819952     
 Born           1   2.3870204651882353E-002
 Born           2   4.6313805130142259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9806532348447035     
 Born           1   2.3870204651905549E-002
 Born           2   4.6313805133726510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4936163865166086     
 Born           1   2.4796391485391377E-002
 Born           2   4.9623240569201457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5821546504963999     
 Born           1   2.3870204651888445E-002
 Born           2   4.6313805129136032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9806532348407564     
 Born           1   2.3870204651880406E-002
 Born           2   4.6313805128155100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5822606191989297     
 Born           1   2.4796391485391853E-002
 Born           2   4.9623240571400287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4870368586136320     
 Born           1   2.3870204651901757E-002
 Born           2   4.6313805137635106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9806532348440324     
 Born           1   2.3870204651887519E-002
 Born           2   4.6313805128875511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2938140846809052     
 Born           1   2.3870204651902361E-002
 Born           2   4.6313805134630301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4936163865166063     
 Born           1   2.4796391485393036E-002
 Born           2   4.9623240572164812E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.21341474153013     
 Born           1   1.8345426881958723E-002
 Born           2   2.7646129698505509E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.211312409446244     
 Born           1   2.4796391485395749E-002
 Born           2   4.9623240562196359E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4870368586134302     
 Born           1   2.3870204651902094E-002
 Born           2   4.6313805130216121E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2938140846819952     
 Born           1   2.3870204651882353E-002
 Born           2   4.6313805130142259E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9806532348447035     
 Born           1   2.3870204651905549E-002
 Born           2   4.6313805133726510E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4936163865166086     
 Born           1   2.4796391485391377E-002
 Born           2   4.9623240569201457E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5821546504963999     
 Born           1   2.3870204651888445E-002
 Born           2   4.6313805129136032E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9806532348407564     
 Born           1   2.3870204651880406E-002
 Born           2   4.6313805128155100E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5822606191989297     
 Born           1   2.4796391485391853E-002
 Born           2   4.9623240571400287E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4870368586136320     
 Born           1   2.3870204651901757E-002
 Born           2   4.6313805137635106E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9806532348440324     
 Born           1   2.3870204651887519E-002
 Born           2   4.6313805128875511E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2938140846809052     
 Born           1   2.3870204651902361E-002
 Born           2   4.6313805134630301E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4936163865166063     
 Born           1   2.4796391485393036E-002
 Born           2   4.9623240572164812E-005
 end RHOVAL
10.11.2023 12:17:32:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:17:32:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71230342
          p =  0.74954846
          d =  9.54735070
          ns   9.54735070
          -------------------
          TOT 11.00594952
   ==========================
      2   s =  0.70950305
          p =  0.70606438
          d =  9.54045128
          ns   9.54045128
          -------------------
          TOT 10.95248660
   ==========================
      3   s =  0.70949491
          p =  0.70605898
          d =  9.54045111
          ns   9.54045111
          -------------------
          TOT 10.95247331
   ==========================
      4   s =  0.70949491
          p =  0.70605898
          d =  9.54045111
          ns   9.54045111
          -------------------
          TOT 10.95247331
   ==========================
      5   s =  0.70949491
          p =  0.70605898
          d =  9.54045111
          ns   9.54045111
          -------------------
          TOT 10.95247331
   ==========================
      6   s =  0.70950305
          p =  0.70606438
          d =  9.54045128
          ns   9.54045128
          -------------------
          TOT 10.95248660
   ==========================
      7   s =  0.70949491
          p =  0.70605898
          d =  9.54045111
          ns   9.54045111
          -------------------
          TOT 10.95247331
   ==========================
      8   s =  0.70949491
          p =  0.70605898
          d =  9.54045111
          ns   9.54045111
          -------------------
          TOT 10.95247331
   ==========================
      9   s =  0.70950305
          p =  0.70606438
          d =  9.54045128
          ns   9.54045128
          -------------------
          TOT 10.95248660
   ==========================
     10   s =  0.70949491
          p =  0.70605898
          d =  9.54045111
          ns   9.54045111
          -------------------
          TOT 10.95247331
   ==========================
     11   s =  0.70949491
          p =  0.70605898
          d =  9.54045111
          ns   9.54045111
          -------------------
          TOT 10.95247331
   ==========================
     12   s =  0.70949491
          p =  0.70605898
          d =  9.54045111
          ns   9.54045111
          -------------------
          TOT 10.95247331
   ==========================
     13   s =  0.70950305
          p =  0.70606438
          d =  9.54045128
          ns   9.54045128
          -------------------
          TOT 10.95248660

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

10.11.2023 12:17:32:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:17:32:  >>>>>>>>>>>>>>>>>>>>> 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 12:17:32:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:32:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.005950
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =     0.005950

  Atom    2 charge in wigner seitz cell =   28.952487
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047513

  Atom    3 charge in wigner seitz cell =   28.952473
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047527

  Atom    4 charge in wigner seitz cell =   28.952473
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047527

  Atom    5 charge in wigner seitz cell =   28.952473
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047527

  Atom    6 charge in wigner seitz cell =   28.952487
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047513

  Atom    7 charge in wigner seitz cell =   28.952473
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047527

  Atom    8 charge in wigner seitz cell =   28.952473
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047527

  Atom    9 charge in wigner seitz cell =   28.952487
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047513

  Atom   10 charge in wigner seitz cell =   28.952473
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047527

  Atom   11 charge in wigner seitz cell =   28.952473
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047527

  Atom   12 charge in wigner seitz cell =   28.952473
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047527

  Atom   13 charge in wigner seitz cell =   28.952487
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047513

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:17:32:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:32:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:32:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:32:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:17:32:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:32:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:32:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:32:  >>>>>>>>>>>>>>>>>>>>> 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 12:17:33:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:33:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:33:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:33:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:33:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:33:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  2.3878D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  9.1359D-03
      rms-error for atom  2 :v+ + v- =  2.2495D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  9.3266D-03
      rms-error for atom  3 :v+ + v- =  2.2491D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  9.3292D-03
      rms-error for atom  4 :v+ + v- =  2.2491D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  9.3292D-03
      rms-error for atom  5 :v+ + v- =  2.2491D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  9.3292D-03
      rms-error for atom  6 :v+ + v- =  2.2495D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  9.3266D-03
      rms-error for atom  7 :v+ + v- =  2.2491D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  9.3292D-03
      rms-error for atom  8 :v+ + v- =  2.2491D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  9.3292D-03
      rms-error for atom  9 :v+ + v- =  2.2495D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  9.3266D-03
      rms-error for atom 10 :v+ + v- =  2.2491D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  9.3292D-03
      rms-error for atom 11 :v+ + v- =  2.2491D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  9.3292D-03
      rms-error for atom 12 :v+ + v- =  2.2491D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  9.3292D-03
      rms-error for atom 13 :v+ + v- =  2.2495D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  9.3266D-03
      ITERATION   6 average rms-error : v+ + v- =  9.5840D-03
10.11.2023 12:17:33:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:33:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   5.3604995255664080E-015
 cutting pot. ispin           1 iatom           1 ilm           3 rms   8.5188688096796260E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   9.8917753398496487E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   1.7054076506928274E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   9.0652784131486091E-017
 cutting pot. ispin           1 iatom           1 ilm           7 rms   1.3103724671073680E-007
 cutting pot. ispin           1 iatom           1 ilm           8 rms   5.5001859684269600E-017
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.7827467822171661E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   5.3673150252390976E-016
 cutting pot. ispin           1 iatom           1 ilm          11 rms   1.9433909334962552E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   5.6767634820748956E-016
 cutting pot. ispin           1 iatom           1 ilm          13 rms   9.8564895930712061E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   9.0774176374466110E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   1.5365842288529005E-016
 cutting pot. ispin           1 iatom           1 ilm          16 rms   9.7468221962207978E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.4898822538665931E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   9.8937147183158487E-018
 cutting pot. ispin           1 iatom           1 ilm          19 rms   1.8878716177292038E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   4.2584564611431814E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   3.0836360888873573E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.3578607687942895E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   8.0704232809436665E-018
 cutting pot. ispin           1 iatom           2 ilm           3 rms   3.9889524505867390E-016
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.4865986786603432E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   5.3680022352790093E-017
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.2092240748486778E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   2.3481115500853069E-016
 cutting pot. ispin           1 iatom           2 ilm           9 rms   4.8364143746955346E-016
 cutting pot. ispin           1 iatom           2 ilm          10 rms   3.1736153561497707E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   9.3546400471481456E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.6448273607530787E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   4.5634199452151592E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.6448273607516654E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.0429595225071764E-016
 cutting pot. ispin           1 iatom           2 ilm          16 rms   3.1736153561568337E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.8538578274616419E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   5.7325803357525899E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.5436460297754844E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   2.4822896817218941E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   9.2137821832219345E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   1.5897917105809696E-016
 cutting pot. ispin           1 iatom           2 ilm          24 rms   2.4928214203806845E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   3.2505538670704077E-015
 cutting pot. ispin           1 iatom           3 ilm           5 rms   2.2605498533688885E-016
 cutting pot. ispin           1 iatom           3 ilm           6 rms   1.2390696225448924E-015
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1048888109040369E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.4859624018471235E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.3769661896643567E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   3.0335906621740425E-016
 cutting pot. ispin           1 iatom           3 ilm          11 rms   6.4767343943016046E-017
 cutting pot. ispin           1 iatom           3 ilm          12 rms   3.0613457575995238E-016
 cutting pot. ispin           1 iatom           3 ilm          13 rms   3.7607753999062020E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   2.9722568836051678E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.0323270591061730E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   3.8101966516565565E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   3.7518510033695355E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   1.1487375585256859E-016
 cutting pot. ispin           1 iatom           3 ilm          19 rms   3.3673240055713649E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   4.2179790794709825E-017
 cutting pot. ispin           1 iatom           3 ilm          22 rms   5.4579299256696619E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.4912417896373147E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.4442298630340538E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   6.3175817688148135E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   5.2252738993471427E-017
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.4859624014277221E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1048888108994784E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   1.8059805055139839E-016
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.3769661896699847E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   3.8101966516554099E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   1.1375711844423179E-017
 cutting pot. ispin           1 iatom           4 ilm          12 rms   2.9722568836032927E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   3.7607753999059683E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   8.3308971863907720E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.0323270591130208E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   5.6834054005340274E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   1.4527986794607428E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.4442298630297590E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   1.1304340464224636E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   5.4579299265714884E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   7.4526976794514216E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.4912417896386745E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   1.7895105016887742E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   3.1695622769163157E-015
 cutting pot. ispin           1 iatom           5 ilm           5 rms   1.6118446062673623E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.2111873433049722E-015
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1048888109009665E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.4859624018465142E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.3769661896647676E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   3.2207429836109891E-016
 cutting pot. ispin           1 iatom           5 ilm          11 rms   6.8144175598994876E-017
 cutting pot. ispin           1 iatom           5 ilm          12 rms   3.0466138632711934E-016
 cutting pot. ispin           1 iatom           5 ilm          13 rms   3.7607753999065478E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   2.9722568836040842E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.0323270591062836E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   3.8101966516555043E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   3.1827234483516535E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   1.1067001057050384E-016
 cutting pot. ispin           1 iatom           5 ilm          19 rms   3.3489752013528515E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   4.0902046739125794E-017
 cutting pot. ispin           1 iatom           5 ilm          22 rms   5.4579299256697514E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.4912417896374163E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.4442298630339834E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   3.4181475467197212E-016
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.4865986786603579E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   2.2071337449022456E-017
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.2092240748464617E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   9.1949592883700694E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   4.1854218863628362E-016
 cutting pot. ispin           1 iatom           6 ilm          10 rms   3.1736153561524476E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   1.2101378445355069E-017
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.6448273607523338E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   3.9329613113457268E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.6448273607507303E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   9.5804726407760235E-017
 cutting pot. ispin           1 iatom           6 ilm          16 rms   3.1736153561543444E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.6299458761948769E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   8.3329442188987845E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.5436460297751708E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   3.5916866749487632E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   5.4757259199339743E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   1.5488960535471782E-016
 cutting pot. ispin           1 iatom           6 ilm          24 rms   1.1902144662189588E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   9.2956215651323861E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   1.0073475363582080E-016
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.4859624014275969E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1048888108989645E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   1.8085290893181714E-016
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.3769661896708684E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   3.8101966516555796E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   4.8339261711863792E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   2.9722568836033279E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   3.7607753999064519E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   8.3036110273501009E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.0323270591129325E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   8.0281619739794488E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   1.8528008195024463E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.4442298630297433E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   1.1157827610866846E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   5.4579299265714329E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   6.8353410043067824E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.4912417896389003E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   1.8114112025090810E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   3.3094155555777591E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   7.9749067127745250E-017
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.4859624014267913E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1048888109083141E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   5.7248789482742452E-017
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.3769661896573701E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   3.8101966516559200E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   1.1061444109119000E-017
 cutting pot. ispin           1 iatom           8 ilm          12 rms   2.9722568836052031E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   3.7607753999023113E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   2.3016890914761317E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.0323270591076117E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   2.9792443987230427E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   2.9255236647020730E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.4442298630299596E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   1.6910168686446975E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   5.4579299265681261E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   2.6784680740836677E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.4912417896357000E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   8.1443166482828849E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   4.2397504458160242E-016
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.4865986786601584E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   5.7722123560553529E-017
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.2092240748481313E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   2.3776030892755719E-016
 cutting pot. ispin           1 iatom           9 ilm           9 rms   6.5495690511215942E-016
 cutting pot. ispin           1 iatom           9 ilm          10 rms   3.1736153561492416E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   3.2718508294704855E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.6448273607528738E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   4.6646441524874907E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.6448273607517185E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   7.7676850773035985E-017
 cutting pot. ispin           1 iatom           9 ilm          16 rms   3.1736153561575769E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.8806772844234284E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   1.0642397038818942E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.5436460297754722E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   4.7583128007657737E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   9.7158063826778231E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   2.0644303159581503E-016
 cutting pot. ispin           1 iatom           9 ilm          24 rms   2.4732983152714476E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   2.8145900864760178E-015
 cutting pot. ispin           1 iatom          10 ilm           5 rms   2.8796979508409820E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   1.0884934494419709E-015
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1048888109059332E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.4859624018464882E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.3769661896626664E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   2.6229127671779943E-016
 cutting pot. ispin           1 iatom          10 ilm          11 rms   7.0295854419814964E-017
 cutting pot. ispin           1 iatom          10 ilm          12 rms   2.3771937656227168E-016
 cutting pot. ispin           1 iatom          10 ilm          13 rms   3.7607753999051828E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   2.9722568836053337E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.0323270591053582E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   3.8101966516567787E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   3.1019849690190585E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   9.9973624929320973E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   4.5508760110586762E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   3.7329847307412297E-017
 cutting pot. ispin           1 iatom          10 ilm          22 rms   5.4579299256693502E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.4912417896368745E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.4442298630340069E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   4.3719159005798110E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   6.9008365449229498E-017
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.4859624014265973E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1048888109075010E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   5.6899013413676539E-017
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.3769661896580292E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   3.8101966516560193E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   7.0341286854008395E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   2.9722568836049559E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   3.7607753999026095E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   2.8252669099235481E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.0323270591077646E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   3.7040978451265280E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   1.3771125419122007E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.4442298630299477E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   8.2879556773799493E-018
 cutting pot. ispin           1 iatom          11 ilm          20 rms   5.4579299265679241E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   3.9146884539538314E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.4912417896358613E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   8.4740479403719003E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   2.8127857741761985E-015
 cutting pot. ispin           1 iatom          12 ilm           5 rms   1.9298216574109105E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   1.0307309849955109E-015
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1048888109024226E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.4859624018460285E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.3769661896626620E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   2.7679612223336574E-016
 cutting pot. ispin           1 iatom          12 ilm          11 rms   7.0700593181843036E-017
 cutting pot. ispin           1 iatom          12 ilm          12 rms   2.4870688616401487E-016
 cutting pot. ispin           1 iatom          12 ilm          13 rms   3.7607753999055959E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   2.9722568836043449E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.0323270591053588E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   3.8101966516556289E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   3.1698031186439494E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   9.3951763656331168E-017
 cutting pot. ispin           1 iatom          12 ilm          19 rms   4.0208321226573060E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   3.5060122993691525E-017
 cutting pot. ispin           1 iatom          12 ilm          22 rms   5.4579299256694153E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.4912417896368745E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.4442298630339492E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   5.3033426629988056E-016
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.4865986786600131E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   5.7167686465270524E-017
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.2092240748463175E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   1.2789315906837363E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms   2.3292842451108492E-016
 cutting pot. ispin           1 iatom          13 ilm          10 rms   3.1736153561515894E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   6.1517461870639077E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.6448273607520330E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   6.1064797947007883E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.6448273607508393E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   7.7669437540613200E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   3.1736153561549526E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.6508427641400977E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   6.8384864013355726E-018
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.5436460297751323E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   5.1369818278451714E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   5.3100857170927971E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   1.1659553033822863E-016
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.7012394194633713E-017
10.11.2023 12:17:33:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:33:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:34:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:34:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.57919808 p =  -428.73457375

       valence  contribution :  s =    -0.29151553 p =    -0.20842947
                                d =    -1.85230485
                                ns      0.00102170
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.66499998
                                   band energy per atom :   -2.3512281551

     coulomb  contribution :   0   1423.44926617  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00000300
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.44926317

     ex.-cor. contribution :   0   -130.09110275  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00163715
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08946560

     eff. pot. contribution     :  -2704.16104674
     total double counting contribution                 :  -1410.80124917

   Total contribution of atom  1 = -3309.46624915
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.54523013 p =  -428.66545488

       valence  contribution :  s =    -0.27755757 p =    -0.19124477
                                d =    -1.79418021
                                ns      0.00118531
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.47248224
                                   band energy per atom :   -2.2617972378

     coulomb  contribution :   0   1422.74709146  1     -0.00010353
                               2      0.00000396  3     -0.00000126
                               4     -0.00000095
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.74698968

     ex.-cor. contribution :   0   -130.05409430  1     -0.00007243
                               2     -0.00000554  3     -0.00000084
                               4      0.00175346
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05241965

     eff. pot. contribution     :  -2703.63721721
     total double counting contribution                 :  -1410.94264718

   Total contribution of atom  2 = -3309.41512942
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.54523939 p =  -428.66547407

       valence  contribution :  s =    -0.27755249 p =    -0.19124757
                                d =    -1.79419432
                                ns      0.00118519
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.47252265
                                   band energy per atom :   -2.2618091872

     coulomb  contribution :   0   1422.74687904  1     -0.00010351
                               2      0.00000396  3     -0.00000125
                               4     -0.00000094
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.74677729

     ex.-cor. contribution :   0   -130.05408599  1     -0.00007239
                               2     -0.00000553  3     -0.00000084
                               4      0.00175325
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05241150

     eff. pot. contribution     :  -2703.63695622
     total double counting contribution                 :  -1410.94259043

   Total contribution of atom  3 = -3309.41511308
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.54523939 p =  -428.66547407

       valence  contribution :  s =    -0.27755249 p =    -0.19124757
                                d =    -1.79419432
                                ns      0.00118519
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.47252265
                                   band energy per atom :   -2.2618091872

     coulomb  contribution :   0   1422.74687904  1     -0.00010351
                               2      0.00000396  3     -0.00000125
                               4     -0.00000094
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.74677729

     ex.-cor. contribution :   0   -130.05408599  1     -0.00007239
                               2     -0.00000553  3     -0.00000084
                               4      0.00175325
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05241150

     eff. pot. contribution     :  -2703.63695622
     total double counting contribution                 :  -1410.94259043

   Total contribution of atom  4 = -3309.41511308
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.54523939 p =  -428.66547407

       valence  contribution :  s =    -0.27755249 p =    -0.19124757
                                d =    -1.79419432
                                ns      0.00118519
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.47252265
                                   band energy per atom :   -2.2618091872

     coulomb  contribution :   0   1422.74687904  1     -0.00010351
                               2      0.00000396  3     -0.00000125
                               4     -0.00000094
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.74677729

     ex.-cor. contribution :   0   -130.05408599  1     -0.00007239
                               2     -0.00000553  3     -0.00000084
                               4      0.00175325
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05241150

     eff. pot. contribution     :  -2703.63695622
     total double counting contribution                 :  -1410.94259043

   Total contribution of atom  5 = -3309.41511308
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.54523013 p =  -428.66545488

       valence  contribution :  s =    -0.27755757 p =    -0.19124477
                                d =    -1.79418021
                                ns      0.00118531
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.47248224
                                   band energy per atom :   -2.2617972378

     coulomb  contribution :   0   1422.74709146  1     -0.00010353
                               2      0.00000396  3     -0.00000126
                               4     -0.00000095
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.74698968

     ex.-cor. contribution :   0   -130.05409430  1     -0.00007243
                               2     -0.00000554  3     -0.00000084
                               4      0.00175346
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05241965

     eff. pot. contribution     :  -2703.63721721
     total double counting contribution                 :  -1410.94264718

   Total contribution of atom  6 = -3309.41512942
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.54523939 p =  -428.66547407

       valence  contribution :  s =    -0.27755249 p =    -0.19124757
                                d =    -1.79419432
                                ns      0.00118519
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.47252265
                                   band energy per atom :   -2.2618091872

     coulomb  contribution :   0   1422.74687904  1     -0.00010351
                               2      0.00000396  3     -0.00000125
                               4     -0.00000094
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.74677729

     ex.-cor. contribution :   0   -130.05408599  1     -0.00007239
                               2     -0.00000553  3     -0.00000084
                               4      0.00175325
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05241150

     eff. pot. contribution     :  -2703.63695622
     total double counting contribution                 :  -1410.94259043

   Total contribution of atom  7 = -3309.41511308
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.54523939 p =  -428.66547407

       valence  contribution :  s =    -0.27755249 p =    -0.19124757
                                d =    -1.79419432
                                ns      0.00118519
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.47252265
                                   band energy per atom :   -2.2618091872

     coulomb  contribution :   0   1422.74687904  1     -0.00010351
                               2      0.00000396  3     -0.00000125
                               4     -0.00000094
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.74677729

     ex.-cor. contribution :   0   -130.05408599  1     -0.00007239
                               2     -0.00000553  3     -0.00000084
                               4      0.00175325
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05241150

     eff. pot. contribution     :  -2703.63695622
     total double counting contribution                 :  -1410.94259043

   Total contribution of atom  8 = -3309.41511308
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.54523013 p =  -428.66545488

       valence  contribution :  s =    -0.27755757 p =    -0.19124477
                                d =    -1.79418021
                                ns      0.00118531
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.47248224
                                   band energy per atom :   -2.2617972378

     coulomb  contribution :   0   1422.74709146  1     -0.00010353
                               2      0.00000396  3     -0.00000126
                               4     -0.00000095
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.74698968

     ex.-cor. contribution :   0   -130.05409430  1     -0.00007243
                               2     -0.00000554  3     -0.00000084
                               4      0.00175346
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05241965

     eff. pot. contribution     :  -2703.63721721
     total double counting contribution                 :  -1410.94264718

   Total contribution of atom  9 = -3309.41512942
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.54523939 p =  -428.66547407

       valence  contribution :  s =    -0.27755249 p =    -0.19124757
                                d =    -1.79419432
                                ns      0.00118519
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.47252265
                                   band energy per atom :   -2.2618091872

     coulomb  contribution :   0   1422.74687904  1     -0.00010351
                               2      0.00000396  3     -0.00000125
                               4     -0.00000094
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.74677729

     ex.-cor. contribution :   0   -130.05408599  1     -0.00007239
                               2     -0.00000553  3     -0.00000084
                               4      0.00175325
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05241150

     eff. pot. contribution     :  -2703.63695622
     total double counting contribution                 :  -1410.94259043

   Total contribution of atom 10 = -3309.41511308
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.54523939 p =  -428.66547407

       valence  contribution :  s =    -0.27755249 p =    -0.19124757
                                d =    -1.79419432
                                ns      0.00118519
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.47252265
                                   band energy per atom :   -2.2618091872

     coulomb  contribution :   0   1422.74687904  1     -0.00010351
                               2      0.00000396  3     -0.00000125
                               4     -0.00000094
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.74677729

     ex.-cor. contribution :   0   -130.05408599  1     -0.00007239
                               2     -0.00000553  3     -0.00000084
                               4      0.00175325
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05241150

     eff. pot. contribution     :  -2703.63695622
     total double counting contribution                 :  -1410.94259043

   Total contribution of atom 11 = -3309.41511308
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.54523939 p =  -428.66547407

       valence  contribution :  s =    -0.27755249 p =    -0.19124757
                                d =    -1.79419432
                                ns      0.00118519
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.47252265
                                   band energy per atom :   -2.2618091872

     coulomb  contribution :   0   1422.74687904  1     -0.00010351
                               2      0.00000396  3     -0.00000125
                               4     -0.00000094
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.74677729

     ex.-cor. contribution :   0   -130.05408599  1     -0.00007239
                               2     -0.00000553  3     -0.00000084
                               4      0.00175325
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05241150

     eff. pot. contribution     :  -2703.63695622
     total double counting contribution                 :  -1410.94259043

   Total contribution of atom 12 = -3309.41511308
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.54523013 p =  -428.66545488

       valence  contribution :  s =    -0.27755757 p =    -0.19124477
                                d =    -1.79418021
                                ns      0.00118531
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.47248224
                                   band energy per atom :   -2.2617972378

     coulomb  contribution :   0   1422.74709146  1     -0.00010353
                               2      0.00000396  3     -0.00000126
                               4     -0.00000095
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.74698968

     ex.-cor. contribution :   0   -130.05409430  1     -0.00007243
                               2     -0.00000554  3     -0.00000084
                               4      0.00175346
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05241965

     eff. pot. contribution     :  -2703.63721721
     total double counting contribution                 :  -1410.94264718

   Total contribution of atom 13 = -3309.41512942
                                   sum of band energies :  -29.4928906039
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.44767146
                                eV  :  -585354.81852829
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:17:34:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:34:  received stop signal: exiting scf cycle
10.11.2023 12:17:34:  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:34:  >>>>>>>>>>>>>>>>>>>>> end program >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:34:  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
