# serial: JuKKR_v3.1-2171-g4e8e776c_gnu_20231110122325
10.11.2023 12:23:25:  >>>>>>>>>>>>>>>>>>>>> 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 =             5
 ########################################
  TESTFLAG=         
 ########################################

 ########################################
  RUNFLAGS         
 ########################################
 
 ########################################
10.11.2023 12:23:25:  <<<<<<<<<<<<<<<<<<< end read_config <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:25:  >>>>>>>>>>>>>>>>>>>>> set_gaunt_harmonics >>>>>>>>>>>>>>>>>>>>>
 ------------------------------------------------------
 ------- MODULE: GAUNTHAROMICS           --------------
 ------------------------------------------------------
  min. LMAX VALUE =            2
  max. LMAX VALUE =            4
  creating GAUNTCOEFF in this range
10.11.2023 12:23:25:  <<<<<<<<<<<<<<<<<<< end set_gaunt_harmonics <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:25:  >>>>>>>>>>>>>>>>>>>>> PRECONDITIONING_start >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:25:  >>>>>>>>>>>> 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      30.0             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 12:23:25:  <<<<<<<<<<<< preconditioning end read_atominfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:25:  >>>>>>>>>>>>>>>>>>>>> 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 12:23:25:  <<<<<<<<<<<<<<<<<<< end preconditioning_readtmatinfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:25:  >>>>>>>>>>>>>>>>>>>>> preconditioning_readtmatinfo >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:25:  <<<<<<<<<<<<<<<<<<< end preconditioning_readtmatinfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:25:  >>>>>>>>>>>>>>>>>>>>> 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        -0.49880945069926         0.22285509774912         -0.00194407824413        -0.00000000000000
         5        -0.49374092878446         0.22285509774912         -0.00450544578418        -0.00000000000000
         6        -0.48467867480792         0.22285509774912         -0.00702288811250        -0.00000000000000
         7        -0.47171671285816         0.22285509774912         -0.00946622037564        -0.00000000000000
         8        -0.45499219210482         0.22285509774912         -0.01180927584929        -0.00000000000000
         9        -0.43468233632388         0.22285509774912         -0.01402717043326        -0.00000000000000
        10        -0.41100241477392         0.22285509774912         -0.01609638133724        -0.00000000000000
        11        -0.38420343214537         0.22285509774912         -0.01799497011785        -0.00000000000000
        12        -0.35456946033891         0.22285509774912         -0.01970280952373        -0.00000000000000
        13        -0.32241462472307         0.22285509774912         -0.02120179523750        -0.00000000000000
        14        -0.28807977334532         0.22285509774912         -0.02247603723964        -0.00000000000000
        15        -0.25192886342551         0.22285509774912         -0.02351202803461        -0.00000000000000
        16        -0.21434510310949         0.22285509774912         -0.02429878574268        -0.00000000000000
        17        -0.17572688925754         0.22285509774912         -0.02482797046824        -0.00000000000000
        18        -0.13648358427582         0.22285509774912         -0.02509397268416        -0.00000000000000
        19        -0.09703117673352         0.22285509774912         -0.02509397268416        -0.00000000000000
        20        -0.05778787175180         0.22285509774912         -0.02482797046824        -0.00000000000000
        21        -0.01916965789985         0.22285509774912         -0.02429878574268        -0.00000000000000
        22         0.01841410241616         0.22285509774912         -0.02351202803461        -0.00000000000000
        23         0.05456501233598         0.22285509774912         -0.02247603723964        -0.00000000000000
        24         0.08889986371373         0.22285509774912         -0.02120179523750        -0.00000000000000
        25         0.12105469932956         0.22285509774912         -0.01970280952373        -0.00000000000000
        26         0.15068867113603         0.22285509774912         -0.01799497011785        -0.00000000000000
        27         0.17748765376458         0.22285509774912         -0.01609638133724        -0.00000000000000
        28         0.20116757531454         0.22285509774912         -0.01402717043326        -0.00000000000000
        29         0.22147743109548         0.22285509774912         -0.01180927584929        -0.00000000000000
        30         0.23820195184882         0.22285509774912         -0.00946622037564        -0.00000000000000
        31         0.25116391379857         0.22285509774912         -0.00702288811250        -0.00000000000000
        32         0.26022616777511         0.22285509774912         -0.00450544578418        -0.00000000000000
        33         0.26529468968992         0.22285509774912         -0.00194407824413        -0.00000000000000
        34         0.28428760554772         0.22285509774912         -0.02792665756293        -0.00000000000000
        35         0.34535050884031         0.22285509774912         -0.04448270793805        -0.00000000000000
        36         0.40508624160280         0.22285509774912         -0.02436181571903        -0.00000000000000
        37         0.41849305499066         0.20693687648133         -0.00000000000000         0.02026770880000
        38         0.41849305499066         0.17510043394574         -0.00000000000000         0.02026770880000
        39         0.41849305499066         0.14326399141015         -0.00000000000000         0.02026770880000
        40         0.41849305499066         0.11142754887456         -0.00000000000000         0.02026770880000
        41         0.41849305499066         0.07959110633897         -0.00000000000000         0.02026770880000
        42         0.41849305499066         0.04775466380338         -0.00000000000000         0.02026770880000
        43         0.41849305499066         0.01591822126779         -0.00000000000000         0.02026770880000
10.11.2023 12:23:25:  <<<<<<<<<<<<<<<<<< < end preconditioning_readenergy <<<<<<<<<<<<<<<<<<<
 Number of lm-components for the ghost matrix:         117
10.11.2023 12:23:25:  **********************************************************
10.11.2023 12:23:25:  preconditioning dyson steps
10.11.2023 12:23:25:  **********************************************************
 ###################################
 ###  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 12:23:25:  **********************************************************
10.11.2023 12:23:25:   starting intercell preparation..
10.11.2023 12:23:25:  **********************************************************
10.11.2023 12:23:25:  call preconditioning_readcmoms
10.11.2023 12:23:25:  call preconditioning_readintercell
 WARNING : VMTZERO(2) is zero, I will set VMTZERO(2)=VMTZERO(1)
10.11.2023 12:23:25:  substracting bulk cmoms
Gaunt coefs for VINTERS :   965
10.11.2023 12:23:25:  substracting bulk cmoms done
10.11.2023 12:23:25:  **********************************************************
10.11.2023 12:23:25:  done preconditioning
10.11.2023 12:23:25:  **********************************************************
10.11.2023 12:23:25:  <<<<<<<<<<<<<<<<<<< end PRECONDITIONING_start <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:25:  >>>>>>>>>>>>>>>>>>>>> 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      30.0             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 12:23:25:  <<<<<<<<<<<<<<<<<<< end read_atominfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:25:  >>>>>>>>>>>>>>>>>>>>> set_array_params >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:25:  <<<<<<<<<<<<<<<<<<< end set_array_params <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:25:  >>>>>>>>>>>>>>>>>>>>> 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   3.9783833697783617E-004
           2   2.5000000000000001E-002   3.9783833697783617E-004
           3   2.5000000000000001E-002   3.9783833697783617E-004
           4   2.5000000000000001E-002   3.9783833697783617E-004
           5   2.5000000000000001E-002   3.9783833697783617E-004
           6   2.5000000000000001E-002   3.9783833697783617E-004
           7   2.5000000000000001E-002   3.9783833697783617E-004
           8   2.5000000000000001E-002   3.9783833697783617E-004
           9   2.5000000000000001E-002   3.9783833697783617E-004
          10   2.5000000000000001E-002   3.9783833697783617E-004
          11   2.5000000000000001E-002   3.9783833697783617E-004
          12   2.5000000000000001E-002   3.9783833697783617E-004
          13   2.5000000000000001E-002   3.9783833697783617E-004
10.11.2023 12:23:25:  <<<<<<<<<<<<<<<<<<< end read_potential <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:25:  >>>>>>>>>>>>>>>>>>>>> gen_gauntshape >>>>>>>>>>>>>>>>>>>>>
 >>> SHAPE : IMAXSH(   165),NGSHD : 52316
10.11.2023 12:23:25:  <<<<<<<<<<<<<<<<<<< end gen_gauntshape <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:25:  ***********************************************************
10.11.2023 12:23:25:  **************  starting selfconsistency ******************
10.11.2023 12:23:25:  ***********************************************************
  Iteration Number            1
10.11.2023 12:23:25:  >>>>>>>>>>>>>>>>>>>>>  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   1.0071325449832264E-005
           1          17   1.0071327268803348E-005   1.8189710839172733E-012
           2          34   1.0071330906745516E-005   3.6379421678345465E-012
           3          51   1.0071338182629851E-005   7.2758843356690930E-012
           4          68   1.0071352734398523E-005   1.4551768671338186E-011
           5          85   1.0071381837935865E-005   2.9103537342676372E-011
           6         102   1.0071440045010551E-005   5.8207074685352744E-011
           7         119   1.0071556459159921E-005   1.1641414937070549E-010
           8         136   1.0071789287458663E-005   2.3282829874141098E-010
           9         153   1.0072254944056144E-005   4.6565659748112789E-010
          10         170   1.0073186257251110E-005   9.3131319496564391E-010
          11         187   1.0075048883641038E-005   1.8626263899278997E-009
          12         204   1.0078774136420895E-005   3.7252527798574934E-009
          13         221   1.0086224641980610E-005   7.4505055597149869E-009
          14         238   1.0101125653100042E-005   1.4901011119431668E-008
          15         255   1.0130927675338903E-005   2.9802022238861642E-008
          16         272   1.0190531719816627E-005   5.9604044477723283E-008
          17         289   1.0309739808772073E-005   1.1920808895544657E-007
          18         306   1.0548155986682966E-005   2.3841617791089313E-007
          19         323   1.1024988342504751E-005   4.7683235582178457E-007
          20         340   1.1978653054148322E-005   9.5366471164357084E-007
          21         357   1.3885982477435465E-005   1.9073294232871434E-006
          22         374   1.7700641324009750E-005   3.8146588465742850E-006
          23         391   2.5329959017158317E-005   7.6293176931485667E-006
          24         408   4.0588594403455457E-005   1.5258635386297140E-005
          25         425   7.1105865176049731E-005   3.0517270772594274E-005
          26         442   1.3214040672123828E-004   6.1034541545188547E-005
          27         459   2.5420948981161534E-004   1.2206908309037707E-004
          28         476   4.9834765599236959E-004   2.4413816618075424E-004
          29         493   9.8662398835387796E-004   4.8827633236150838E-004
          30         510   1.9631766530768947E-003   9.7655266472301675E-004
          31         527   3.9162819825229282E-003   1.9531053294460335E-003
          32         544   7.8224926414149944E-003   3.9062106588920661E-003
          33         561   1.5634913959199130E-002   7.8124213177841358E-003
          34         578   3.1259756594767395E-002   1.5624842635568265E-002
          35         595   6.2509441865903931E-002   3.1249685271136536E-002
          36         612  0.12500881240817702        6.2499370542273086E-002
          37         629  0.25000755349272313       0.12499874108454612     
          38         646  0.48176912705104236       0.23176157355831922     
          39         663  0.50000503566181542        1.8235908610773066E-002
          40         680   1.0000000000000000       0.49999496433818458     
          41         697   1.0346947693800521        3.4694769380052115E-002
          42         714   1.0693895387601042        3.4694769380052115E-002
          43         731   1.1040843081401563        3.4694769380052115E-002
          44         748   1.1387790775202085        3.4694769380052115E-002
          45         765   1.1734738469002606        3.4694769380052115E-002
          46         782   1.2081686162803127        3.4694769380052115E-002
          47         799   1.2428633856603648        3.4694769380052115E-002
          48         816   1.2775581550404169        3.4694769380052115E-002
          49         833   1.3122529244204693        3.4694769380052337E-002
          50         850   1.3469476938005214        3.4694769380052115E-002
          51         867   1.3816424631805735        3.4694769380052115E-002
          52         884   1.4163372325606256        3.4694769380052115E-002
          53         901   1.4510320019406777        3.4694769380052115E-002
          54         918   1.4857267713207298        3.4694769380052115E-002
          55         935   1.5204215407007819        3.4694769380052115E-002
          56         952   1.5551163100808341        3.4694769380052115E-002
          57         969   1.5898110794608862        3.4694769380052115E-002
          58         986   1.6245058488409383        3.4694769380052115E-002
          59        1003   1.6592006182209904        3.4694769380052115E-002
          60        1020   1.6938953876010425        3.4694769380052115E-002
          61        1037   1.7285901569810946        3.4694769380052115E-002
          62        1054   1.7632849263611468        3.4694769380052115E-002
          63        1071   1.7979796957411989        3.4694769380052115E-002
          64        1088   1.8326744651212512        3.4694769380052337E-002
          65        1105   1.8673692345013033        3.4694769380052115E-002
          66        1122   1.9020640038813554        3.4694769380052115E-002
          67        1139   1.9367587732614076        3.4694769380052115E-002
          68        1156   1.9714535426414597        3.4694769380052115E-002
          69        1173   2.0061483120215118        3.4694769380052115E-002
          70        1190   2.0408430814015639        3.4694769380052115E-002
          71        1207   2.0755378507816160        3.4694769380052115E-002
          72        1224   2.1102326201616681        3.4694769380052115E-002
          73        1241   2.1449273895417202        3.4694769380052115E-002
          74        1258   2.1796221589217724        3.4694769380052115E-002
          75        1275   2.2143169283018245        3.4694769380052115E-002
          76        1292   2.2490116976818766        3.4694769380052115E-002
          77        1309   2.2837064670619287        3.4694769380052115E-002
          78        1326   2.3184012364419808        3.4694769380052115E-002
          79        1343   2.3530960058220329        3.4694769380052115E-002
          80        1360   2.3877907752020850        3.4694769380052115E-002
          81        1377   2.4119098739415001        2.4119098739415090E-002
          82        1394   2.7850336299642882       0.37312375602278802     
          83        1411   2.9539742483695774       0.16894061840528929     
          84        1428   3.4109556549518341       0.45698140658225661     
 #########################################
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 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   1196.9283786783569     
 Born           1   2.7414583903348930E-002
 Born           2   4.4253160916243077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   137.17533869360102     
 Born           1   4.3911859893290411E-002
 Born           2   1.4538410526407469E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9536297476244870     
 Born           1   4.1089996173844866E-002
 Born           2   1.2745054873543598E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9518798865064220     
 Born           1   4.1089996173887602E-002
 Born           2   1.2745054873447462E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9047081165407747     
 Born           1   4.1089996173838059E-002
 Born           2   1.2745054874298492E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9531250713552932     
 Born           1   4.3911859893275999E-002
 Born           2   1.4538410527012481E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9024535458239367     
 Born           1   4.1089996173881246E-002
 Born           2   1.2745054873591820E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9047081165392772     
 Born           1   4.1089996173881725E-002
 Born           2   1.2745054874453878E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9024526489703817     
 Born           1   4.3911859893284423E-002
 Born           2   1.4538410526949657E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9536297476246309     
 Born           1   4.1089996173824236E-002
 Born           2   1.2745054873788012E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9047081165403092     
 Born           1   4.1089996173910327E-002
 Born           2   1.2745054873764078E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9518798865058162     
 Born           1   4.1089996173845636E-002
 Born           2   1.2745054872222543E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9531250713553341     
 Born           1   4.3911859893298676E-002
 Born           2   1.4538410527060024E-004
 call CALCTMAT
 call gdyson
 Read Gmat bulk header
 NSPINBULK ==           1
 kgrefsoc ==           0
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1247.5143258975818     
 Born           1   2.7414583903348930E-002
 Born           2   4.4253160916243077E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   137.17533869360102     
 Born           1   4.3911859893290411E-002
 Born           2   1.4538410526407469E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.9536297476244870     
 Born           1   4.1089996173844866E-002
 Born           2   1.2745054873543598E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9518798865064220     
 Born           1   4.1089996173887602E-002
 Born           2   1.2745054873447462E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.9047081165407747     
 Born           1   4.1089996173838059E-002
 Born           2   1.2745054874298492E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.9531250713552932     
 Born           1   4.3911859893275999E-002
 Born           2   1.4538410527012481E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.9024535458239367     
 Born           1   4.1089996173881246E-002
 Born           2   1.2745054873591820E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.9047081165392772     
 Born           1   4.1089996173881725E-002
 Born           2   1.2745054874453878E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.9024526489703817     
 Born           1   4.3911859893284423E-002
 Born           2   1.4538410526949657E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.9536297476246309     
 Born           1   4.1089996173824236E-002
 Born           2   1.2745054873788012E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.9047081165403092     
 Born           1   4.1089996173910327E-002
 Born           2   1.2745054873764078E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9518798865058162     
 Born           1   4.1089996173845636E-002
 Born           2   1.2745054872222543E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.9531250713553341     
 Born           1   4.3911859893298676E-002
 Born           2   1.4538410527060024E-004
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   115.70523564429833     
 Born           1   2.6632588724659949E-002
 Born           2   4.2706210794325728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   129.48819392189023     
 Born           1   4.3533216539465444E-002
 Born           2   1.4385572852549088E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9415748248832454     
 Born           1   4.0741118249252965E-002
 Born           2   1.2611190726309493E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9398292616440207     
 Born           1   4.0741118249309566E-002
 Born           2   1.2611190723436938E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8806061315915077     
 Born           1   4.0741118249254409E-002
 Born           2   1.2611190725595042E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9410711252621189     
 Born           1   4.3533216539473438E-002
 Born           2   1.4385572851843777E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8783568356859899     
 Born           1   4.0741118249307470E-002
 Born           2   1.2611190723987024E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8806061315900209     
 Born           1   4.0741118249319010E-002
 Born           2   1.2611190724690273E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8783559414557942     
 Born           1   4.3533216539469344E-002
 Born           2   1.4385572850931822E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9415748248833848     
 Born           1   4.0741118249239504E-002
 Born           2   1.2611190727176259E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8806061315910512     
 Born           1   4.0741118249328100E-002
 Born           2   1.2611190724868757E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9398292616434132     
 Born           1   4.0741118249263984E-002
 Born           2   1.2611190724978939E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9410711252621597     
 Born           1   4.3533216539463328E-002
 Born           2   1.4385572852769360E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1223.7735546654087     
 Born           1   2.6632588724659949E-002
 Born           2   4.2706210794325728E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   129.48819392189023     
 Born           1   4.3533216539465444E-002
 Born           2   1.4385572852549088E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.9415748248832454     
 Born           1   4.0741118249252965E-002
 Born           2   1.2611190726309493E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9398292616440207     
 Born           1   4.0741118249309566E-002
 Born           2   1.2611190723436938E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.8806061315915077     
 Born           1   4.0741118249254409E-002
 Born           2   1.2611190725595042E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.9410711252621189     
 Born           1   4.3533216539473438E-002
 Born           2   1.4385572851843777E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.8783568356859899     
 Born           1   4.0741118249307470E-002
 Born           2   1.2611190723987024E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.8806061315900209     
 Born           1   4.0741118249319010E-002
 Born           2   1.2611190724690273E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.8783559414557942     
 Born           1   4.3533216539469344E-002
 Born           2   1.4385572850931822E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.9415748248833848     
 Born           1   4.0741118249239504E-002
 Born           2   1.2611190727176259E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.8806061315910512     
 Born           1   4.0741118249328100E-002
 Born           2   1.2611190724868757E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9398292616434132     
 Born           1   4.0741118249263984E-002
 Born           2   1.2611190724978939E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.9410711252621597     
 Born           1   4.3533216539463328E-002
 Born           2   1.4385572852769360E-004
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   88.376314082810367     
 Born           1   2.5238172033505476E-002
 Born           2   3.9971694815824654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   115.14648434478322     
 Born           1   4.2758809891431611E-002
 Born           2   1.4074099141316037E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9174133009802494     
 Born           1   4.0029601966836449E-002
 Born           2   1.2339664451458090E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9156763613608794     
 Born           1   4.0029601966903659E-002
 Born           2   1.2339664451634352E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8322980475437873     
 Born           1   4.0029601966837101E-002
 Born           2   1.2339664451283184E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9169115493870841     
 Born           1   4.2758809891425310E-002
 Born           2   1.4074099141350228E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8300593238584000     
 Born           1   4.0029601966906553E-002
 Born           2   1.2339664451281788E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8322980475423112     
 Born           1   4.0029601966923060E-002
 Born           2   1.2339664449828187E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8300584346457676     
 Born           1   4.2758809891424616E-002
 Born           2   1.4074099141715335E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9174133009803960     
 Born           1   4.0029601966824910E-002
 Born           2   1.2339664451325148E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8322980475433255     
 Born           1   4.0029601966863733E-002
 Born           2   1.2339664454845260E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9156763613602710     
 Born           1   4.0029601966840120E-002
 Born           2   1.2339664450451612E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9169115493871320     
 Born           1   4.2758809891410295E-002
 Born           2   1.4074099142169475E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1181.3191964186315     
 Born           1   2.5238172033505476E-002
 Born           2   3.9971694815824654E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   115.14648434478322     
 Born           1   4.2758809891431611E-002
 Born           2   1.4074099141316037E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.9174133009802494     
 Born           1   4.0029601966836449E-002
 Born           2   1.2339664451458090E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9156763613608794     
 Born           1   4.0029601966903659E-002
 Born           2   1.2339664451634352E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.8322980475437873     
 Born           1   4.0029601966837101E-002
 Born           2   1.2339664451283184E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.9169115493870841     
 Born           1   4.2758809891425310E-002
 Born           2   1.4074099141350228E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.8300593238584000     
 Born           1   4.0029601966906553E-002
 Born           2   1.2339664451281788E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.8322980475423112     
 Born           1   4.0029601966923060E-002
 Born           2   1.2339664449828187E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.8300584346457676     
 Born           1   4.2758809891424616E-002
 Born           2   1.4074099141715335E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.9174133009803960     
 Born           1   4.0029601966824910E-002
 Born           2   1.2339664451325148E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.8322980475433255     
 Born           1   4.0029601966863733E-002
 Born           2   1.2339664454845260E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9156763613602710     
 Born           1   4.0029601966840120E-002
 Born           2   1.2339664450451612E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.9169115493871320     
 Born           1   4.2758809891410295E-002
 Born           2   1.4074099142169475E-004
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   100.96597777516348     
 Born           1   2.4790822031960813E-002
 Born           2   3.9101060184505529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   110.76378756144980     
 Born           1   4.2477392952440123E-002
 Born           2   1.3964903305545488E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9055739553842415     
 Born           1   3.9770415721208680E-002
 Born           2   1.2244342348087455E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9038412001283005     
 Born           1   3.9770415721273857E-002
 Born           2   1.2244342350323136E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8086254927837384     
 Born           1   3.9770415721212343E-002
 Born           2   1.2244342347381598E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9050732141803683     
 Born           1   4.2477392952419278E-002
 Born           2   1.3964903306406303E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8063919639912687     
 Born           1   3.9770415721270977E-002
 Born           2   1.2244342349769879E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8086254927822623     
 Born           1   3.9770415721274092E-002
 Born           2   1.2244342349402961E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8063910770255358     
 Born           1   4.2477392952426377E-002
 Born           2   1.3964903306123042E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9055739553843827     
 Born           1   3.9770415721224757E-002
 Born           2   1.2244342348292965E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8086254927832890     
 Born           1   3.9770415721279796E-002
 Born           2   1.2244342348126380E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9038412001276992     
 Born           1   3.9770415721210789E-002
 Born           2   1.2244342349581312E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9050732141804154     
 Born           1   4.2477392952441406E-002
 Born           2   1.3964903307311124E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1167.2116823981073     
 Born           1   2.4790822031960813E-002
 Born           2   3.9101060184505529E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   110.76378756144980     
 Born           1   4.2477392952440123E-002
 Born           2   1.3964903305545488E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.9055739553842415     
 Born           1   3.9770415721208680E-002
 Born           2   1.2244342348087455E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9038412001283005     
 Born           1   3.9770415721273857E-002
 Born           2   1.2244342350323136E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.8086254927837384     
 Born           1   3.9770415721212343E-002
 Born           2   1.2244342347381598E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.9050732141803683     
 Born           1   4.2477392952419278E-002
 Born           2   1.3964903306406303E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.8063919639912687     
 Born           1   3.9770415721270977E-002
 Born           2   1.2244342349769879E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.8086254927822623     
 Born           1   3.9770415721274092E-002
 Born           2   1.2244342349402961E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.8063910770255358     
 Born           1   4.2477392952426377E-002
 Born           2   1.3964903306123042E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.9055739553843827     
 Born           1   3.9770415721224757E-002
 Born           2   1.2244342348292965E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.8086254927832890     
 Born           1   3.9770415721279796E-002
 Born           2   1.2244342348126380E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9038412001276992     
 Born           1   3.9770415721210789E-002
 Born           2   1.2244342349581312E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.9050732141804154     
 Born           1   4.2477392952441406E-002
 Born           2   1.3964903307311124E-004
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   111.56979452670757     
 Born           1   2.4803998512842412E-002
 Born           2   3.9172429504424130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   112.45163782928159     
 Born           1   4.2502663382139601E-002
 Born           2   1.3992830785105193E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8914363608301885     
 Born           1   3.9790019300056739E-002
 Born           2   1.2267624670750762E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8897084610092119     
 Born           1   3.9790019300087992E-002
 Born           2   1.2267624675687188E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7803539696597479     
 Born           1   3.9790019300056337E-002
 Born           2   1.2267624670818942E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8909370131473802     
 Born           1   4.2502663382154859E-002
 Born           2   1.3992830782709573E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7781266895396151     
 Born           1   3.9790019300099962E-002
 Born           2   1.2267624676061154E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7803539696582682     
 Born           1   3.9790019300093848E-002
 Born           2   1.2267624675118465E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7781258045891288     
 Born           1   4.2502663382144458E-002
 Born           2   1.3992830784450739E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8914363608303280     
 Born           1   3.9790019300042077E-002
 Born           2   1.2267624673589444E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7803539696592878     
 Born           1   3.9790019300116941E-002
 Born           2   1.2267624674200744E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8897084610086123     
 Born           1   3.9790019300067141E-002
 Born           2   1.2267624670904903E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8909370131474281     
 Born           1   4.2502663382167412E-002
 Born           2   1.3992830782564027E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1164.8790983393139     
 Born           1   2.4803998512842412E-002
 Born           2   3.9172429504424130E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   112.45163782928159     
 Born           1   4.2502663382139601E-002
 Born           2   1.3992830785105193E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.8914363608301885     
 Born           1   3.9790019300056739E-002
 Born           2   1.2267624670750762E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.8897084610092119     
 Born           1   3.9790019300087992E-002
 Born           2   1.2267624675687188E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.7803539696597479     
 Born           1   3.9790019300056337E-002
 Born           2   1.2267624670818942E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.8909370131473802     
 Born           1   4.2502663382154859E-002
 Born           2   1.3992830782709573E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.7781266895396151     
 Born           1   3.9790019300099962E-002
 Born           2   1.2267624676061154E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.7803539696582682     
 Born           1   3.9790019300093848E-002
 Born           2   1.2267624675118465E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.7781258045891288     
 Born           1   4.2502663382144458E-002
 Born           2   1.3992830784450739E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.8914363608303280     
 Born           1   3.9790019300042077E-002
 Born           2   1.2267624673589444E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.7803539696592878     
 Born           1   3.9790019300116941E-002
 Born           2   1.2267624674200744E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.8897084610086123     
 Born           1   3.9790019300067141E-002
 Born           2   1.2267624670904903E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.8909370131474281     
 Born           1   4.2502663382167412E-002
 Born           2   1.3992830782564027E-004
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   114.14354199258111     
 Born           1   2.4828496226024059E-002
 Born           2   3.9302973180168251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   115.56601677134753     
 Born           1   4.2550497882458814E-002
 Born           2   1.4043996400428098E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8663022019746380     
 Born           1   3.9827479586918839E-002
 Born           2   1.2310309453334616E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8645829344256786     
 Born           1   3.9827479586976806E-002
 Born           2   1.2310309453363220E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7300921771571041     
 Born           1   3.9827479586905287E-002
 Born           2   1.2310309454772228E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8658053331433528     
 Born           1   4.2550497882463088E-002
 Born           2   1.4043996401555867E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7278760076568638     
 Born           1   3.9827479586976924E-002
 Born           2   1.2310309454177846E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7300921771556350     
 Born           1   3.9827479586969840E-002
 Born           2   1.2310309452970536E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7278751262890726     
 Born           1   4.2550497882459501E-002
 Born           2   1.4043996402315822E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8663022019747757     
 Born           1   3.9827479586910963E-002
 Born           2   1.2310309456317758E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7300921771566546     
 Born           1   3.9827479586965149E-002
 Born           2   1.2310309454168319E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8645829344250791     
 Born           1   3.9827479586920733E-002
 Born           2   1.2310309454574659E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8658053331433901     
 Born           1   4.2550497882436020E-002
 Born           2   1.4043996399738188E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1160.7275896625731     
 Born           1   2.4828496226024059E-002
 Born           2   3.9302973180168251E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   115.56601677134753     
 Born           1   4.2550497882458814E-002
 Born           2   1.4043996400428098E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.8663022019746380     
 Born           1   3.9827479586918839E-002
 Born           2   1.2310309453334616E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.8645829344256786     
 Born           1   3.9827479586976806E-002
 Born           2   1.2310309453363220E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.7300921771571041     
 Born           1   3.9827479586905287E-002
 Born           2   1.2310309454772228E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.8658053331433528     
 Born           1   4.2550497882463088E-002
 Born           2   1.4043996401555867E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.7278760076568638     
 Born           1   3.9827479586976924E-002
 Born           2   1.2310309454177846E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.7300921771556350     
 Born           1   3.9827479586969840E-002
 Born           2   1.2310309452970536E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.7278751262890726     
 Born           1   4.2550497882459501E-002
 Born           2   1.4043996402315822E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.8663022019747757     
 Born           1   3.9827479586910963E-002
 Born           2   1.2310309456317758E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.7300921771566546     
 Born           1   3.9827479586965149E-002
 Born           2   1.2310309454168319E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.8645829344250791     
 Born           1   3.9827479586920733E-002
 Born           2   1.2310309454574659E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.8658053331433901     
 Born           1   4.2550497882436020E-002
 Born           2   1.4043996399738188E-004
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   118.47337091244289     
 Born           1   2.4865377020163941E-002
 Born           2   3.9495942600802459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   120.24573227838816     
 Born           1   4.2624976668344132E-002
 Born           2   1.4120005545892122E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8306708894718158     
 Born           1   3.9886564742877793E-002
 Born           2   1.2373785473877177E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8289638597428484     
 Born           1   3.9886564742912349E-002
 Born           2   1.2373785475030389E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6588388188320256     
 Born           1   3.9886564742881311E-002
 Born           2   1.2373785473329945E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8301775379181153     
 Born           1   4.2624976668300611E-002
 Born           2   1.4120005547320621E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6566384037168831     
 Born           1   3.9886564742916221E-002
 Born           2   1.2373785476167803E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6588388188305494     
 Born           1   3.9886564742918379E-002
 Born           2   1.2373785474878814E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6566375274277885     
 Born           1   4.2624976668332239E-002
 Born           2   1.4120005545950419E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8306708894719579     
 Born           1   3.9886564742857275E-002
 Born           2   1.2373785473130717E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6588388188315797     
 Born           1   3.9886564742931160E-002
 Born           2   1.2373785474013973E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8289638597422657     
 Born           1   3.9886564742896098E-002
 Born           2   1.2373785471969361E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8301775379181526     
 Born           1   4.2624976668294644E-002
 Born           2   1.4120005550515458E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1154.8201413100235     
 Born           1   2.4865377020163941E-002
 Born           2   3.9495942600802459E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   120.24573227838816     
 Born           1   4.2624976668344132E-002
 Born           2   1.4120005545892122E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.8306708894718158     
 Born           1   3.9886564742877793E-002
 Born           2   1.2373785473877177E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.8289638597428484     
 Born           1   3.9886564742912349E-002
 Born           2   1.2373785475030389E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.6588388188320256     
 Born           1   3.9886564742881311E-002
 Born           2   1.2373785473329945E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.8301775379181153     
 Born           1   4.2624976668300611E-002
 Born           2   1.4120005547320621E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.6566384037168831     
 Born           1   3.9886564742916221E-002
 Born           2   1.2373785476167803E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.6588388188305494     
 Born           1   3.9886564742918379E-002
 Born           2   1.2373785474878814E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.6566375274277885     
 Born           1   4.2624976668332239E-002
 Born           2   1.4120005545950419E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.8306708894719579     
 Born           1   3.9886564742857275E-002
 Born           2   1.2373785473130717E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.6588388188315797     
 Born           1   3.9886564742931160E-002
 Born           2   1.2373785474013973E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.8289638597422657     
 Born           1   3.9886564742896098E-002
 Born           2   1.2373785471969361E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.8301775379181526     
 Born           1   4.2624976668294644E-002
 Born           2   1.4120005550515458E-004
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   124.83823240032550     
 Born           1   2.4915398131221234E-002
 Born           2   3.9754810101409815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   126.70073800115661     
 Born           1   4.2731994819421706E-002
 Born           2   1.4223194117820773E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7852493560083520     
 Born           1   3.9972715792886845E-002
 Born           2   1.2460072590562811E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7835579270936108     
 Born           1   3.9972715792963749E-002
 Born           2   1.2460072588256225E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5680075907106996     
 Born           1   3.9972715792882800E-002
 Born           2   1.2460072590522142E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7847604935980197     
 Born           1   4.2731994819428486E-002
 Born           2   1.4223194118018588E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5658272646472771     
 Born           1   3.9972715792955152E-002
 Born           2   1.2460072588240783E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5680075907092501     
 Born           1   3.9972715792955471E-002
 Born           2   1.2460072588119678E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5658263948316105     
 Born           1   4.2731994819444202E-002
 Born           2   1.4223194117741941E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7852493560084941     
 Born           1   3.9972715792890794E-002
 Born           2   1.2460072590919985E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5680075907102715     
 Born           1   3.9972715792939068E-002
 Born           2   1.2460072588829865E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7835579270930300     
 Born           1   3.9972715792883286E-002
 Born           2   1.2460072590377111E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7847604935980614     
 Born           1   4.2731994819432059E-002
 Born           2   1.4223194118783423E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1147.2165523083991     
 Born           1   2.4915398131221234E-002
 Born           2   3.9754810101409815E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   126.70073800115661     
 Born           1   4.2731994819421706E-002
 Born           2   1.4223194117820773E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.7852493560083520     
 Born           1   3.9972715792886845E-002
 Born           2   1.2460072590562811E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7835579270936108     
 Born           1   3.9972715792963749E-002
 Born           2   1.2460072588256225E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.5680075907106996     
 Born           1   3.9972715792882800E-002
 Born           2   1.2460072590522142E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.7847604935980197     
 Born           1   4.2731994819428486E-002
 Born           2   1.4223194118018588E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.5658272646472771     
 Born           1   3.9972715792955152E-002
 Born           2   1.2460072588240783E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.5680075907092501     
 Born           1   3.9972715792955471E-002
 Born           2   1.2460072588119678E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.5658263948316105     
 Born           1   4.2731994819444202E-002
 Born           2   1.4223194117741941E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.7852493560084941     
 Born           1   3.9972715792890794E-002
 Born           2   1.2460072590919985E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.5680075907102715     
 Born           1   3.9972715792939068E-002
 Born           2   1.2460072588829865E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7835579270930300     
 Born           1   3.9972715792883286E-002
 Born           2   1.2460072590377111E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.7847604935980614     
 Born           1   4.2731994819432059E-002
 Born           2   1.4223194118783423E-004
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   133.59895897720622     
 Born           1   2.4977888370353585E-002
 Born           2   4.0081473628152978E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   135.22253753885474     
 Born           1   4.2879281923342331E-002
 Born           2   1.4356670507524843E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7309231250856021     
 Born           1   4.0093057899760823E-002
 Born           2   1.2571856334030431E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7292503560250285     
 Born           1   4.0093057899790813E-002
 Born           2   1.2571856335298596E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4593693239567429     
 Born           1   4.0093057899757360E-002
 Born           2   1.2571856333572188E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7304396400617179     
 Born           1   4.2879281923318233E-002
 Born           2   1.4356670510087932E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4572130340534990     
 Born           1   4.0093057899784991E-002
 Born           2   1.2571856335914393E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4593693239553005     
 Born           1   4.0093057899801020E-002
 Born           2   1.2571856336137641E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4572121719787248     
 Born           1   4.2879281923322750E-002
 Born           2   1.4356670510420370E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7309231250857344     
 Born           1   4.0093057899726559E-002
 Born           2   1.2571856336414746E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4593693239563041     
 Born           1   4.0093057899798987E-002
 Born           2   1.2571856338535094E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7292503560244583     
 Born           1   4.0093057899756236E-002
 Born           2   1.2571856333364113E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7304396400617605     
 Born           1   4.2879281923338258E-002
 Born           2   1.4356670508677084E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1137.9285068721692     
 Born           1   2.4977888370353585E-002
 Born           2   4.0081473628152978E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   135.22253753885474     
 Born           1   4.2879281923342331E-002
 Born           2   1.4356670507524843E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.7309231250856021     
 Born           1   4.0093057899760823E-002
 Born           2   1.2571856334030431E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7292503560250285     
 Born           1   4.0093057899790813E-002
 Born           2   1.2571856335298596E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.4593693239567429     
 Born           1   4.0093057899757360E-002
 Born           2   1.2571856333572188E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.7304396400617179     
 Born           1   4.2879281923318233E-002
 Born           2   1.4356670510087932E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.4572130340534990     
 Born           1   4.0093057899784991E-002
 Born           2   1.2571856335914393E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.4593693239553005     
 Born           1   4.0093057899801020E-002
 Born           2   1.2571856336137641E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.4572121719787248     
 Born           1   4.2879281923322750E-002
 Born           2   1.4356670510420370E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.7309231250857344     
 Born           1   4.0093057899726559E-002
 Born           2   1.2571856336414746E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.4593693239563041     
 Born           1   4.0093057899798987E-002
 Born           2   1.2571856338535094E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7292503560244583     
 Born           1   4.0093057899756236E-002
 Born           2   1.2571856333364113E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.7304396400617605     
 Born           1   4.2879281923338258E-002
 Born           2   1.4356670508677084E-004
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   145.20837006530235     
 Born           1   2.5048741904588750E-002
 Born           2   4.0472897055252828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   146.19317631067975     
 Born           1   4.3076409597937647E-002
 Born           2   1.4524357121605517E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6883053009642754     
 Born           1   4.0256399672267296E-002
 Born           2   1.2712521831241311E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6670711794150268     
 Born           1   4.0256399672329517E-002
 Born           2   1.2712521828993153E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3810244820342401     
 Born           1   4.0256399672263049E-002
 Born           2   1.2712521832253462E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6927191848678609     
 Born           1   4.3076409597930125E-002
 Born           2   1.4524357121206889E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3328557785539203     
 Born           1   4.0256399672326360E-002
 Born           2   1.2712521830040956E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3810244820320108     
 Born           1   4.0256399672320947E-002
 Born           2   1.2712521829678724E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3328549253392108     
 Born           1   4.3076409597929063E-002
 Born           2   1.4524357121943986E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6883053009644069     
 Born           1   4.0256399672260128E-002
 Born           2   1.2712521829683871E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3810244820351372     
 Born           1   4.0256399672336227E-002
 Born           2   1.2712521831182344E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6670711794144708     
 Born           1   4.0256399672254653E-002
 Born           2   1.2712521831725895E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6927191848680350     
 Born           1   4.3076409597940242E-002
 Born           2   1.4524357121268656E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1126.8459047765441     
 Born           1   2.5048741904588750E-002
 Born           2   4.0472897055252828E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   146.19317631067975     
 Born           1   4.3076409597937647E-002
 Born           2   1.4524357121605517E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.6883053009642754     
 Born           1   4.0256399672267296E-002
 Born           2   1.2712521831241311E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.6670711794150268     
 Born           1   4.0256399672329517E-002
 Born           2   1.2712521828993153E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.3810244820342401     
 Born           1   4.0256399672263049E-002
 Born           2   1.2712521832253462E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.6927191848678609     
 Born           1   4.3076409597930125E-002
 Born           2   1.4524357121206889E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.3328557785539203     
 Born           1   4.0256399672326360E-002
 Born           2   1.2712521830040956E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.3810244820320108     
 Born           1   4.0256399672320947E-002
 Born           2   1.2712521829678724E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.3328549253392108     
 Born           1   4.3076409597929063E-002
 Born           2   1.4524357121943986E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.6883053009644069     
 Born           1   4.0256399672260128E-002
 Born           2   1.2712521829683871E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.3810244820351372     
 Born           1   4.0256399672336227E-002
 Born           2   1.2712521831182344E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.6670711794144708     
 Born           1   4.0256399672254653E-002
 Born           2   1.2712521831725895E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.6927191848680350     
 Born           1   4.3076409597940242E-002
 Born           2   1.4524357121268656E-004
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   160.21130046117375     
 Born           1   2.5116949682983208E-002
 Born           2   4.0915073278930894E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   160.08551271544161     
 Born           1   4.3334779581647220E-002
 Born           2   1.4731033559253436E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7055994159678338     
 Born           1   4.0473212732689841E-002
 Born           2   1.2886188625185557E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5981509212064076     
 Born           1   4.0473212732775349E-002
 Born           2   1.2886188622081657E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4156617437939030     
 Born           1   4.0473212732696363E-002
 Born           2   1.2886188625032768E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7100623319943367     
 Born           1   4.3334779581625314E-002
 Born           2   1.4731033558539267E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1950165438458935     
 Born           1   4.0473212732774898E-002
 Born           2   1.2886188622487446E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4156617437916701     
 Born           1   4.0473212732766696E-002
 Born           2   1.2886188623215781E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1950157004474811     
 Born           1   4.3334779581636486E-002
 Born           2   1.4731033559286702E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7055994159679688     
 Born           1   4.0473212732678690E-002
 Born           2   1.2886188623589012E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4156617437948213     
 Born           1   4.0473212732757356E-002
 Born           2   1.2886188623119853E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5981509212058667     
 Born           1   4.0473212732694004E-002
 Born           2   1.2886188625546490E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7100623319945178     
 Born           1   4.3334779581636881E-002
 Born           2   1.4731033560492240E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.6178173009555     
 Born           1   2.5116949682983208E-002
 Born           2   4.0915073278930894E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   160.08551271544161     
 Born           1   4.3334779581647220E-002
 Born           2   1.4731033559253436E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.7055994159678338     
 Born           1   4.0473212732689841E-002
 Born           2   1.2886188625185557E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.5981509212064076     
 Born           1   4.0473212732775349E-002
 Born           2   1.2886188622081657E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.4156617437939030     
 Born           1   4.0473212732696363E-002
 Born           2   1.2886188625032768E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.7100623319943367     
 Born           1   4.3334779581625314E-002
 Born           2   1.4731033558539267E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.1950165438458935     
 Born           1   4.0473212732774898E-002
 Born           2   1.2886188622487446E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.4156617437916701     
 Born           1   4.0473212732766696E-002
 Born           2   1.2886188623215781E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.1950157004474811     
 Born           1   4.3334779581636486E-002
 Born           2   1.4731033559286702E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.7055994159679688     
 Born           1   4.0473212732678690E-002
 Born           2   1.2886188623589012E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.4156617437948213     
 Born           1   4.0473212732757356E-002
 Born           2   1.2886188623119853E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.5981509212058667     
 Born           1   4.0473212732694004E-002
 Born           2   1.2886188625546490E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.7100623319945178     
 Born           1   4.3334779581636881E-002
 Born           2   1.4731033560492240E-004
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   179.21514075128010     
 Born           1   2.5158840698143455E-002
 Born           2   4.1372603218243757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   177.43738984364535     
 Born           1   4.3667566161760707E-002
 Born           2   1.4982371894729595E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7293048150601456     
 Born           1   4.0755567225790393E-002
 Born           2   1.3097738114702109E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5236612865309338     
 Born           1   4.0755567225872716E-002
 Born           2   1.3097738114027240E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4631328695033030     
 Born           1   4.0755567225799490E-002
 Born           2   1.3097738114691378E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7338280590743222     
 Born           1   4.3667566161748501E-002
 Born           2   1.4982371896417408E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0460387397385063     
 Born           1   4.0755567225873313E-002
 Born           2   1.3097738114055646E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4631328695010417     
 Born           1   4.0755567225868310E-002
 Born           2   1.3097738114728672E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0460379069442620     
 Born           1   4.3667566161742902E-002
 Born           2   1.4982371896147753E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7293048150602788     
 Born           1   4.0755567225797422E-002
 Born           2   1.3097738118707339E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4631328695042374     
 Born           1   4.0755567225865014E-002
 Born           2   1.3097738116149996E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5236612865304036     
 Born           1   4.0755567225789255E-002
 Born           2   1.3097738115515318E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7338280590744990     
 Born           1   4.3667566161760561E-002
 Born           2   1.4982371896490792E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1097.4682738272959     
 Born           1   2.5158840698143455E-002
 Born           2   4.1372603218243757E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   177.43738984364535     
 Born           1   4.3667566161760707E-002
 Born           2   1.4982371894729595E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.7293048150601456     
 Born           1   4.0755567225790393E-002
 Born           2   1.3097738114702109E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.5236612865309338     
 Born           1   4.0755567225872716E-002
 Born           2   1.3097738114027240E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.4631328695033030     
 Born           1   4.0755567225799490E-002
 Born           2   1.3097738114691378E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.7338280590743222     
 Born           1   4.3667566161748501E-002
 Born           2   1.4982371896417408E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.0460387397385063     
 Born           1   4.0755567225873313E-002
 Born           2   1.3097738114055646E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.4631328695010417     
 Born           1   4.0755567225868310E-002
 Born           2   1.3097738114728672E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.0460379069442620     
 Born           1   4.3667566161742902E-002
 Born           2   1.4982371896147753E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.7293048150602788     
 Born           1   4.0755567225797422E-002
 Born           2   1.3097738118707339E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.4631328695042374     
 Born           1   4.0755567225865014E-002
 Born           2   1.3097738116149996E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.5236612865304036     
 Born           1   4.0755567225789255E-002
 Born           2   1.3097738115515318E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.7338280590744990     
 Born           1   4.3667566161760561E-002
 Born           2   1.4982371896490792E-004
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   202.79171909782883     
 Born           1   2.5129237174182594E-002
 Born           2   4.1771945450994462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   198.76484219323066     
 Born           1   4.4089563609658516E-002
 Born           2   1.5284944521491871E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7609222798470636     
 Born           1   4.1116977793377966E-002
 Born           2   1.3352816634434200E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4447335178316481     
 Born           1   4.1116977793458985E-002
 Born           2   1.3352816635428291E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5264412207894669     
 Born           1   4.1116977793381755E-002
 Born           2   1.3352816634292679E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7655189461502756     
 Born           1   4.4089563609659273E-002
 Born           2   1.5284944521484032E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8881848645579016     
 Born           1   4.1116977793439959E-002
 Born           2   1.3352816636468215E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5264412207871736     
 Born           1   4.1116977793445829E-002
 Born           2   1.3352816635740474E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8881840429951069     
 Born           1   4.4089563609661674E-002
 Born           2   1.5284944521035582E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7609222798471960     
 Born           1   4.1116977793395772E-002
 Born           2   1.3352816633423133E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5264412207904314     
 Born           1   4.1116977793441249E-002
 Born           2   1.3352816633741007E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4447335178311373     
 Born           1   4.1116977793388125E-002
 Born           2   1.3352816633612378E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7655189461504559     
 Born           1   4.4089563609663769E-002
 Born           2   1.5284944521018839E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1076.9372390440769     
 Born           1   2.5129237174182594E-002
 Born           2   4.1771945450994462E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   198.76484219323066     
 Born           1   4.4089563609658516E-002
 Born           2   1.5284944521491871E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.7609222798470636     
 Born           1   4.1116977793377966E-002
 Born           2   1.3352816634434200E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.4447335178316481     
 Born           1   4.1116977793458985E-002
 Born           2   1.3352816635428291E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.5264412207894669     
 Born           1   4.1116977793381755E-002
 Born           2   1.3352816634292679E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.7655189461502756     
 Born           1   4.4089563609659273E-002
 Born           2   1.5284944521484032E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.8881848645579016     
 Born           1   4.1116977793439959E-002
 Born           2   1.3352816636468215E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.5264412207871736     
 Born           1   4.1116977793445829E-002
 Born           2   1.3352816635740474E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.8881840429951069     
 Born           1   4.4089563609661674E-002
 Born           2   1.5284944521035582E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.7609222798471960     
 Born           1   4.1116977793395772E-002
 Born           2   1.3352816633423133E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.5264412207904314     
 Born           1   4.1116977793441249E-002
 Born           2   1.3352816633741007E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.4447335178311373     
 Born           1   4.1116977793388125E-002
 Born           2   1.3352816633612378E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.7655189461504559     
 Born           1   4.4089563609663769E-002
 Born           2   1.5284944521018839E-004
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   231.24558168372883     
 Born           1   2.4950009114638034E-002
 Born           2   4.1978170104083492E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   224.35644536459392     
 Born           1   4.4616850978722464E-002
 Born           2   1.5646168736849656E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8020608808381429     
 Born           1   4.1572079458322558E-002
 Born           2   1.3657783165299075E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3623425078929952     
 Born           1   4.1572079458397505E-002
 Born           2   1.3657783166587544E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6088069388683692     
 Born           1   4.1572079458314933E-002
 Born           2   1.3657783166169156E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8067460639562345     
 Born           1   4.4616850978716587E-002
 Born           2   1.5646168737676178E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7234047555484153     
 Born           1   4.1572079458383294E-002
 Born           2   1.3657783166925492E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6088069388660458     
 Born           1   4.1572079458392322E-002
 Born           2   1.3657783167585368E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7234039457111319     
 Born           1   4.4616850978725406E-002
 Born           2   1.5646168737484578E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8020608808382770     
 Born           1   4.1572079458333355E-002
 Born           2   1.3657783166863441E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6088069388693427     
 Born           1   4.1572079458388984E-002
 Born           2   1.3657783166398551E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3623425078925067     
 Born           1   4.1572079458314370E-002
 Born           2   1.3657783166971625E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8067460639564175     
 Born           1   4.4616850978694313E-002
 Born           2   1.5646168739224742E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1049.5951608240023     
 Born           1   2.4950009114638034E-002
 Born           2   4.1978170104083492E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   224.35644536459392     
 Born           1   4.4616850978722464E-002
 Born           2   1.5646168736849656E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.8020608808381429     
 Born           1   4.1572079458322558E-002
 Born           2   1.3657783165299075E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.3623425078929952     
 Born           1   4.1572079458397505E-002
 Born           2   1.3657783166587544E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.6088069388683692     
 Born           1   4.1572079458314933E-002
 Born           2   1.3657783166169156E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.8067460639562345     
 Born           1   4.4616850978716587E-002
 Born           2   1.5646168737676178E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.7234047555484153     
 Born           1   4.1572079458383294E-002
 Born           2   1.3657783166925492E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.6088069388660458     
 Born           1   4.1572079458392322E-002
 Born           2   1.3657783167585368E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.7234039457111319     
 Born           1   4.4616850978725406E-002
 Born           2   1.5646168737484578E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.8020608808382770     
 Born           1   4.1572079458333355E-002
 Born           2   1.3657783166863441E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.6088069388693427     
 Born           1   4.1572079458388984E-002
 Born           2   1.3657783166398551E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.3623425078925067     
 Born           1   4.1572079458314370E-002
 Born           2   1.3657783166971625E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.8067460639564175     
 Born           1   4.4616850978694313E-002
 Born           2   1.5646168739224742E-004
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   264.18077279189015     
 Born           1   2.4501232153925863E-002
 Born           2   4.1772964984448847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   253.88840889124754     
 Born           1   4.5266124235413985E-002
 Born           2   1.6074124607513997E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8543623511968246     
 Born           1   4.2135995905621060E-002
 Born           2   1.4019546990519339E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2771397478639290     
 Born           1   4.2135995905703466E-002
 Born           2   1.4019546991357742E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7135156291896685     
 Born           1   4.2135995905624189E-002
 Born           2   1.4019546989818701E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8591532848140666     
 Born           1   4.5266124235419890E-002
 Born           2   1.6074124605220354E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5530015281928069     
 Born           1   4.2135995905703917E-002
 Born           2   1.4019546990545254E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7135156291873024     
 Born           1   4.2135995905708767E-002
 Born           2   1.4019546990407268E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5530007304983968     
 Born           1   4.5266124235416615E-002
 Born           2   1.6074124605322063E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8543623511969543     
 Born           1   4.2135995905618388E-002
 Born           2   1.4019546990773604E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7135156291906686     
 Born           1   4.2135995905690178E-002
 Born           2   1.4019546990233470E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2771397478634494     
 Born           1   4.2135995905624501E-002
 Born           2   1.4019546990404265E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8591532848142505     
 Born           1   4.5266124235400641E-002
 Born           2   1.6074124606527601E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1011.9513004460200     
 Born           1   2.4501232153925863E-002
 Born           2   4.1772964984448847E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   253.88840889124754     
 Born           1   4.5266124235413985E-002
 Born           2   1.6074124607513997E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.8543623511968246     
 Born           1   4.2135995905621060E-002
 Born           2   1.4019546990519339E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.2771397478639290     
 Born           1   4.2135995905703466E-002
 Born           2   1.4019546991357742E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.7135156291896685     
 Born           1   4.2135995905624189E-002
 Born           2   1.4019546989818701E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.8591532848140666     
 Born           1   4.5266124235419890E-002
 Born           2   1.6074124605220354E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.5530015281928069     
 Born           1   4.2135995905703917E-002
 Born           2   1.4019546990545254E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.7135156291873024     
 Born           1   4.2135995905708767E-002
 Born           2   1.4019546990407268E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.5530007304983968     
 Born           1   4.5266124235416615E-002
 Born           2   1.6074124605322063E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.8543623511969543     
 Born           1   4.2135995905618388E-002
 Born           2   1.4019546990773604E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.7135156291906686     
 Born           1   4.2135995905690178E-002
 Born           2   1.4019546990233470E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.2771397478634494     
 Born           1   4.2135995905624501E-002
 Born           2   1.4019546990404265E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.8591532848142505     
 Born           1   4.5266124235400641E-002
 Born           2   1.6074124606527601E-004
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   299.91282915888189     
 Born           1   2.3630386491579398E-002
 Born           2   4.0860595094686553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   285.90187918086235     
 Born           1   4.6053448532204798E-002
 Born           2   1.6577138125016997E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9193659768160947     
 Born           1   4.2823174266160231E-002
 Born           2   1.4445202264264610E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2608186967423016     
 Born           1   4.2823174266261088E-002
 Born           2   1.4445202264279282E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8436480113469766     
 Born           1   4.2823174266170168E-002
 Born           2   1.4445202263709258E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9242820424699509     
 Born           1   4.6053448532217524E-002
 Born           2   1.6577138124084737E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5249401100149829     
 Born           1   4.2823174266258861E-002
 Born           2   1.4445202264291762E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8436480113445501     
 Born           1   4.2823174266266736E-002
 Born           2   1.4445202263925112E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5206179886526154     
 Born           1   4.6053448532208462E-002
 Born           2   1.6577138123927512E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9193659768162252     
 Born           1   4.2823174266180673E-002
 Born           2   1.4445202262753040E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8436480113480087     
 Born           1   4.2823174266238578E-002
 Born           2   1.4445202264679689E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2608186967404915     
 Born           1   4.2823174266164797E-002
 Born           2   1.4445202264743316E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9242820424701366     
 Born           1   4.6053448532233171E-002
 Born           2   1.6577138122512712E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   960.09175717748155     
 Born           1   2.3630386491579398E-002
 Born           2   4.0860595094686553E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   285.90187918086235     
 Born           1   4.6053448532204798E-002
 Born           2   1.6577138125016997E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.9193659768160947     
 Born           1   4.2823174266160231E-002
 Born           2   1.4445202264264610E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.2608186967423016     
 Born           1   4.2823174266261088E-002
 Born           2   1.4445202264279282E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.8436480113469766     
 Born           1   4.2823174266170168E-002
 Born           2   1.4445202263709258E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.9242820424699509     
 Born           1   4.6053448532217524E-002
 Born           2   1.6577138124084737E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.5249401100149829     
 Born           1   4.2823174266258861E-002
 Born           2   1.4445202264291762E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.8436480113445501     
 Born           1   4.2823174266266736E-002
 Born           2   1.4445202263925112E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.5206179886526154     
 Born           1   4.6053448532208462E-002
 Born           2   1.6577138123927512E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.9193659768162252     
 Born           1   4.2823174266180673E-002
 Born           2   1.4445202262753040E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.8436480113480087     
 Born           1   4.2823174266238578E-002
 Born           2   1.4445202264679689E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.2608186967404915     
 Born           1   4.2823174266164797E-002
 Born           2   1.4445202264743316E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.9242820424701366     
 Born           1   4.6053448532233171E-002
 Born           2   1.6577138122512712E-004
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   335.13583810167654     
 Born           1   2.2203826315479173E-002
 Born           2   3.8948722575410734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   317.51188034526291     
 Born           1   4.6992043243848848E-002
 Born           2   1.7162954231492519E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9982755465019055     
 Born           1   4.3645333632131730E-002
 Born           2   1.4941308796658797E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3291750655388954     
 Born           1   4.3645333632198240E-002
 Born           2   1.4941308798750258E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.001613573751841     
 Born           1   4.3645333632128032E-002
 Born           2   1.4941308796983762E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0033380365870244     
 Born           1   4.6992043243851506E-002
 Born           2   1.7162954230596434E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6617807576967607     
 Born           1   4.3645333632198927E-002
 Born           2   1.4941308798703323E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.001613573749360     
 Born           1   4.3645333632201751E-002
 Born           2   1.4941308798015369E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6573016279691810     
 Born           1   4.6992043243849424E-002
 Born           2   1.7162954230839260E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9982755465020370     
 Born           1   4.3645333632120017E-002
 Born           2   1.4941308796746601E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.001613573752936     
 Born           1   4.3645333632218307E-002
 Born           2   1.4941308796831239E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3291750655369956     
 Born           1   4.3645333632136719E-002
 Born           2   1.4941308796715433E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0033380365872144     
 Born           1   4.6992043243864343E-002
 Born           2   1.7162954230998708E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   891.72053283478965     
 Born           1   2.2203826315479173E-002
 Born           2   3.8948722575410734E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   317.51188034526291     
 Born           1   4.6992043243848848E-002
 Born           2   1.7162954231492519E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.9982755465019055     
 Born           1   4.3645333632131730E-002
 Born           2   1.4941308796658797E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.3291750655388954     
 Born           1   4.3645333632198240E-002
 Born           2   1.4941308798750258E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.001613573751841     
 Born           1   4.3645333632128032E-002
 Born           2   1.4941308796983762E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.0033380365870244     
 Born           1   4.6992043243851506E-002
 Born           2   1.7162954230596434E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.6617807576967607     
 Born           1   4.3645333632198927E-002
 Born           2   1.4941308798703323E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.001613573749360     
 Born           1   4.3645333632201751E-002
 Born           2   1.4941308798015369E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.6573016279691810     
 Born           1   4.6992043243849424E-002
 Born           2   1.7162954230839260E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.9982755465020370     
 Born           1   4.3645333632120017E-002
 Born           2   1.4941308796746601E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.001613573752936     
 Born           1   4.3645333632218307E-002
 Born           2   1.4941308796831239E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.3291750655369956     
 Born           1   4.3645333632136719E-002
 Born           2   1.4941308796715433E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.0033380365872144     
 Born           1   4.6992043243864343E-002
 Born           2   1.7162954230998708E-004
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   365.55250861896621     
 Born           1   2.0202716541774871E-002
 Born           2   3.5920004439780915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   344.97155977115494     
 Born           1   4.8088538992182982E-002
 Born           2   1.7837233471285901E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0915735314263362     
 Born           1   4.4608019016358053E-002
 Born           2   1.5512591036299342E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4099949131507881     
 Born           1   4.4608019016463024E-002
 Born           2   1.5512591035191529E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.188378499811851     
 Born           1   4.4608019016358427E-002
 Born           2   1.5512591035819740E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0968049794717007     
 Born           1   4.8088538992181365E-002
 Born           2   1.7837233471375380E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8235670735501550     
 Born           1   4.4608019016470546E-002
 Born           2   1.5512591034919844E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.188378499809305     
 Born           1   4.4608019016456613E-002
 Born           2   1.5512591036252220E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8189076931109760     
 Born           1   4.8088538992184252E-002
 Born           2   1.7837233470444528E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0915735314264747     
 Born           1   4.4608019016380264E-002
 Born           2   1.5512591034816874E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.188378499812986     
 Born           1   4.4608019016442728E-002
 Born           2   1.5512591035771550E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4099949131488048     
 Born           1   4.4608019016369904E-002
 Born           2   1.5512591033924113E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0968049794718988     
 Born           1   4.8088538992194861E-002
 Born           2   1.7837233471556296E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   809.24189987149111     
 Born           1   2.0202716541774871E-002
 Born           2   3.5920004439780915E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   344.97155977115494     
 Born           1   4.8088538992182982E-002
 Born           2   1.7837233471285901E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.0915735314263362     
 Born           1   4.4608019016358053E-002
 Born           2   1.5512591036299342E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.4099949131507881     
 Born           1   4.4608019016463024E-002
 Born           2   1.5512591035191529E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.188378499811851     
 Born           1   4.4608019016358427E-002
 Born           2   1.5512591035819740E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.0968049794717007     
 Born           1   4.8088538992181365E-002
 Born           2   1.7837233471375380E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.8235670735501550     
 Born           1   4.4608019016470546E-002
 Born           2   1.5512591034919844E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.188378499809305     
 Born           1   4.4608019016456613E-002
 Born           2   1.5512591036252220E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.8189076931109760     
 Born           1   4.8088538992184252E-002
 Born           2   1.7837233470444528E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.0915735314264747     
 Born           1   4.4608019016380264E-002
 Born           2   1.5512591034816874E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.188378499812986     
 Born           1   4.4608019016442728E-002
 Born           2   1.5512591035771550E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.4099949131488048     
 Born           1   4.4608019016369904E-002
 Born           2   1.5512591033924113E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.0968049794718988     
 Born           1   4.8088538992194861E-002
 Born           2   1.7837233471556296E-004
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   387.83000258702299     
 Born           1   1.7794964646921509E-002
 Born           2   3.1983960577599290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   365.38920780628666     
 Born           1   4.9337008489145087E-002
 Born           2   1.8601015234744991E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1984161176149106     
 Born           1   4.5705132978013506E-002
 Born           2   1.6159750540467872E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5025474868657049     
 Born           1   4.5705132978093185E-002
 Born           2   1.6159750541133171E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.402255019688596     
 Born           1   4.5705132978012437E-002
 Born           2   1.6159750540377222E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2038389153444440     
 Born           1   4.9337008489138079E-002
 Born           2   1.8601015235290562E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0088377415587129     
 Born           1   4.5705132978092533E-002
 Born           2   1.6159750540591856E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.402255019685972     
 Born           1   4.5705132978095510E-002
 Born           2   1.6159750541973986E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0039746946464696     
 Born           1   4.9337008489146628E-002
 Born           2   1.8601015235050671E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1984161176150536     
 Born           1   4.5705132978023123E-002
 Born           2   1.6159750540073177E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.402255019689779     
 Born           1   4.5705132978092214E-002
 Born           2   1.6159750542317828E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5025474868636044     
 Born           1   4.5705132978026142E-002
 Born           2   1.6159750539939094E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2038389153446394     
 Born           1   4.9337008489153997E-002
 Born           2   1.8601015233162612E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   721.13774286263879     
 Born           1   1.7794964646921509E-002
 Born           2   3.1983960577599290E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   365.38920780628666     
 Born           1   4.9337008489145087E-002
 Born           2   1.8601015234744991E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.1984161176149106     
 Born           1   4.5705132978013506E-002
 Born           2   1.6159750540467872E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.5025474868657049     
 Born           1   4.5705132978093185E-002
 Born           2   1.6159750541133171E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.402255019688596     
 Born           1   4.5705132978012437E-002
 Born           2   1.6159750540377222E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.2038389153444440     
 Born           1   4.9337008489138079E-002
 Born           2   1.8601015235290562E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.0088377415587129     
 Born           1   4.5705132978092533E-002
 Born           2   1.6159750540591856E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.402255019685972     
 Born           1   4.5705132978095510E-002
 Born           2   1.6159750541973986E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.0039746946464696     
 Born           1   4.9337008489146628E-002
 Born           2   1.8601015235050671E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.1984161176150536     
 Born           1   4.5705132978023123E-002
 Born           2   1.6159750540073177E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.402255019689779     
 Born           1   4.5705132978092214E-002
 Born           2   1.6159750542317828E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.5025474868636044     
 Born           1   4.5705132978026142E-002
 Born           2   1.6159750539939094E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.2038389153446394     
 Born           1   4.9337008489153997E-002
 Born           2   1.8601015233162612E-004
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   401.29888454712790     
 Born           1   1.5287417867484825E-002
 Born           2   2.7627456571387127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   378.20049515214464     
 Born           1   5.0710187463288758E-002
 Born           2   1.9446784114623245E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3157585546645780     
 Born           1   4.6910932552639360E-002
 Born           2   1.6876084737285299E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6041956957634014     
 Born           1   4.6910932552707195E-002
 Born           2   1.6876084737230194E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.637151024912290     
 Born           1   4.6910932552639353E-002
 Born           2   1.6876084737380221E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3213924862325008     
 Born           1   5.0710187463292811E-002
 Born           2   1.9446784114998108E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2123169674789729     
 Born           1   4.6910932552712704E-002
 Born           2   1.6876084736842082E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.637151024909592     
 Born           1   4.6910932552717742E-002
 Born           2   1.6876084737309398E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2072289496036390     
 Born           1   5.0710187463286094E-002
 Born           2   1.9446784116151667E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3157585546647210     
 Born           1   4.6910932552628327E-002
 Born           2   1.6876084736925869E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.637151024913525     
 Born           1   4.6910932552728560E-002
 Born           2   1.6876084737495279E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6041956957611845     
 Born           1   4.6910932552632192E-002
 Born           2   1.6876084738360269E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3213924862327042     
 Born           1   5.0710187463284949E-002
 Born           2   1.9446784113642972E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   639.16010393544866     
 Born           1   1.5287417867484825E-002
 Born           2   2.7627456571387127E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   378.20049515214464     
 Born           1   5.0710187463288758E-002
 Born           2   1.9446784114623245E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.3157585546645780     
 Born           1   4.6910932552639360E-002
 Born           2   1.6876084737285299E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.6041956957634014     
 Born           1   4.6910932552707195E-002
 Born           2   1.6876084737230194E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.637151024912290     
 Born           1   4.6910932552639353E-002
 Born           2   1.6876084737380221E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.3213924862325008     
 Born           1   5.0710187463292811E-002
 Born           2   1.9446784114998108E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.2123169674789729     
 Born           1   4.6910932552712704E-002
 Born           2   1.6876084736842082E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.637151024909592     
 Born           1   4.6910932552717742E-002
 Born           2   1.6876084737309398E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.2072289496036390     
 Born           1   5.0710187463286094E-002
 Born           2   1.9446784116151667E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.3157585546647210     
 Born           1   4.6910932552628327E-002
 Born           2   1.6876084736925869E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.637151024913525     
 Born           1   4.6910932552728560E-002
 Born           2   1.6876084737495279E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.6041956957611845     
 Born           1   4.6910932552632192E-002
 Born           2   1.6876084738360269E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.3213924862327042     
 Born           1   5.0710187463284949E-002
 Born           2   1.9446784113642972E-004
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   407.74866792675499     
 Born           1   1.2981682687086929E-002
 Born           2   2.3376343530868866E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   384.92231450285664     
 Born           1   5.2148158919243640E-002
 Born           2   2.0353067207034276E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4372532260934241     
 Born           1   4.8169777939129167E-002
 Born           2   1.7642859339859839E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7094416443512372     
 Born           1   4.8169777939241550E-002
 Born           2   1.7642859338957951E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.880364757224934     
 Born           1   4.8169777939132255E-002
 Born           2   1.7642859340615224E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4431115504532501     
 Born           1   5.2148158919243653E-002
 Born           2   2.0353067206958257E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4230044024272530     
 Born           1   4.8169777939240668E-002
 Born           2   1.7642859338904709E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.880364757222150     
 Born           1   4.8169777939243909E-002
 Born           2   1.7642859337956246E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4176759332917950     
 Born           1   5.2148158919240441E-002
 Born           2   2.0353067206972352E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4372532260935778     
 Born           1   4.8169777939129743E-002
 Born           2   1.7642859338958227E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.880364757226230     
 Born           1   4.8169777939226097E-002
 Born           2   1.7642859340438242E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7094416443489022     
 Born           1   4.8169777939129965E-002
 Born           2   1.7642859339891173E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4431115504534588     
 Born           1   5.2148158919259814E-002
 Born           2   2.0353067206326211E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   570.44995468690729     
 Born           1   1.2981682687086929E-002
 Born           2   2.3376343530868866E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   384.92231450285664     
 Born           1   5.2148158919243640E-002
 Born           2   2.0353067207034276E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4372532260934241     
 Born           1   4.8169777939129167E-002
 Born           2   1.7642859339859839E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7094416443512372     
 Born           1   4.8169777939241550E-002
 Born           2   1.7642859338957951E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.880364757224934     
 Born           1   4.8169777939132255E-002
 Born           2   1.7642859340615224E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4431115504532501     
 Born           1   5.2148158919243653E-002
 Born           2   2.0353067206958257E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.4230044024272530     
 Born           1   4.8169777939240668E-002
 Born           2   1.7642859338904709E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.880364757222150     
 Born           1   4.8169777939243909E-002
 Born           2   1.7642859337956246E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.4176759332917950     
 Born           1   5.2148158919240441E-002
 Born           2   2.0353067206972352E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4372532260935778     
 Born           1   4.8169777939129743E-002
 Born           2   1.7642859338958227E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.880364757226230     
 Born           1   4.8169777939226097E-002
 Born           2   1.7642859340438242E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7094416443489022     
 Born           1   4.8169777939129965E-002
 Born           2   1.7642859339891173E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4431115504534588     
 Born           1   5.2148158919259814E-002
 Born           2   2.0353067206326211E-004
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   409.76483170500171     
 Born           1   1.1064219168112991E-002
 Born           2   1.9592508747271180E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   387.64302870218347     
 Born           1   5.3547160227153376E-002
 Born           2   2.1278457274645520E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5522090700105853     
 Born           1   4.9386113874251583E-002
 Born           2   1.8424217831795994E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8090252795654829     
 Born           1   4.9386113874358033E-002
 Born           2   1.8424217831801499E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.110502106055263     
 Born           1   4.9386113874253804E-002
 Born           2   1.8424217831147061E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5582930593987827     
 Born           1   5.3547160227164242E-002
 Born           2   2.1278457276104859E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6223711728845611     
 Born           1   4.9386113874352794E-002
 Born           2   1.8424217832264692E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.110502106052401     
 Born           1   4.9386113874357353E-002
 Born           2   1.8424217830525244E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6167978807522747     
 Born           1   5.3547160227169141E-002
 Born           2   2.1278457275826146E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5522090700107389     
 Born           1   4.9386113874272004E-002
 Born           2   1.8424217829975792E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.110502106056614     
 Born           1   4.9386113874363730E-002
 Born           2   1.8424217831947628E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8090252795630297     
 Born           1   4.9386113874254088E-002
 Born           2   1.8424217831071921E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5582930593989923     
 Born           1   5.3547160227149254E-002
 Born           2   2.1278457276085910E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   520.21789101007550     
 Born           1   1.1064219168112991E-002
 Born           2   1.9592508747271180E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   387.64302870218347     
 Born           1   5.3547160227153376E-002
 Born           2   2.1278457274645520E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5522090700105853     
 Born           1   4.9386113874251583E-002
 Born           2   1.8424217831795994E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.8090252795654829     
 Born           1   4.9386113874358033E-002
 Born           2   1.8424217831801499E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.110502106055263     
 Born           1   4.9386113874253804E-002
 Born           2   1.8424217831147061E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5582930593987827     
 Born           1   5.3547160227164242E-002
 Born           2   2.1278457276104859E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.6223711728845611     
 Born           1   4.9386113874352794E-002
 Born           2   1.8424217832264692E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.110502106052401     
 Born           1   4.9386113874357353E-002
 Born           2   1.8424217830525244E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.6167978807522747     
 Born           1   5.3547160227169141E-002
 Born           2   2.1278457275826146E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5522090700107389     
 Born           1   4.9386113874272004E-002
 Born           2   1.8424217829975792E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.110502106056614     
 Born           1   4.9386113874363730E-002
 Born           2   1.8424217831947628E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.8090252795630297     
 Born           1   4.9386113874254088E-002
 Born           2   1.8424217831071921E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5582930593989923     
 Born           1   5.3547160227149254E-002
 Born           2   2.1278457276085910E-004
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   409.28948411660775     
 Born           1   9.5918928947459608E-003
 Born           2   1.6432562741195159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   387.77891184443666     
 Born           1   5.4755563981998719E-002
 Born           2   2.2157930337721057E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6453374359815847     
 Born           1   5.0421167093508905E-002
 Born           2   1.9164107649886396E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8897041829074288     
 Born           1   5.0421167093621211E-002
 Born           2   1.9164107649876925E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.296967505738804     
 Born           1   5.0421167093508780E-002
 Born           2   1.9164107649856510E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6516300978587850     
 Born           1   5.4755563981995832E-002
 Born           2   2.2157930336257786E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7839186908408511     
 Born           1   5.0421167093623334E-002
 Born           2   1.9164107650458437E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.296967505735910     
 Born           1   5.0421167093628351E-002
 Born           2   1.9164107649918298E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7781135470423255     
 Born           1   5.4755563981997442E-002
 Born           2   2.2157930336951423E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6453374359817250     
 Born           1   5.0421167093518550E-002
 Born           2   1.9164107650542696E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.296967505740220     
 Born           1   5.0421167093634284E-002
 Born           2   1.9164107649844513E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8897041829048797     
 Born           1   5.0421167093513686E-002
 Born           2   1.9164107650810130E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6516300978589982     
 Born           1   5.4755563981990038E-002
 Born           2   2.2157930336963458E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   484.86056462446328     
 Born           1   9.5918928947459608E-003
 Born           2   1.6432562741195159E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   387.77891184443666     
 Born           1   5.4755563981998719E-002
 Born           2   2.2157930337721057E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6453374359815847     
 Born           1   5.0421167093508905E-002
 Born           2   1.9164107649886396E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.8897041829074288     
 Born           1   5.0421167093621211E-002
 Born           2   1.9164107649876925E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.296967505738804     
 Born           1   5.0421167093508780E-002
 Born           2   1.9164107649856510E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6516300978587850     
 Born           1   5.4755563981995832E-002
 Born           2   2.2157930336257786E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.7839186908408511     
 Born           1   5.0421167093623334E-002
 Born           2   1.9164107650458437E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.296967505735910     
 Born           1   5.0421167093628351E-002
 Born           2   1.9164107649918298E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.7781135470423255     
 Born           1   5.4755563981997442E-002
 Born           2   2.2157930336951423E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6453374359817250     
 Born           1   5.0421167093518550E-002
 Born           2   1.9164107650542696E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.296967505740220     
 Born           1   5.0421167093634284E-002
 Born           2   1.9164107649844513E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.8897041829048797     
 Born           1   5.0421167093513686E-002
 Born           2   1.9164107650810130E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6516300978589982     
 Born           1   5.4755563981990038E-002
 Born           2   2.2157930336963458E-004
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   407.12395769418623     
 Born           1   8.5323611881412045E-003
 Born           2   1.3907943755738669E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   385.74777218547348     
 Born           1   5.5588625045893882E-002
 Born           2   2.2906717393355160E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6984317642879114     
 Born           1   5.1106916561851096E-002
 Born           2   1.9789741860175487E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9357083386651857     
 Born           1   5.1106916561957802E-002
 Born           2   1.9789741862223911E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.403324645768025     
 Born           1   5.1106916561848605E-002
 Born           2   1.9789741860436202E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7048929149736081     
 Born           1   5.5588625045890475E-002
 Born           2   2.2906717392933324E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8760890181105552     
 Born           1   5.1106916561971361E-002
 Born           2   1.9789741862305979E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.403324645765103     
 Born           1   5.1106916561960584E-002
 Born           2   1.9789741862028998E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8700875083726860     
 Born           1   5.5588625045895797E-002
 Born           2   2.2906717392771463E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6984317642880642     
 Born           1   5.1106916561851651E-002
 Born           2   1.9789741860892510E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.403324645769484     
 Born           1   5.1106916561979694E-002
 Born           2   1.9789741860946257E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9357083386625513     
 Born           1   5.1106916561841027E-002
 Born           2   1.9789741860654493E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7048929149738283     
 Born           1   5.5588625045895554E-002
 Born           2   2.2906717392373523E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   461.28247883805278     
 Born           1   8.5323611881412045E-003
 Born           2   1.3907943755738669E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   385.74777218547348     
 Born           1   5.5588625045893882E-002
 Born           2   2.2906717393355160E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6984317642879114     
 Born           1   5.1106916561851096E-002
 Born           2   1.9789741860175487E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9357083386651857     
 Born           1   5.1106916561957802E-002
 Born           2   1.9789741862223911E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.403324645768025     
 Born           1   5.1106916561848605E-002
 Born           2   1.9789741860436202E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7048929149736081     
 Born           1   5.5588625045890475E-002
 Born           2   2.2906717392933324E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.8760890181105552     
 Born           1   5.1106916561971361E-002
 Born           2   1.9789741862305979E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.403324645765103     
 Born           1   5.1106916561960584E-002
 Born           2   1.9789741862028998E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.8700875083726860     
 Born           1   5.5588625045895797E-002
 Born           2   2.2906717392771463E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6984317642880642     
 Born           1   5.1106916561851651E-002
 Born           2   1.9789741860892510E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.403324645769484     
 Born           1   5.1106916561979694E-002
 Born           2   1.9789741860946257E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9357083386625513     
 Born           1   5.1106916561841027E-002
 Born           2   1.9789741860654493E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7048929149738283     
 Born           1   5.5588625045895554E-002
 Born           2   2.2906717392373523E-004
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   403.12315452092196     
 Born           1   7.8100216394967753E-003
 Born           2   1.1956315230535447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   381.31648853049728     
 Born           1   5.5871579743456301E-002
 Born           2   2.3436975084940991E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6948585382343095     
 Born           1   5.1285894740147595E-002
 Born           2   2.0226060082126376E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9326299389452899     
 Born           1   5.1285894740278309E-002
 Born           2   2.0226060082387067E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.396283241805852     
 Born           1   5.1285894740146894E-002
 Born           2   2.0226060082241629E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7014247429155880     
 Born           1   5.5871579743447017E-002
 Born           2   2.3436975084612679E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8700480055584272     
 Born           1   5.1285894740281071E-002
 Born           2   2.0226060081854341E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.396283241802983     
 Born           1   5.1285894740273820E-002
 Born           2   2.0226060083416915E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8639088482080659     
 Born           1   5.5871579743444783E-002
 Born           2   2.3436975084533470E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6948585382344623     
 Born           1   5.1285894740147955E-002
 Born           2   2.0226060082884653E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.396283241807335     
 Born           1   5.1285894740284874E-002
 Born           2   2.0226060082918646E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9326299389426254     
 Born           1   5.1285894740154520E-002
 Born           2   2.0226060081933095E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7014247429158083     
 Born           1   5.5871579743439787E-002
 Born           2   2.3436975085678872E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   445.52179341338581     
 Born           1   7.8100216394967753E-003
 Born           2   1.1956315230535447E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   381.31648853049728     
 Born           1   5.5871579743456301E-002
 Born           2   2.3436975084940991E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6948585382343095     
 Born           1   5.1285894740147595E-002
 Born           2   2.0226060082126376E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9326299389452899     
 Born           1   5.1285894740278309E-002
 Born           2   2.0226060082387067E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.396283241805852     
 Born           1   5.1285894740146894E-002
 Born           2   2.0226060082241629E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7014247429155880     
 Born           1   5.5871579743447017E-002
 Born           2   2.3436975084612679E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.8700480055584272     
 Born           1   5.1285894740281071E-002
 Born           2   2.0226060081854341E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.396283241802983     
 Born           1   5.1285894740273820E-002
 Born           2   2.0226060083416915E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.8639088482080659     
 Born           1   5.5871579743444783E-002
 Born           2   2.3436975084533470E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6948585382344623     
 Born           1   5.1285894740147955E-002
 Born           2   2.0226060082884653E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.396283241807335     
 Born           1   5.1285894740284874E-002
 Born           2   2.0226060082918646E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9326299389426254     
 Born           1   5.1285894740154520E-002
 Born           2   2.0226060081933095E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7014247429158083     
 Born           1   5.5871579743439787E-002
 Born           2   2.3436975085678872E-004
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   396.71501497053686     
 Born           1   7.3392364719146582E-003
 Born           2   1.0488427143254337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   374.20576516920880     
 Born           1   5.5503969186180530E-002
 Born           2   2.3685965500538973E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6260012039131801     
 Born           1   5.0869954605353755E-002
 Born           2   2.0419988072676687E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8730048711861098     
 Born           1   5.0869954605475595E-002
 Born           2   2.0419988073944873E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.258594707113833     
 Born           1   5.0869954605353630E-002
 Born           2   2.0419988072517041E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6325935485651026     
 Born           1   5.5503969186167665E-002
 Born           2   2.3685965502332168E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7508542075496258     
 Born           1   5.0869954605481875E-002
 Born           2   2.0419988073727016E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.258594707111037     
 Born           1   5.0869954605487142E-002
 Born           2   2.0419988073762456E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7446525914911657     
 Born           1   5.5503969186166013E-002
 Born           2   2.3685965502279169E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6260012039133294     
 Born           1   5.0869954605363907E-002
 Born           2   2.0419988072459768E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.258594707115314     
 Born           1   5.0869954605480390E-002
 Born           2   2.0419988072696913E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8730048711834399     
 Born           1   5.0869954605347788E-002
 Born           2   2.0419988073336454E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6325935485653247     
 Born           1   5.5503969186168116E-002
 Born           2   2.3685965501082367E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   434.83937716778962     
 Born           1   7.3392364719146582E-003
 Born           2   1.0488427143254337E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   374.20576516920880     
 Born           1   5.5503969186180530E-002
 Born           2   2.3685965500538973E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6260012039131801     
 Born           1   5.0869954605353755E-002
 Born           2   2.0419988072676687E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.8730048711861098     
 Born           1   5.0869954605475595E-002
 Born           2   2.0419988073944873E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.258594707113833     
 Born           1   5.0869954605353630E-002
 Born           2   2.0419988072517041E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6325935485651026     
 Born           1   5.5503969186167665E-002
 Born           2   2.3685965502332168E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.7508542075496258     
 Born           1   5.0869954605481875E-002
 Born           2   2.0419988073727016E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.258594707111037     
 Born           1   5.0869954605487142E-002
 Born           2   2.0419988073762456E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.7446525914911657     
 Born           1   5.5503969186166013E-002
 Born           2   2.3685965502279169E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6260012039133294     
 Born           1   5.0869954605363907E-002
 Born           2   2.0419988072459768E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.258594707115314     
 Born           1   5.0869954605480390E-002
 Born           2   2.0419988072696913E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.8730048711834399     
 Born           1   5.0869954605347788E-002
 Born           2   2.0419988073336454E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6325935485653247     
 Born           1   5.5503969186168116E-002
 Born           2   2.3685965501082367E-004
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   387.50008178084772     
 Born           1   7.0435058978972750E-003
 Born           2   9.4117499221884602E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   364.59552989204161     
 Born           1   5.4512593605825263E-002
 Born           2   2.3642712886466421E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4962943009206082     
 Born           1   4.9887981941547095E-002
 Born           2   2.0363215049600569E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7606732446787374     
 Born           1   4.9887981941674958E-002
 Born           2   2.0363215050184875E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.999127463991856     
 Born           1   4.9887981941546068E-002
 Born           2   2.0363215049210170E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5028332142923606     
 Born           1   5.4512593605818734E-002
 Born           2   2.3642712886517980E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5261855219752238     
 Born           1   4.9887981941680801E-002
 Born           2   2.0363215049982224E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.999127463989179     
 Born           1   4.9887981941675499E-002
 Born           2   2.0363215050307171E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5199993038072677     
 Born           1   5.4512593605822064E-002
 Born           2   2.3642712886349384E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4962943009207557     
 Born           1   4.9887981941559190E-002
 Born           2   2.0363215049926895E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.999127463993327     
 Born           1   4.9887981941692798E-002
 Born           2   2.0363215049966796E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7606732446760986     
 Born           1   4.9887981941553840E-002
 Born           2   2.0363215049200696E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5028332142925791     
 Born           1   5.4512593605818803E-002
 Born           2   2.3642712886733213E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   427.36128167999476     
 Born           1   7.0435058978972750E-003
 Born           2   9.4117499221884602E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   364.59552989204161     
 Born           1   5.4512593605825263E-002
 Born           2   2.3642712886466421E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4962943009206082     
 Born           1   4.9887981941547095E-002
 Born           2   2.0363215049600569E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7606732446787374     
 Born           1   4.9887981941674958E-002
 Born           2   2.0363215050184875E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.999127463991856     
 Born           1   4.9887981941546068E-002
 Born           2   2.0363215049210170E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5028332142923606     
 Born           1   5.4512593605818734E-002
 Born           2   2.3642712886517980E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.5261855219752238     
 Born           1   4.9887981941680801E-002
 Born           2   2.0363215049982224E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.999127463989179     
 Born           1   4.9887981941675499E-002
 Born           2   2.0363215050307171E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.5199993038072677     
 Born           1   5.4512593605822064E-002
 Born           2   2.3642712886349384E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4962943009207557     
 Born           1   4.9887981941559190E-002
 Born           2   2.0363215049926895E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.999127463993327     
 Born           1   4.9887981941692798E-002
 Born           2   2.0363215049966796E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7606732446760986     
 Born           1   4.9887981941553840E-002
 Born           2   2.0363215049200696E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5028332142925791     
 Born           1   5.4512593605818803E-002
 Born           2   2.3642712886733213E-004
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   375.69177063598477     
 Born           1   6.8632780929286635E-003
 Born           2   8.6409314939761474E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   353.28087346161453     
 Born           1   5.3055093642872912E-002
 Born           2   2.3355323829810724E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3231320738283321     
 Born           1   4.8488053256571212E-002
 Born           2   2.0098210695230332E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6107004764813633     
 Born           1   4.8488053256708352E-002
 Born           2   2.0098210694895901E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.652685608909463     
 Born           1   4.8488053256569970E-002
 Born           2   2.0098210695460454E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3295535916940047     
 Born           1   5.3055093642868416E-002
 Born           2   2.3355323830560963E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2261828618212007     
 Born           1   4.8488053256709886E-002
 Born           2   2.0098210694713831E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.652685608906939     
 Born           1   4.8488053256705618E-002
 Born           2   2.0098210694924302E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2200768706912175     
 Born           1   5.3055093642864183E-002
 Born           2   2.3355323830846116E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3231320738284751     
 Born           1   4.8488053256566944E-002
 Born           2   2.0098210695267726E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.652685608910899     
 Born           1   4.8488053256708817E-002
 Born           2   2.0098210695688524E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6107004764788053     
 Born           1   4.8488053256575590E-002
 Born           2   2.0098210694984887E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3295535916942081     
 Born           1   5.3055093642854996E-002
 Born           2   2.3355323831821182E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   421.93340820666936     
 Born           1   6.8632780929286635E-003
 Born           2   8.6409314939761474E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   353.28087346161453     
 Born           1   5.3055093642872912E-002
 Born           2   2.3355323829810724E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.3231320738283321     
 Born           1   4.8488053256571212E-002
 Born           2   2.0098210695230332E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.6107004764813633     
 Born           1   4.8488053256708352E-002
 Born           2   2.0098210694895901E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.652685608909463     
 Born           1   4.8488053256569970E-002
 Born           2   2.0098210695460454E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.3295535916940047     
 Born           1   5.3055093642868416E-002
 Born           2   2.3355323830560963E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.2261828618212007     
 Born           1   4.8488053256709886E-002
 Born           2   2.0098210694713831E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.652685608906939     
 Born           1   4.8488053256705618E-002
 Born           2   2.0098210694924302E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.2200768706912175     
 Born           1   5.3055093642864183E-002
 Born           2   2.3355323830846116E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.3231320738284751     
 Born           1   4.8488053256566944E-002
 Born           2   2.0098210695267726E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.652685608910899     
 Born           1   4.8488053256708817E-002
 Born           2   2.0098210695688524E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.6107004764788053     
 Born           1   4.8488053256575590E-002
 Born           2   2.0098210694984887E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.3295535916942081     
 Born           1   5.3055093642854996E-002
 Born           2   2.3355323831821182E-004
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   362.19176710586225     
 Born           1   6.7562817674071095E-003
 Born           2   8.1023613877101943E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   341.46236190076735     
 Born           1   5.1368989371696677E-002
 Born           2   2.2913471780212013E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1313879067058128     
 Born           1   4.6889941308300410E-002
 Born           2   1.9702907032994167E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4446304271429806     
 Born           1   4.6889941308431930E-002
 Born           2   1.9702907035203915E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.269042420165082     
 Born           1   4.6889941308294047E-002
 Born           2   1.9702907033432404E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1376545747818829     
 Born           1   5.1368989371705101E-002
 Born           2   2.2913471779725152E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8939527278061874     
 Born           1   4.6889941308430716E-002
 Born           2   1.9702907035326208E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.269042420162702     
 Born           1   4.6889941308433762E-002
 Born           2   1.9702907035142175E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8879677555949375     
 Born           1   5.1368989371710860E-002
 Born           2   2.2913471779417504E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1313879067059567     
 Born           1   4.6889941308290127E-002
 Born           2   1.9702907033862112E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.269042420166468     
 Born           1   4.6889941308444066E-002
 Born           2   1.9702907033811322E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4446304271404955     
 Born           1   4.6889941308298502E-002
 Born           2   1.9702907033494150E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1376545747820783     
 Born           1   5.1368989371704470E-002
 Born           2   2.2913471779687826E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   417.88337026066040     
 Born           1   6.7562817674071095E-003
 Born           2   8.1023613877101943E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   341.46236190076735     
 Born           1   5.1368989371696677E-002
 Born           2   2.2913471780212013E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.1313879067058128     
 Born           1   4.6889941308300410E-002
 Born           2   1.9702907032994167E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.4446304271429806     
 Born           1   4.6889941308431930E-002
 Born           2   1.9702907035203915E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.269042420165082     
 Born           1   4.6889941308294047E-002
 Born           2   1.9702907033432404E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.1376545747818829     
 Born           1   5.1368989371705101E-002
 Born           2   2.2913471779725152E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.8939527278061874     
 Born           1   4.6889941308430716E-002
 Born           2   1.9702907035326208E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.269042420162702     
 Born           1   4.6889941308433762E-002
 Born           2   1.9702907035142175E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.8879677555949375     
 Born           1   5.1368989371710860E-002
 Born           2   2.2913471779417504E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.1313879067059567     
 Born           1   4.6889941308290127E-002
 Born           2   1.9702907033862112E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.269042420166468     
 Born           1   4.6889941308444066E-002
 Born           2   1.9702907033811322E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.4446304271404955     
 Born           1   4.6889941308298502E-002
 Born           2   1.9702907033494150E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.1376545747820783     
 Born           1   5.1368989371704470E-002
 Born           2   2.2913471779687826E-004
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   348.30904404440918     
 Born           1   6.6943633748730311E-003
 Born           2   7.7360855500879151E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   330.38844823700504     
 Born           1   4.9700988075433987E-002
 Born           2   2.2418854027153040E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9462240703880420     
 Born           1   4.5320248775875781E-002
 Born           2   1.9265192226544214E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2842575215424565     
 Born           1   4.5320248776005656E-002
 Born           2   1.9265192225952050E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8985514923270230     
 Born           1   4.5320248775874476E-002
 Born           2   1.9265192226471499E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9523274871608240     
 Born           1   4.9700988075426888E-002
 Born           2   2.2418854028015352E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5731052669957712     
 Born           1   4.5320248776006836E-002
 Born           2   1.9265192226057169E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8985514923247386     
 Born           1   4.5320248776011748E-002
 Born           2   1.9265192225622577E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5672549093950590     
 Born           1   4.9700988075425327E-002
 Born           2   2.2418854028047761E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9462240703881717     
 Born           1   4.5320248775880381E-002
 Born           2   1.9265192225791572E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8985514923284050     
 Born           1   4.5320248776005441E-002
 Born           2   1.9265192226743669E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2842575215400540     
 Born           1   4.5320248775875031E-002
 Born           2   1.9265192226630357E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9523274871610159     
 Born           1   4.9700988075434972E-002
 Born           2   2.2418854027486188E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   414.83972388770007     
 Born           1   6.6943633748730311E-003
 Born           2   7.7360855500879151E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   330.38844823700504     
 Born           1   4.9700988075433987E-002
 Born           2   2.2418854027153040E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.9462240703880420     
 Born           1   4.5320248775875781E-002
 Born           2   1.9265192226544214E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.2842575215424565     
 Born           1   4.5320248776005656E-002
 Born           2   1.9265192225952050E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.8985514923270230     
 Born           1   4.5320248775874476E-002
 Born           2   1.9265192226471499E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.9523274871608240     
 Born           1   4.9700988075426888E-002
 Born           2   2.2418854028015352E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.5731052669957712     
 Born           1   4.5320248776006836E-002
 Born           2   1.9265192226057169E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.8985514923247386     
 Born           1   4.5320248776011748E-002
 Born           2   1.9265192225622577E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.5672549093950590     
 Born           1   4.9700988075425327E-002
 Born           2   2.2418854028047761E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.9462240703881717     
 Born           1   4.5320248775880381E-002
 Born           2   1.9265192225791572E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.8985514923284050     
 Born           1   4.5320248776005441E-002
 Born           2   1.9265192226743669E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.2842575215400540     
 Born           1   4.5320248775875031E-002
 Born           2   1.9265192226630357E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.9523274871610159     
 Born           1   4.9700988075434972E-002
 Born           2   2.2418854027486188E-004
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   335.35897652215823     
 Born           1   6.6596177595625514E-003
 Born           2   7.4960795136293233E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   321.08727703405168     
 Born           1   4.8255740513479632E-002
 Born           2   2.1961024235914742E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7880978322273942     
 Born           1   4.3965924580852050E-002
 Born           2   1.8862187380293228E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1473011444460788     
 Born           1   4.3965924580979213E-002
 Born           2   1.8862187380599561E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5821524045608726     
 Born           1   4.3965924580851495E-002
 Born           2   1.8862187380173237E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7940546405775155     
 Born           1   4.8255740513482824E-002
 Born           2   2.1961024235960341E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2990980248991360     
 Born           1   4.3965924580981433E-002
 Born           2   1.8862187380274959E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5821524045587019     
 Born           1   4.3965924580984021E-002
 Born           2   1.8862187380403660E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2933719321960773     
 Born           1   4.8255740513479410E-002
 Born           2   2.1961024235976138E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7880978322275185     
 Born           1   4.3965924580851828E-002
 Born           2   1.8862187379693095E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5821524045622013     
 Born           1   4.3965924580986714E-002
 Born           2   1.8862187380754445E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1473011444437393     
 Born           1   4.3965924580849330E-002
 Born           2   1.8862187380321507E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7940546405777020     
 Born           1   4.8255740513483907E-002
 Born           2   2.1961024235355440E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   412.60949514234539     
 Born           1   6.6596177595625514E-003
 Born           2   7.4960795136293233E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   321.08727703405168     
 Born           1   4.8255740513479632E-002
 Born           2   2.1961024235914742E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.7880978322273942     
 Born           1   4.3965924580852050E-002
 Born           2   1.8862187380293228E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.1473011444460788     
 Born           1   4.3965924580979213E-002
 Born           2   1.8862187380599561E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.5821524045608726     
 Born           1   4.3965924580851495E-002
 Born           2   1.8862187380173237E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.7940546405775155     
 Born           1   4.8255740513482824E-002
 Born           2   2.1961024235960341E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.2990980248991360     
 Born           1   4.3965924580981433E-002
 Born           2   1.8862187380274959E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.5821524045587019     
 Born           1   4.3965924580984021E-002
 Born           2   1.8862187380403660E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.2933719321960773     
 Born           1   4.8255740513479410E-002
 Born           2   2.1961024235976138E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.7880978322275185     
 Born           1   4.3965924580851828E-002
 Born           2   1.8862187379693095E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.5821524045622013     
 Born           1   4.3965924580986714E-002
 Born           2   1.8862187380754445E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.1473011444437393     
 Born           1   4.3965924580849330E-002
 Born           2   1.8862187380321507E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.7940546405777020     
 Born           1   4.8255740513483907E-002
 Born           2   2.1961024235355440E-004
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   324.38319095127440     
 Born           1   6.6411228744845561E-003
 Born           2   7.3493475577058162E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   314.27122841462182     
 Born           1   4.7177181284593986E-002
 Born           2   2.1606223333105271E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6711323373495492     
 Born           1   4.2957803560777309E-002
 Born           2   1.8550777406942700E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0459944255322462     
 Born           1   4.2957803560899462E-002
 Born           2   1.8550777406302403E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3481096686329455     
 Born           1   4.2957803560775096E-002
 Born           2   1.8550777406803779E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6769774016383225     
 Born           1   4.7177181284597462E-002
 Born           2   2.1606223332685788E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.0964111840316182     
 Born           1   4.2957803560897831E-002
 Born           2   1.8550777406412699E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3481096686308582     
 Born           1   4.2957803560902105E-002
 Born           2   1.8550777406398840E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.0907812746147645     
 Born           1   4.7177181284592751E-002
 Born           2   2.1606223332687005E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6711323373496718     
 Born           1   4.2957803560774672E-002
 Born           2   1.8550777406881730E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3481096686342369     
 Born           1   4.2957803560902778E-002
 Born           2   1.8550777406618079E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0459944255299485     
 Born           1   4.2957803560773208E-002
 Born           2   1.8550777406969011E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6769774016385064     
 Born           1   4.7177181284597913E-002
 Born           2   2.1606223332410726E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   411.09966450506170     
 Born           1   6.6411228744845561E-003
 Born           2   7.3493475577058162E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   314.27122841462182     
 Born           1   4.7177181284593986E-002
 Born           2   2.1606223333105271E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.6711323373495492     
 Born           1   4.2957803560777309E-002
 Born           2   1.8550777406942700E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.0459944255322462     
 Born           1   4.2957803560899462E-002
 Born           2   1.8550777406302403E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.3481096686329455     
 Born           1   4.2957803560775096E-002
 Born           2   1.8550777406803779E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.6769774016383225     
 Born           1   4.7177181284597462E-002
 Born           2   2.1606223332685788E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.0964111840316182     
 Born           1   4.2957803560897831E-002
 Born           2   1.8550777406412699E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.3481096686308582     
 Born           1   4.2957803560902105E-002
 Born           2   1.8550777406398840E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.0907812746147645     
 Born           1   4.7177181284592751E-002
 Born           2   2.1606223332687005E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.6711323373496718     
 Born           1   4.2957803560774672E-002
 Born           2   1.8550777406881730E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.3481096686342369     
 Born           1   4.2957803560902778E-002
 Born           2   1.8550777406618079E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.0459944255299485     
 Born           1   4.2957803560773208E-002
 Born           2   1.8550777406969011E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.6769774016385064     
 Born           1   4.7177181284597913E-002
 Born           2   2.1606223332410726E-004
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   316.06274611795703     
 Born           1   6.6326163408789059E-003
 Born           2   7.2744122401833484E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   310.36331408620566     
 Born           1   4.6552580788062563E-002
 Born           2   2.1396487840638170E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6037365226920013     
 Born           1   4.2374836201701425E-002
 Born           2   1.8366974348572513E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9876210703596784     
 Born           1   4.2374836201816611E-002
 Born           2   1.8366974349149593E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2132525627628077     
 Born           1   4.2374836201702855E-002
 Born           2   1.8366974348371431E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6095161116056778     
 Born           1   4.6552580788061501E-002
 Born           2   2.1396487840483419E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9796210225088569     
 Born           1   4.2374836201814273E-002
 Born           2   1.8366974349281632E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2132525627607773     
 Born           1   4.2374836201817132E-002
 Born           2   1.8366974349296716E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9740479409656588     
 Born           1   4.6552580788058448E-002
 Born           2   2.1396487840664281E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6037365226921221     
 Born           1   4.2374836201697644E-002
 Born           2   1.8366974349067150E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2132525627640671     
 Born           1   4.2374836201823356E-002
 Born           2   1.8366974349460434E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9876210703574109     
 Born           1   4.2374836201701502E-002
 Born           2   1.8366974348695196E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6095161116058554     
 Born           1   4.6552580788059281E-002
 Born           2   2.1396487840607284E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   410.26922366420268     
 Born           1   6.6326163408789059E-003
 Born           2   7.2744122401833484E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   310.36331408620566     
 Born           1   4.6552580788062563E-002
 Born           2   2.1396487840638170E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.6037365226920013     
 Born           1   4.2374836201701425E-002
 Born           2   1.8366974348572513E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.9876210703596784     
 Born           1   4.2374836201816611E-002
 Born           2   1.8366974349149593E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.2132525627628077     
 Born           1   4.2374836201702855E-002
 Born           2   1.8366974348371431E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.6095161116056778     
 Born           1   4.6552580788061501E-002
 Born           2   2.1396487840483419E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.9796210225088569     
 Born           1   4.2374836201814273E-002
 Born           2   1.8366974349281632E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.2132525627607773     
 Born           1   4.2374836201817132E-002
 Born           2   1.8366974349296716E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.9740479409656588     
 Born           1   4.6552580788058448E-002
 Born           2   2.1396487840664281E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.6037365226921221     
 Born           1   4.2374836201697644E-002
 Born           2   1.8366974349067150E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.2132525627640671     
 Born           1   4.2374836201823356E-002
 Born           2   1.8366974349460434E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.9876210703574109     
 Born           1   4.2374836201701502E-002
 Born           2   1.8366974348695196E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.6095161116058554     
 Born           1   4.6552580788059281E-002
 Born           2   2.1396487840607284E-004
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   316.51647161104205     
 Born           1   6.6107762963589101E-003
 Born           2   7.0357747523570908E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   295.24707378696615     
 Born           1   4.4101365590257235E-002
 Born           2   2.0548528775281901E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3412349829795556     
 Born           1   4.0091931791310764E-002
 Born           2   1.7625469359690889E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7602603328559212     
 Born           1   4.0091931791441805E-002
 Born           2   1.7625469358820961E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6879880281544466     
 Born           1   4.0091931791307690E-002
 Born           2   1.7625469359714083E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3467531211329806     
 Born           1   4.4101365590267082E-002
 Born           2   2.0548528775141372E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5247234885283056     
 Born           1   4.0091931791440397E-002
 Born           2   1.7625469358984255E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6879880281525459     
 Born           1   4.0091931791441694E-002
 Born           2   1.7625469358899614E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5193800576659680     
 Born           1   4.4101365590265625E-002
 Born           2   2.0548528775350748E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3412349829796737     
 Born           1   4.0091931791309751E-002
 Born           2   1.7625469359397130E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6879880281556794     
 Born           1   4.0091931791433701E-002
 Born           2   1.7625469359960446E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7602603328537767     
 Born           1   4.0091931791310015E-002
 Born           2   1.7625469359594656E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3467531211331476     
 Born           1   4.4101365590260920E-002
 Born           2   2.0548528775451340E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   407.22226938250697     
 Born           1   6.6107762963589101E-003
 Born           2   7.0357747523570908E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   295.24707378696615     
 Born           1   4.4101365590257235E-002
 Born           2   2.0548528775281901E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.3412349829795556     
 Born           1   4.0091931791310764E-002
 Born           2   1.7625469359690889E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.7602603328559212     
 Born           1   4.0091931791441805E-002
 Born           2   1.7625469358820961E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.6879880281544466     
 Born           1   4.0091931791307690E-002
 Born           2   1.7625469359714083E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.3467531211329806     
 Born           1   4.4101365590267082E-002
 Born           2   2.0548528775141372E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.5247234885283056     
 Born           1   4.0091931791440397E-002
 Born           2   1.7625469358984255E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.6879880281525459     
 Born           1   4.0091931791441694E-002
 Born           2   1.7625469358899614E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.5193800576659680     
 Born           1   4.4101365590265625E-002
 Born           2   2.0548528775350748E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.3412349829796737     
 Born           1   4.0091931791309751E-002
 Born           2   1.7625469359397130E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.6879880281556794     
 Born           1   4.0091931791433701E-002
 Born           2   1.7625469359960446E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.7602603328537767     
 Born           1   4.0091931791310015E-002
 Born           2   1.7625469359594656E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.3467531211331476     
 Born           1   4.4101365590260920E-002
 Born           2   2.0548528775451340E-004
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   310.88001006984371     
 Born           1   6.6114333784761019E-003
 Born           2   6.6304445305139352E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   245.26903110517998     
 Born           1   3.5724150698683454E-002
 Born           2   1.7444787040835362E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4609510462033266     
 Born           1   3.2331304887635554E-002
 Born           2   1.4924229454596277E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9978105572047222     
 Born           1   3.2331304887740560E-002
 Born           2   1.4924229454425081E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9264879284541339     
 Born           1   3.2331304887633812E-002
 Born           2   1.4924229454740348E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4655369728774748     
 Born           1   3.5724150698680124E-002
 Born           2   1.7444787040885154E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9991747543006939     
 Born           1   3.2331304887740407E-002
 Born           2   1.4924229454704548E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9264879284526684     
 Born           1   3.2331304887740484E-002
 Born           2   1.4924229454750236E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9946731130825839     
 Born           1   3.5724150698683031E-002
 Born           2   1.7444787040907716E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4609510462034216     
 Born           1   3.2331304887635283E-002
 Born           2   1.4924229454958273E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9264879284551597     
 Born           1   3.2331304887739158E-002
 Born           2   1.4924229454549371E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9978105572029348     
 Born           1   3.2331304887634721E-002
 Born           2   1.4924229454548669E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4655369728776111     
 Born           1   3.5724150698683801E-002
 Born           2   1.7444787040687688E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   397.65554166611213     
 Born           1   6.6114333784761019E-003
 Born           2   6.6304445305139352E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   245.26903110517998     
 Born           1   3.5724150698683454E-002
 Born           2   1.7444787040835362E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.4609510462033266     
 Born           1   3.2331304887635554E-002
 Born           2   1.4924229454596277E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9978105572047222     
 Born           1   3.2331304887740560E-002
 Born           2   1.4924229454425081E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.9264879284541339     
 Born           1   3.2331304887633812E-002
 Born           2   1.4924229454740348E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.4655369728774748     
 Born           1   3.5724150698680124E-002
 Born           2   1.7444787040885154E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.9991747543006939     
 Born           1   3.2331304887740407E-002
 Born           2   1.4924229454704548E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.9264879284526684     
 Born           1   3.2331304887740484E-002
 Born           2   1.4924229454750236E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.9946731130825839     
 Born           1   3.5724150698683031E-002
 Born           2   1.7444787040907716E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.4609510462034216     
 Born           1   3.2331304887635283E-002
 Born           2   1.4924229454958273E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.9264879284551597     
 Born           1   3.2331304887739158E-002
 Born           2   1.4924229454549371E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9978105572029348     
 Born           1   3.2331304887634721E-002
 Born           2   1.4924229454548669E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.4655369728776111     
 Born           1   3.5724150698683801E-002
 Born           2   1.7444787040687688E-004
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   254.06038242088539     
 Born           1   6.6572644712918428E-003
 Born           2   6.5781140636754339E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   200.94950107137581     
 Born           1   2.8065381242328560E-002
 Born           2   1.4419566030289302E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6725566474943059     
 Born           1   2.5275806260080039E-002
 Born           2   1.2302073504086094E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3149413420766773     
 Born           1   2.5275806260165703E-002
 Born           2   1.2302073504546227E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3488072754344715     
 Born           1   2.5275806260078089E-002
 Born           2   1.2302073503973855E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6762507353632627     
 Born           1   2.8065381242333057E-002
 Born           2   1.4419566030076514E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6327941418940863     
 Born           1   2.5275806260166150E-002
 Born           2   1.2302073504337672E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3488072754333551     
 Born           1   2.5275806260165522E-002
 Born           2   1.2302073504603708E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6291200527864316     
 Born           1   2.8065381242333105E-002
 Born           2   1.4419566029963855E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6725566474943792     
 Born           1   2.5275806260081697E-002
 Born           2   1.2302073503238760E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3488072754353286     
 Born           1   2.5275806260167583E-002
 Born           2   1.2302073503686964E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3149413420752190     
 Born           1   2.5275806260080077E-002
 Born           2   1.2302073503790595E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6762507353633675     
 Born           1   2.8065381242333775E-002
 Born           2   1.4419566030132787E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   388.04713256290898     
 Born           1   6.6572644712918428E-003
 Born           2   6.5781140636754339E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   200.94950107137581     
 Born           1   2.8065381242328560E-002
 Born           2   1.4419566030289302E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6725566474943059     
 Born           1   2.5275806260080039E-002
 Born           2   1.2302073504086094E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3149413420766773     
 Born           1   2.5275806260165703E-002
 Born           2   1.2302073504546227E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3488072754344715     
 Born           1   2.5275806260078089E-002
 Born           2   1.2302073503973855E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6762507353632627     
 Born           1   2.8065381242333057E-002
 Born           2   1.4419566030076514E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6327941418940863     
 Born           1   2.5275806260166150E-002
 Born           2   1.2302073504337672E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3488072754333551     
 Born           1   2.5275806260165522E-002
 Born           2   1.2302073504603708E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6291200527864316     
 Born           1   2.8065381242333105E-002
 Born           2   1.4419566029963855E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6725566474943792     
 Born           1   2.5275806260081697E-002
 Born           2   1.2302073503238760E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3488072754353286     
 Born           1   2.5275806260167583E-002
 Born           2   1.2302073503686964E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3149413420752190     
 Born           1   2.5275806260080077E-002
 Born           2   1.2302073503790595E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6762507353633675     
 Born           1   2.8065381242333775E-002
 Born           2   1.4419566030132787E-004
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   199.06196619634662     
 Born           1   6.5733954489755045E-003
 Born           2   6.3611669950294073E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   203.29864524096453     
 Born           1   2.7257017632343131E-002
 Born           2   1.4302510380895727E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5694645543683894     
 Born           1   2.4481704493967037E-002
 Born           2   1.2191020124157766E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2256589412452392     
 Born           1   2.4481704494065015E-002
 Born           2   1.2191020124122378E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1425800360624141     
 Born           1   2.4481704493966132E-002
 Born           2   1.2191020124176798E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731155870656832     
 Born           1   2.7257017632344317E-002
 Born           2   1.4302510380629260E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4542260580028241     
 Born           1   2.4481704494066076E-002
 Born           2   1.2191020124050629E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1425800360613492     
 Born           1   2.4481704494063925E-002
 Born           2   1.2191020124591899E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4505648119058323     
 Born           1   2.7257017632345344E-002
 Born           2   1.4302510380690301E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5694645543684529     
 Born           1   2.4481704493967697E-002
 Born           2   1.2191020124003167E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1425800360632401     
 Born           1   2.4481704494065532E-002
 Born           2   1.2191020123886332E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2256589412437675     
 Born           1   2.4481704493967856E-002
 Born           2   1.2191020124340824E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731155870657858     
 Born           1   2.7257017632346590E-002
 Born           2   1.4302510380804112E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   383.96392255083720     
 Born           1   6.5733954489755045E-003
 Born           2   6.3611669950294073E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   203.29864524096453     
 Born           1   2.7257017632343131E-002
 Born           2   1.4302510380895727E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5694645543683894     
 Born           1   2.4481704493967037E-002
 Born           2   1.2191020124157766E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2256589412452392     
 Born           1   2.4481704494065015E-002
 Born           2   1.2191020124122378E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1425800360624141     
 Born           1   2.4481704493966132E-002
 Born           2   1.2191020124176798E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5731155870656832     
 Born           1   2.7257017632344317E-002
 Born           2   1.4302510380629260E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4542260580028241     
 Born           1   2.4481704494066076E-002
 Born           2   1.2191020124050629E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1425800360613492     
 Born           1   2.4481704494063925E-002
 Born           2   1.2191020124591899E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4505648119058323     
 Born           1   2.7257017632345344E-002
 Born           2   1.4302510380690301E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5694645543684529     
 Born           1   2.4481704493967697E-002
 Born           2   1.2191020124003167E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1425800360632401     
 Born           1   2.4481704494065532E-002
 Born           2   1.2191020123886332E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2256589412437675     
 Born           1   2.4481704493967856E-002
 Born           2   1.2191020124340824E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5731155870657858     
 Born           1   2.7257017632346590E-002
 Born           2   1.4302510380804112E-004
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   198.07067850421583     
 Born           1   6.3902387434258950E-003
 Born           2   5.9006998127141282E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   227.28381025559122     
 Born           1   2.8862270976408699E-002
 Born           2   1.5396503515673158E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6892545921733513     
 Born           1   2.5848432712598051E-002
 Born           2   1.3117227700828763E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3294406314603546     
 Born           1   2.5848432712693752E-002
 Born           2   1.3117227701044503E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3824648384131750     
 Born           1   2.5848432712598436E-002
 Born           2   1.3117227700767695E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6932103357627324     
 Born           1   2.8862270976412835E-002
 Born           2   1.5396503515433620E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6620722597953872     
 Born           1   2.5848432712695577E-002
 Born           2   1.3117227700894666E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3824648384120586     
 Born           1   2.5848432712695484E-002
 Born           2   1.3117227701260620E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6580659375935243     
 Born           1   2.8862270976416436E-002
 Born           2   1.5396503514939917E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6892545921734201     
 Born           1   2.5848432712595990E-002
 Born           2   1.3117227700704538E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3824648384140916     
 Born           1   2.5848432712698443E-002
 Born           2   1.3117227700042901E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3294406314587470     
 Born           1   2.5848432712597947E-002
 Born           2   1.3117227700876126E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6932103357628381     
 Born           1   2.8862270976407697E-002
 Born           2   1.5396503515398917E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   380.47906132700598     
 Born           1   6.3902387434258950E-003
 Born           2   5.9006998127141282E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   227.28381025559122     
 Born           1   2.8862270976408699E-002
 Born           2   1.5396503515673158E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6892545921733513     
 Born           1   2.5848432712598051E-002
 Born           2   1.3117227700828763E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3294406314603546     
 Born           1   2.5848432712693752E-002
 Born           2   1.3117227701044503E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3824648384131750     
 Born           1   2.5848432712598436E-002
 Born           2   1.3117227700767695E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6932103357627324     
 Born           1   2.8862270976412835E-002
 Born           2   1.5396503515433620E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6620722597953872     
 Born           1   2.5848432712695577E-002
 Born           2   1.3117227700894666E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3824648384120586     
 Born           1   2.5848432712695484E-002
 Born           2   1.3117227701260620E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6580659375935243     
 Born           1   2.8862270976416436E-002
 Born           2   1.5396503514939917E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6892545921734201     
 Born           1   2.5848432712595990E-002
 Born           2   1.3117227700704538E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3824648384140916     
 Born           1   2.5848432712698443E-002
 Born           2   1.3117227700042901E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3294406314587470     
 Born           1   2.5848432712597947E-002
 Born           2   1.3117227700876126E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6932103357628381     
 Born           1   2.8862270976407697E-002
 Born           2   1.5396503515398917E-004
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   222.72041755482400     
 Born           1   6.2226370572886864E-003
 Born           2   5.4583950154195874E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   252.91312752815034     
 Born           1   3.0592783493673205E-002
 Born           2   1.6555880252530587E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8201105266467215     
 Born           1   2.7326502784237986E-002
 Born           2   1.4099268810157327E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4428082480232542     
 Born           1   2.7326502784356426E-002
 Born           2   1.4099268810205862E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6445017921778744     
 Born           1   2.7326502784239478E-002
 Born           2   1.4099268810152324E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8243913357658794     
 Born           1   3.0592783493664337E-002
 Born           2   1.6555880253830689E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8891076939080103     
 Born           1   2.7326502784353401E-002
 Born           2   1.4099268810307427E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6445017921767597     
 Born           1   2.7326502784356010E-002
 Born           2   1.4099268810420108E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8847345288047208     
 Born           1   3.0592783493665107E-002
 Born           2   1.6555880253576913E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8201105266467943     
 Born           1   2.7326502784241553E-002
 Born           2   1.4099268810361762E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6445017921788372     
 Born           1   2.7326502784355187E-002
 Born           2   1.4099268810587718E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4428082480214988     
 Born           1   2.7326502784237483E-002
 Born           2   1.4099268810395231E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8243913357659873     
 Born           1   3.0592783493667893E-002
 Born           2   1.6555880254348065E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   377.41538444057079     
 Born           1   6.2226370572886864E-003
 Born           2   5.4583950154195874E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   252.91312752815034     
 Born           1   3.0592783493673205E-002
 Born           2   1.6555880252530587E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8201105266467215     
 Born           1   2.7326502784237986E-002
 Born           2   1.4099268810157327E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4428082480232542     
 Born           1   2.7326502784356426E-002
 Born           2   1.4099268810205862E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6445017921778744     
 Born           1   2.7326502784239478E-002
 Born           2   1.4099268810152324E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8243913357658794     
 Born           1   3.0592783493664337E-002
 Born           2   1.6555880253830689E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8891076939080103     
 Born           1   2.7326502784353401E-002
 Born           2   1.4099268810307427E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6445017921767597     
 Born           1   2.7326502784356010E-002
 Born           2   1.4099268810420108E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8847345288047208     
 Born           1   3.0592783493665107E-002
 Born           2   1.6555880253576913E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8201105266467943     
 Born           1   2.7326502784241553E-002
 Born           2   1.4099268810361762E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6445017921788372     
 Born           1   2.7326502784355187E-002
 Born           2   1.4099268810587718E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4428082480214988     
 Born           1   2.7326502784237483E-002
 Born           2   1.4099268810395231E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8243913357659873     
 Born           1   3.0592783493667893E-002
 Born           2   1.6555880254348065E-004
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   249.08366641826032     
 Born           1   6.0771138745936764E-003
 Born           2   5.0542782835653591E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   279.11898282477307     
 Born           1   3.2361776119298344E-002
 Born           2   1.7723706869812733E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9554827650838451     
 Born           1   2.8841727541615170E-002
 Born           2   1.5088873006589211E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5600874853970339     
 Born           1   2.8841727541738728E-002
 Born           2   1.5088873006888101E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9155751631073308     
 Born           1   2.8841727541614681E-002
 Born           2   1.5088873006716203E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9600924469255787     
 Born           1   3.2361776119293612E-002
 Born           2   1.7723706870109802E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1239683663630791     
 Born           1   2.8841727541737177E-002
 Born           2   1.5088873007081566E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9155751631061566     
 Born           1   2.8841727541738957E-002
 Born           2   1.5088873007154739E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1192253201906288     
 Born           1   3.2361776119292668E-002
 Born           2   1.7723706869764134E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9554827650839202     
 Born           1   2.8841727541621762E-002
 Born           2   1.5088873006153023E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9155751631084001     
 Born           1   2.8841727541744713E-002
 Born           2   1.5088873005985047E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5600874853951177     
 Born           1   2.8841727541623570E-002
 Born           2   1.5088873006081029E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9600924469256933     
 Born           1   3.2361776119290885E-002
 Born           2   1.7723706870363773E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   375.12844272151460     
 Born           1   6.0771138745936764E-003
 Born           2   5.0542782835653591E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   279.11898282477307     
 Born           1   3.2361776119298344E-002
 Born           2   1.7723706869812733E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9554827650838451     
 Born           1   2.8841727541615170E-002
 Born           2   1.5088873006589211E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5600874853970339     
 Born           1   2.8841727541738728E-002
 Born           2   1.5088873006888101E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9155751631073308     
 Born           1   2.8841727541614681E-002
 Born           2   1.5088873006716203E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9600924469255787     
 Born           1   3.2361776119293612E-002
 Born           2   1.7723706870109802E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1239683663630791     
 Born           1   2.8841727541737177E-002
 Born           2   1.5088873007081566E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9155751631061566     
 Born           1   2.8841727541738957E-002
 Born           2   1.5088873007154739E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1192253201906288     
 Born           1   3.2361776119292668E-002
 Born           2   1.7723706869764134E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9554827650839202     
 Born           1   2.8841727541621762E-002
 Born           2   1.5088873006153023E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9155751631084001     
 Born           1   2.8841727541744713E-002
 Born           2   1.5088873005985047E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5600874853951177     
 Born           1   2.8841727541623570E-002
 Born           2   1.5088873006081029E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9600924469256933     
 Born           1   3.2361776119290885E-002
 Born           2   1.7723706870363773E-004
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   276.09821617692785     
 Born           1   5.9601802866532452E-003
 Born           2   4.7132163728793732E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   304.04373649872747     
 Born           1   3.4017063247513288E-002
 Born           2   1.8803237395236794E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0834710552457891     
 Born           1   3.0262988747180194E-002
 Born           2   1.6003959136286938E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6709687520712677     
 Born           1   3.0262988747318940E-002
 Born           2   1.6003959135909025E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1718565151906457     
 Born           1   3.0262988747178719E-002
 Born           2   1.6003959136239710E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0883854879555077     
 Born           1   3.4017063247513288E-002
 Born           2   1.8803237395297241E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3460095951842126     
 Born           1   3.0262988747319995E-002
 Born           2   1.6003959136132791E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1718565151894751     
 Born           1   3.0262988747318260E-002
 Born           2   1.6003959136465194E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3409248753924592     
 Born           1   3.4017063247510554E-002
 Born           2   1.8803237395377098E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0834710552458691     
 Born           1   3.0262988747179007E-002
 Born           2   1.6003959136062958E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1718565151918190     
 Born           1   3.0262988747321327E-002
 Born           2   1.6003959136260047E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6709687520692689     
 Born           1   3.0262988747181377E-002
 Born           2   1.6003959135530248E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0883854879556241     
 Born           1   3.4017063247512143E-002
 Born           2   1.8803237395027852E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   373.19577803920703     
 Born           1   5.9601802866532452E-003
 Born           2   4.7132163728793732E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   304.04373649872747     
 Born           1   3.4017063247513288E-002
 Born           2   1.8803237395236794E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0834710552457891     
 Born           1   3.0262988747180194E-002
 Born           2   1.6003959136286938E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6709687520712677     
 Born           1   3.0262988747318940E-002
 Born           2   1.6003959135909025E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1718565151906457     
 Born           1   3.0262988747178719E-002
 Born           2   1.6003959136239710E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0883854879555077     
 Born           1   3.4017063247513288E-002
 Born           2   1.8803237395297241E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3460095951842126     
 Born           1   3.0262988747319995E-002
 Born           2   1.6003959136132791E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1718565151894751     
 Born           1   3.0262988747318260E-002
 Born           2   1.6003959136465194E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3409248753924592     
 Born           1   3.4017063247510554E-002
 Born           2   1.8803237395377098E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0834710552458691     
 Born           1   3.0262988747179007E-002
 Born           2   1.6003959136062958E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1718565151918190     
 Born           1   3.0262988747321327E-002
 Born           2   1.6003959136260047E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6709687520692689     
 Born           1   3.0262988747181377E-002
 Born           2   1.6003959135530248E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0883854879556241     
 Born           1   3.4017063247512143E-002
 Born           2   1.8803237395027852E-004
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   301.90673149068766     
 Born           1   5.8776671008452823E-003
 Born           2   4.4629319311761439E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   325.03724161410480     
 Born           1   3.5343083854762911E-002
 Born           2   1.9659737262179677E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1868918157722232     
 Born           1   3.1403782794413485E-002
 Born           2   1.6730172130137674E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7605655750475360     
 Born           1   3.1403782794566779E-002
 Born           2   1.6730172130139818E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3789400450701228     
 Born           1   3.1403782794413505E-002
 Born           2   1.6730172130168905E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1920482402584520     
 Born           1   3.5343083854762210E-002
 Born           2   1.9659737261686576E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5254235781612158     
 Born           1   3.1403782794570650E-002
 Born           2   1.6730172129696900E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3789400450689291     
 Born           1   3.1403782794564142E-002
 Born           2   1.6730172130581189E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5200683041758838     
 Born           1   3.5343083854766207E-002
 Born           2   1.9659737261759630E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1868918157723063     
 Born           1   3.1403782794423817E-002
 Born           2   1.6730172130128974E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3789400450713147     
 Born           1   3.1403782794559243E-002
 Born           2   1.6730172130833548E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7605655750454003     
 Born           1   3.1403782794421305E-002
 Born           2   1.6730172130144911E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1920482402585750     
 Born           1   3.5343083854758081E-002
 Born           2   1.9659737261908762E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   371.89805329314225     
 Born           1   5.8776671008452823E-003
 Born           2   4.4629319311761439E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   325.03724161410480     
 Born           1   3.5343083854762911E-002
 Born           2   1.9659737262179677E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1868918157722232     
 Born           1   3.1403782794413485E-002
 Born           2   1.6730172130137674E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7605655750475360     
 Born           1   3.1403782794566779E-002
 Born           2   1.6730172130139818E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3789400450701228     
 Born           1   3.1403782794413505E-002
 Born           2   1.6730172130168905E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1920482402584520     
 Born           1   3.5343083854762210E-002
 Born           2   1.9659737261686576E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5254235781612158     
 Born           1   3.1403782794570650E-002
 Born           2   1.6730172129696900E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3789400450689291     
 Born           1   3.1403782794564142E-002
 Born           2   1.6730172130581189E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5200683041758838     
 Born           1   3.5343083854766207E-002
 Born           2   1.9659737261759630E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1868918157723063     
 Born           1   3.1403782794423817E-002
 Born           2   1.6730172130128974E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3789400450713147     
 Born           1   3.1403782794559243E-002
 Born           2   1.6730172130833548E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7605655750454003     
 Born           1   3.1403782794421305E-002
 Born           2   1.6730172130144911E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1920482402585750     
 Born           1   3.5343083854758081E-002
 Born           2   1.9659737261908762E-004
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   323.84771332111774     
 Born           1   5.8339847415313749E-003
 Born           2   4.3289443889896096E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   339.13056270584070     
 Born           1   3.6104256890270220E-002
 Born           2   2.0147488505662428E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2467357816029021     
 Born           1   3.2059749200839337E-002
 Born           2   1.7143804948341421E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8124100296263017     
 Born           1   3.2059749200989140E-002
 Born           2   1.7143804947477085E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4987656782963699     
 Born           1   3.2059749200840371E-002
 Born           2   1.7143804948333078E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2520298979672724     
 Born           1   3.6104256890271968E-002
 Born           2   2.0147488506912356E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6292373152395472     
 Born           1   3.2059749200989675E-002
 Born           2   1.7143804947747357E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4987656782951628     
 Born           1   3.2059749200995406E-002
 Born           2   1.7143804947333607E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6237285098993040     
 Born           1   3.6104256890269415E-002
 Born           2   2.0147488506422985E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2467357816029843     
 Born           1   3.2059749200846081E-002
 Born           2   1.7143804947749479E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4987656782976257     
 Born           1   3.2059749200987683E-002
 Born           2   1.7143804946980872E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8124100296241328     
 Born           1   3.2059749200844034E-002
 Born           2   1.7143804947729414E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2520298979673972     
 Born           1   3.6104256890273294E-002
 Born           2   2.0147488506152747E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   371.40123016809133     
 Born           1   5.8339847415313749E-003
 Born           2   4.3289443889896096E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   339.13056270584070     
 Born           1   3.6104256890270220E-002
 Born           2   2.0147488505662428E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.2467357816029021     
 Born           1   3.2059749200839337E-002
 Born           2   1.7143804948341421E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8124100296263017     
 Born           1   3.2059749200989140E-002
 Born           2   1.7143804947477085E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.4987656782963699     
 Born           1   3.2059749200840371E-002
 Born           2   1.7143804948333078E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.2520298979672724     
 Born           1   3.6104256890271968E-002
 Born           2   2.0147488506912356E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6292373152395472     
 Born           1   3.2059749200989675E-002
 Born           2   1.7143804947747357E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.4987656782951628     
 Born           1   3.2059749200995406E-002
 Born           2   1.7143804947333607E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6237285098993040     
 Born           1   3.6104256890269415E-002
 Born           2   2.0147488506422985E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.2467357816029843     
 Born           1   3.2059749200846081E-002
 Born           2   1.7143804947749479E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.4987656782976257     
 Born           1   3.2059749200987683E-002
 Born           2   1.7143804946980872E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8124100296241328     
 Born           1   3.2059749200844034E-002
 Born           2   1.7143804947729414E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.2520298979673972     
 Born           1   3.6104256890273294E-002
 Born           2   2.0147488506152747E-004
 end RHOVAL
10.11.2023 12:23:32:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:23:32:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.88815154
          p =  0.94148338
          d =  9.98973117
          ns   9.98973117
          -------------------
          TOT 11.81551558
   ==========================
      2   s =  0.71220821
          p =  0.70350205
          d =  9.55385603
          ns   9.55385603
          -------------------
          TOT 10.96474905
   ==========================
      3   s =  0.71221255
          p =  0.70350086
          d =  9.55385983
          ns   9.55385983
          -------------------
          TOT 10.96475582
   ==========================
      4   s =  0.71221255
          p =  0.70350086
          d =  9.55385983
          ns   9.55385983
          -------------------
          TOT 10.96475582
   ==========================
      5   s =  0.71221255
          p =  0.70350086
          d =  9.55385983
          ns   9.55385983
          -------------------
          TOT 10.96475582
   ==========================
      6   s =  0.71220821
          p =  0.70350205
          d =  9.55385603
          ns   9.55385603
          -------------------
          TOT 10.96474905
   ==========================
      7   s =  0.71221255
          p =  0.70350086
          d =  9.55385983
          ns   9.55385983
          -------------------
          TOT 10.96475582
   ==========================
      8   s =  0.71221255
          p =  0.70350086
          d =  9.55385983
          ns   9.55385983
          -------------------
          TOT 10.96475582
   ==========================
      9   s =  0.71220821
          p =  0.70350205
          d =  9.55385603
          ns   9.55385603
          -------------------
          TOT 10.96474905
   ==========================
     10   s =  0.71221255
          p =  0.70350086
          d =  9.55385983
          ns   9.55385983
          -------------------
          TOT 10.96475582
   ==========================
     11   s =  0.71221255
          p =  0.70350086
          d =  9.55385983
          ns   9.55385983
          -------------------
          TOT 10.96475582
   ==========================
     12   s =  0.71221255
          p =  0.70350086
          d =  9.55385983
          ns   9.55385983
          -------------------
          TOT 10.96475582
   ==========================
     13   s =  0.71220821
          p =  0.70350205
          d =  9.55385603
          ns   9.55385603
          -------------------
          TOT 10.96474905

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

10.11.2023 12:23:32:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:23:32:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   30.000000         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 12:23:32:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:32:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.815516
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.184484

  Atom    2 charge in wigner seitz cell =   28.964749
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.035251

  Atom    3 charge in wigner seitz cell =   28.964756
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.035244

  Atom    4 charge in wigner seitz cell =   28.964756
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.035244

  Atom    5 charge in wigner seitz cell =   28.964756
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.035244

  Atom    6 charge in wigner seitz cell =   28.964749
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.035251

  Atom    7 charge in wigner seitz cell =   28.964756
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.035244

  Atom    8 charge in wigner seitz cell =   28.964756
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.035244

  Atom    9 charge in wigner seitz cell =   28.964749
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.035251

  Atom   10 charge in wigner seitz cell =   28.964756
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.035244

  Atom   11 charge in wigner seitz cell =   28.964756
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.035244

  Atom   12 charge in wigner seitz cell =   28.964756
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.035244

  Atom   13 charge in wigner seitz cell =   28.964749
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.035251

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:23:32:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:32:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:32:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:32:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:23:32:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:32:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:32:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:32:  >>>>>>>>>>>>>>>>>>>>> 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 12:23:33:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:33:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:33:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:33:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:33:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:33:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  2.1361D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  6.1119D-02
      rms-error for atom  2 :v+ + v- =  2.0893D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  5.7745D-02
      rms-error for atom  3 :v+ + v- =  2.0894D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  5.7747D-02
      rms-error for atom  4 :v+ + v- =  2.0894D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  5.7747D-02
      rms-error for atom  5 :v+ + v- =  2.0894D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  5.7747D-02
      rms-error for atom  6 :v+ + v- =  2.0893D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  5.7745D-02
      rms-error for atom  7 :v+ + v- =  2.0894D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  5.7747D-02
      rms-error for atom  8 :v+ + v- =  2.0894D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  5.7747D-02
      rms-error for atom  9 :v+ + v- =  2.0893D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  5.7745D-02
      rms-error for atom 10 :v+ + v- =  2.0894D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  5.7747D-02
      rms-error for atom 11 :v+ + v- =  2.0894D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  5.7747D-02
      rms-error for atom 12 :v+ + v- =  2.0894D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  5.7747D-02
      rms-error for atom 13 :v+ + v- =  2.0893D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  5.7745D-02
      ITERATION   1 average rms-error : v+ + v- =  6.1673D-02
10.11.2023 12:23:33:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:33:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   3.4255632552640896E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   1.0681725553180069E-015
 cutting pot. ispin           1 iatom           1 ilm           4 rms   4.6484437915108368E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   9.6855655158004714E-017
 cutting pot. ispin           1 iatom           1 ilm           6 rms   2.0174994923960310E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   1.6886754664915186E-007
 cutting pot. ispin           1 iatom           1 ilm           8 rms   1.4916244065458884E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   8.5004089036913616E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   7.5857821516478064E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.8990287321392920E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   7.5663186290042258E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   1.1072675454353263E-016
 cutting pot. ispin           1 iatom           1 ilm          14 rms   2.9198147751971294E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   4.5604977411334544E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   4.1434408488152922E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   2.5173678720096319E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.8203039869501042E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   4.4854885883516904E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   8.1467920932430367E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   8.6812820423464044E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   5.6141384871342084E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   1.5550622199969910E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   1.3293396246047132E-017
 cutting pot. ispin           1 iatom           2 ilm           6 rms   4.1434565330537224E-017
 cutting pot. ispin           1 iatom           2 ilm           8 rms   8.9142435461020751E-017
 cutting pot. ispin           1 iatom           2 ilm           9 rms   1.2921499091063889E-016
 cutting pot. ispin           1 iatom           2 ilm          10 rms   7.6270769230488307E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   1.3429273730923960E-017
 cutting pot. ispin           1 iatom           2 ilm          12 rms   6.1831576562818968E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   5.8373908458267395E-018
 cutting pot. ispin           1 iatom           2 ilm          14 rms   6.1831576562864580E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.0736487213112496E-017
 cutting pot. ispin           1 iatom           2 ilm          16 rms   7.6270769230341636E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   1.6971363527132361E-015
 cutting pot. ispin           1 iatom           2 ilm          18 rms   6.8581150265624621E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   3.3081692846377814E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   5.2138082788219878E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   1.0719902499780323E-017
 cutting pot. ispin           1 iatom           2 ilm          23 rms   5.6081680469670351E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.3084869114749718E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   2.4136631950755115E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   5.1639090280398060E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   8.0625888051487535E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   5.4156398255302517E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   9.3805192534481246E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   2.8769185730973783E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   2.9431052211031178E-017
 cutting pot. ispin           1 iatom           3 ilm          12 rms   3.5262486914984833E-017
 cutting pot. ispin           1 iatom           3 ilm          13 rms   8.3378583365310475E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   6.8927009925014160E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   5.1836930398145326E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   6.9922369324341874E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   6.2363765897058557E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   1.9009326235910649E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   9.3499174697431966E-018
 cutting pot. ispin           1 iatom           3 ilm          20 rms   5.5576601447307899E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   1.1696791639492122E-004
 cutting pot. ispin           1 iatom           3 ilm          23 rms   2.7778356624010128E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   3.0945367469186391E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   3.5990710970663411E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   1.1532008159802369E-016
 cutting pot. ispin           1 iatom           4 ilm           7 rms   5.4156398255238299E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   1.7204502350843064E-016
 cutting pot. ispin           1 iatom           4 ilm           9 rms   9.3805192534460635E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   6.9922369324339412E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   4.4251633742116261E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   6.8927009925028721E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   8.3378583365291848E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   3.4043379711708473E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   5.1836930398043650E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   3.5845825668880042E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   8.2679207013496345E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   3.0945367469267977E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   1.0413994518593863E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   1.1696791640439808E-004
 cutting pot. ispin           1 iatom           4 ilm          22 rms   1.3529728116650478E-017
 cutting pot. ispin           1 iatom           4 ilm          23 rms   2.7778356624004344E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   2.2774643533403790E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   2.8241789869281064E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   2.7770237160537432E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.4210763985702716E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   5.4156398255331617E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   9.3805192534468572E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   5.1684708829060163E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   2.9695557660136304E-017
 cutting pot. ispin           1 iatom           5 ilm          12 rms   7.1585302581864574E-017
 cutting pot. ispin           1 iatom           5 ilm          13 rms   8.3378583365314909E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   6.8927009925017553E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   5.1836930398142995E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   6.9922369324333991E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   6.9448325987634245E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   2.1781715269899291E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   2.8390433731032831E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   7.5490111814359572E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   1.1696791639492700E-004
 cutting pot. ispin           1 iatom           5 ilm          23 rms   2.7778356624008627E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   3.0945367469186087E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   7.9783463717010640E-016
 cutting pot. ispin           1 iatom           6 ilm           6 rms   1.0868145732657140E-016
 cutting pot. ispin           1 iatom           6 ilm           8 rms   2.4013328831954199E-016
 cutting pot. ispin           1 iatom           6 ilm           9 rms   9.8186337713786241E-017
 cutting pot. ispin           1 iatom           6 ilm          10 rms   7.6270769230486876E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   1.6025114029857823E-017
 cutting pot. ispin           1 iatom           6 ilm          12 rms   6.1831576562822665E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   9.6288113962489437E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   6.1831576562864634E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   4.9040357086704766E-017
 cutting pot. ispin           1 iatom           6 ilm          16 rms   7.6270769230339706E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   1.6890822298315607E-015
 cutting pot. ispin           1 iatom           6 ilm          18 rms   1.7731269823878914E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   3.3081692846377336E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   4.4584484755344053E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   9.4638039164370567E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   5.8464409523530527E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   2.3520508853038816E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   1.1941508429383269E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   4.8271846881686564E-017
 cutting pot. ispin           1 iatom           7 ilm           7 rms   5.4156398255243796E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   1.8600886690963659E-016
 cutting pot. ispin           1 iatom           7 ilm           9 rms   9.3805192534444036E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   6.9922369324329145E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   1.3523070809824484E-017
 cutting pot. ispin           1 iatom           7 ilm          12 rms   6.8927009925030683E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   8.3378583365295187E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   5.1581106961244834E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   5.1836930398043552E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   1.6443945366811105E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   5.8906755152739173E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   3.0945367469267798E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   9.0527176000280862E-018
 cutting pot. ispin           1 iatom           7 ilm          20 rms   1.1696791640440461E-004
 cutting pot. ispin           1 iatom           7 ilm          22 rms   9.9978709200227424E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   2.7778356624002826E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   2.3163725573166835E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   5.9682574203072682E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   8.9747693257559558E-017
 cutting pot. ispin           1 iatom           8 ilm           7 rms   5.4156398255229181E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   6.4791172318924572E-017
 cutting pot. ispin           1 iatom           8 ilm           9 rms   9.3805192534448731E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   6.9922369324334989E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   2.8389543433651234E-017
 cutting pot. ispin           1 iatom           8 ilm          12 rms   6.8927009925029154E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   8.3378583365290623E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   3.6952124268055811E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   5.1836930398037957E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   4.5091440475780688E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   2.2563981832722038E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   3.0945367469267999E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   1.1143834068593030E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   1.1696791640439582E-004
 cutting pot. ispin           1 iatom           8 ilm          22 rms   7.0325954527129800E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   2.7778356624001921E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   1.6060413319622255E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   4.3821160098703512E-016
 cutting pot. ispin           1 iatom           9 ilm           6 rms   1.8576659758831192E-016
 cutting pot. ispin           1 iatom           9 ilm           8 rms   6.9032759935633652E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   2.2295211282040657E-016
 cutting pot. ispin           1 iatom           9 ilm          10 rms   7.6270769230487006E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   2.3559636945120430E-017
 cutting pot. ispin           1 iatom           9 ilm          12 rms   6.1831576562824020E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   4.8046041100848014E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   6.1831576562861859E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   2.9288143500835983E-017
 cutting pot. ispin           1 iatom           9 ilm          16 rms   7.6270769230338015E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   1.6932088631544263E-015
 cutting pot. ispin           1 iatom           9 ilm          18 rms   1.8568568980267726E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   3.3081692846377467E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   1.0773273335554537E-017
 cutting pot. ispin           1 iatom           9 ilm          22 rms   3.2175869640058191E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   7.5577519662515890E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.5638829003617168E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   2.7959920066732036E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   9.6223086634841072E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   5.6913753217958715E-017
 cutting pot. ispin           1 iatom          10 ilm           7 rms   5.4156398255306387E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   9.3805192534462836E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   1.9334062231300334E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   5.1801189669653555E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   1.9125967570364465E-017
 cutting pot. ispin           1 iatom          10 ilm          13 rms   8.3378583365314410E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   6.8927009925013694E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   5.1836930398137314E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   6.9922369324337439E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   2.4361231535091590E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   8.0953887223315171E-018
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.0678900885679056E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   3.7535147610328124E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   1.1696791639492619E-004
 cutting pot. ispin           1 iatom          10 ilm          23 rms   2.7778356624008307E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   3.0945367469187199E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   1.7673665851368247E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   8.1183370986744609E-017
 cutting pot. ispin           1 iatom          11 ilm           7 rms   5.4156398255242745E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   6.4140018917811301E-017
 cutting pot. ispin           1 iatom          11 ilm           9 rms   9.3805192534448915E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   6.9922369324332560E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   1.8847080957623681E-017
 cutting pot. ispin           1 iatom          11 ilm          12 rms   6.8927009925028363E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   8.3378583365298754E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   1.3736663615741451E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   5.1836930398036309E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   1.1963510105218352E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   3.4275560147598422E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   3.0945367469267164E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   1.6367051690934033E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   1.1696791640439872E-004
 cutting pot. ispin           1 iatom          11 ilm          22 rms   5.3159626209472826E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   2.7778356624001444E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   1.6160510977007277E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   3.3754364387011639E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   7.2175366735433747E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   1.7881794036255548E-017
 cutting pot. ispin           1 iatom          12 ilm           7 rms   5.4156398255331823E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   9.3805192534462988E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   4.1284098625963361E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   3.4871139947191069E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   5.4986592205045534E-017
 cutting pot. ispin           1 iatom          12 ilm          13 rms   8.3378583365317338E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   6.8927009925016122E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   5.1836930398138810E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   6.9922369324333926E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   3.2027067819719779E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   8.1731906898790770E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   1.5665468361132446E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   2.6280324336601364E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   1.1696791639492951E-004
 cutting pot. ispin           1 iatom          12 ilm          23 rms   2.7778356624007781E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   3.0945367469186608E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   1.2535942586850260E-015
 cutting pot. ispin           1 iatom          13 ilm           6 rms   1.7892553746671507E-016
 cutting pot. ispin           1 iatom          13 ilm           8 rms   2.5188792556536134E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms   2.3289625076430843E-016
 cutting pot. ispin           1 iatom          13 ilm          10 rms   7.6270769230487472E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   3.0303485421044772E-017
 cutting pot. ispin           1 iatom          13 ilm          12 rms   6.1831576562821017E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   1.4733858466248485E-016
 cutting pot. ispin           1 iatom          13 ilm          14 rms   6.1831576562858400E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   4.4790280622362587E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   7.6270769230339435E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   1.6852682672036263E-015
 cutting pot. ispin           1 iatom          13 ilm          18 rms   1.8378516239714602E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   3.3081692846377364E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   6.9868225018952085E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   9.4510615413888139E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   6.8644153505201642E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   2.3226042584233986E-017
10.11.2023 12:23:33:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:33:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:33:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:33:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1584.58611323 p =  -472.90604771

       valence  contribution :  s =    -0.42114914 p =    -0.27812282
                                d =    -5.53851399
                                ns      0.00155694
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -2063.72838995
                                   band energy per atom :   -6.2362290121

     coulomb  contribution :   0   1545.97189080  1      0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00005581
     --------------------------------------------------------------------
     tot. coulomb contribution :   1545.97194661

     ex.-cor. contribution :   0   -138.01951291  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00204823
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -138.01746468

     eff. pot. contribution     :  -2935.89694501
     total double counting contribution                 :  -1527.94246308

   Total contribution of atom  1 = -3591.67085303
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.22608780 p =  -429.72309874

       valence  contribution :  s =    -0.28298573 p =    -0.19696329
                                d =    -1.88813840
                                ns      0.00175825
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.31551570
                                   band energy per atom :   -2.3663291680

     coulomb  contribution :   0   1424.56417831  1     -0.00034327
                               2      0.00000507  3      0.00000906
                               4      0.00009318
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.56394235

     ex.-cor. contribution :   0   -130.16917470  1     -0.00009246
                               2     -0.00000852  3      0.00000043
                               4      0.00236308
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.16691217

     eff. pot. contribution     :  -2702.55886734
     total double counting contribution                 :  -1408.16183716

   Total contribution of atom  2 = -3309.47735286
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.22609564 p =  -429.72310868

       valence  contribution :  s =    -0.28298770 p =    -0.19696005
                                d =    -1.88813095
                                ns      0.00175829
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.31552473
                                   band energy per atom :   -2.3663204039

     coulomb  contribution :   0   1424.56471884  1     -0.00034330
                               2      0.00000506  3      0.00000906
                               4      0.00009319
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.56448285

     ex.-cor. contribution :   0   -130.16919976  1     -0.00009247
                               2     -0.00000852  3      0.00000043
                               4      0.00236318
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.16693715

     eff. pot. contribution     :  -2702.55938244
     total double counting contribution                 :  -1408.16183674

   Total contribution of atom  3 = -3309.47736147
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.22609564 p =  -429.72310868

       valence  contribution :  s =    -0.28298770 p =    -0.19696005
                                d =    -1.88813095
                                ns      0.00175829
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.31552473
                                   band energy per atom :   -2.3663204039

     coulomb  contribution :   0   1424.56471884  1     -0.00034330
                               2      0.00000506  3      0.00000906
                               4      0.00009319
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.56448285

     ex.-cor. contribution :   0   -130.16919976  1     -0.00009247
                               2     -0.00000852  3      0.00000043
                               4      0.00236318
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.16693715

     eff. pot. contribution     :  -2702.55938244
     total double counting contribution                 :  -1408.16183674

   Total contribution of atom  4 = -3309.47736147
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.22609564 p =  -429.72310868

       valence  contribution :  s =    -0.28298770 p =    -0.19696005
                                d =    -1.88813095
                                ns      0.00175829
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.31552473
                                   band energy per atom :   -2.3663204039

     coulomb  contribution :   0   1424.56471884  1     -0.00034330
                               2      0.00000506  3      0.00000906
                               4      0.00009319
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.56448285

     ex.-cor. contribution :   0   -130.16919976  1     -0.00009247
                               2     -0.00000852  3      0.00000043
                               4      0.00236318
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.16693715

     eff. pot. contribution     :  -2702.55938244
     total double counting contribution                 :  -1408.16183674

   Total contribution of atom  5 = -3309.47736147
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.22608780 p =  -429.72309874

       valence  contribution :  s =    -0.28298573 p =    -0.19696329
                                d =    -1.88813840
                                ns      0.00175825
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.31551570
                                   band energy per atom :   -2.3663291680

     coulomb  contribution :   0   1424.56417831  1     -0.00034327
                               2      0.00000507  3      0.00000906
                               4      0.00009318
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.56394235

     ex.-cor. contribution :   0   -130.16917470  1     -0.00009246
                               2     -0.00000852  3      0.00000043
                               4      0.00236308
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.16691217

     eff. pot. contribution     :  -2702.55886734
     total double counting contribution                 :  -1408.16183716

   Total contribution of atom  6 = -3309.47735286
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.22609564 p =  -429.72310868

       valence  contribution :  s =    -0.28298770 p =    -0.19696005
                                d =    -1.88813095
                                ns      0.00175829
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.31552473
                                   band energy per atom :   -2.3663204039

     coulomb  contribution :   0   1424.56471884  1     -0.00034330
                               2      0.00000506  3      0.00000906
                               4      0.00009319
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.56448285

     ex.-cor. contribution :   0   -130.16919976  1     -0.00009247
                               2     -0.00000852  3      0.00000043
                               4      0.00236318
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.16693715

     eff. pot. contribution     :  -2702.55938244
     total double counting contribution                 :  -1408.16183674

   Total contribution of atom  7 = -3309.47736147
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.22609564 p =  -429.72310868

       valence  contribution :  s =    -0.28298770 p =    -0.19696005
                                d =    -1.88813095
                                ns      0.00175829
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.31552473
                                   band energy per atom :   -2.3663204039

     coulomb  contribution :   0   1424.56471884  1     -0.00034330
                               2      0.00000506  3      0.00000906
                               4      0.00009319
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.56448285

     ex.-cor. contribution :   0   -130.16919976  1     -0.00009247
                               2     -0.00000852  3      0.00000043
                               4      0.00236318
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.16693715

     eff. pot. contribution     :  -2702.55938244
     total double counting contribution                 :  -1408.16183674

   Total contribution of atom  8 = -3309.47736147
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.22608780 p =  -429.72309874

       valence  contribution :  s =    -0.28298573 p =    -0.19696329
                                d =    -1.88813840
                                ns      0.00175825
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.31551570
                                   band energy per atom :   -2.3663291680

     coulomb  contribution :   0   1424.56417831  1     -0.00034327
                               2      0.00000507  3      0.00000906
                               4      0.00009318
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.56394235

     ex.-cor. contribution :   0   -130.16917470  1     -0.00009246
                               2     -0.00000852  3      0.00000043
                               4      0.00236308
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.16691217

     eff. pot. contribution     :  -2702.55886734
     total double counting contribution                 :  -1408.16183716

   Total contribution of atom  9 = -3309.47735286
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.22609564 p =  -429.72310868

       valence  contribution :  s =    -0.28298770 p =    -0.19696005
                                d =    -1.88813095
                                ns      0.00175829
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.31552473
                                   band energy per atom :   -2.3663204039

     coulomb  contribution :   0   1424.56471884  1     -0.00034330
                               2      0.00000506  3      0.00000906
                               4      0.00009319
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.56448285

     ex.-cor. contribution :   0   -130.16919976  1     -0.00009247
                               2     -0.00000852  3      0.00000043
                               4      0.00236318
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.16693715

     eff. pot. contribution     :  -2702.55938244
     total double counting contribution                 :  -1408.16183674

   Total contribution of atom 10 = -3309.47736147
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.22609564 p =  -429.72310868

       valence  contribution :  s =    -0.28298770 p =    -0.19696005
                                d =    -1.88813095
                                ns      0.00175829
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.31552473
                                   band energy per atom :   -2.3663204039

     coulomb  contribution :   0   1424.56471884  1     -0.00034330
                               2      0.00000506  3      0.00000906
                               4      0.00009319
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.56448285

     ex.-cor. contribution :   0   -130.16919976  1     -0.00009247
                               2     -0.00000852  3      0.00000043
                               4      0.00236318
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.16693715

     eff. pot. contribution     :  -2702.55938244
     total double counting contribution                 :  -1408.16183674

   Total contribution of atom 11 = -3309.47736147
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.22609564 p =  -429.72310868

       valence  contribution :  s =    -0.28298770 p =    -0.19696005
                                d =    -1.88813095
                                ns      0.00175829
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.31552473
                                   band energy per atom :   -2.3663204039

     coulomb  contribution :   0   1424.56471884  1     -0.00034330
                               2      0.00000506  3      0.00000906
                               4      0.00009319
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.56448285

     ex.-cor. contribution :   0   -130.16919976  1     -0.00009247
                               2     -0.00000852  3      0.00000043
                               4      0.00236318
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.16693715

     eff. pot. contribution     :  -2702.55938244
     total double counting contribution                 :  -1408.16183674

   Total contribution of atom 12 = -3309.47736147
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.22608780 p =  -429.72309874

       valence  contribution :  s =    -0.28298573 p =    -0.19696329
                                d =    -1.88813840
                                ns      0.00175825
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.31551570
                                   band energy per atom :   -2.3663291680

     coulomb  contribution :   0   1424.56417831  1     -0.00034327
                               2      0.00000507  3      0.00000906
                               4      0.00009318
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.56394235

     ex.-cor. contribution :   0   -130.16917470  1     -0.00009246
                               2     -0.00000852  3      0.00000043
                               4      0.00236308
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.16691217

     eff. pot. contribution     :  -2702.55886734
     total double counting contribution                 :  -1408.16183716

   Total contribution of atom 13 = -3309.47735286
                                   sum of band energies :  -34.6321089155
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43305.39915627
                                eV  :  -589204.59984034
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:23:33:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            2
10.11.2023 12:23:33:  >>>>>>>>>>>>>>>>>>>>>  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   1195.6041630158834     
 Born           1   2.6790932021112313E-002
 Born           2   4.2818744476778506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   135.67309781448623     
 Born           1   4.4098536398735962E-002
 Born           2   1.4610276603533150E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1055587482286890     
 Born           1   4.1589561332789599E-002
 Born           2   1.2924267041521033E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1039334811269299     
 Born           1   4.1589561332857704E-002
 Born           2   1.2924267039062282E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.208394638133081     
 Born           1   4.1589561332780120E-002
 Born           2   1.2924267041284235E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1050917689004685     
 Born           1   4.4098536398735837E-002
 Born           2   1.4610276604626711E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.206225675993148     
 Born           1   4.1589561332857773E-002
 Born           2   1.2924267038677499E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.208394638131198     
 Born           1   4.1589561332859327E-002
 Born           2   1.2924267039443303E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.206301500550980     
 Born           1   4.4098536398743497E-002
 Born           2   1.4610276606417621E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1055587482288507     
 Born           1   4.1589561332796135E-002
 Born           2   1.2924267040470268E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.208394638132436     
 Born           1   4.1589561332873226E-002
 Born           2   1.2924267040005855E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1039334811262371     
 Born           1   4.1589561332791777E-002
 Born           2   1.2924267041195504E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1050917689005173     
 Born           1   4.4098536398732686E-002
 Born           2   1.4610276605068735E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1246.2105523350292     
 Born           1   2.6790932021112313E-002
 Born           2   4.2818744476778506E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   135.67309781448623     
 Born           1   4.4098536398735962E-002
 Born           2   1.4610276603533150E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.1055587482286890     
 Born           1   4.1589561332789599E-002
 Born           2   1.2924267041521033E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1039334811269299     
 Born           1   4.1589561332857704E-002
 Born           2   1.2924267039062282E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.208394638133081     
 Born           1   4.1589561332780120E-002
 Born           2   1.2924267041284235E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.1050917689004685     
 Born           1   4.4098536398735837E-002
 Born           2   1.4610276604626711E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.206225675993148     
 Born           1   4.1589561332857773E-002
 Born           2   1.2924267038677499E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.208394638131198     
 Born           1   4.1589561332859327E-002
 Born           2   1.2924267039443303E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.206301500550980     
 Born           1   4.4098536398743497E-002
 Born           2   1.4610276606417621E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.1055587482288507     
 Born           1   4.1589561332796135E-002
 Born           2   1.2924267040470268E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.208394638132436     
 Born           1   4.1589561332873226E-002
 Born           2   1.2924267040005855E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1039334811262371     
 Born           1   4.1589561332791777E-002
 Born           2   1.2924267041195504E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.1050917689005173     
 Born           1   4.4098536398732686E-002
 Born           2   1.4610276605068735E-004
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   114.43299563509484     
 Born           1   2.6016973285922982E-002
 Born           2   4.1320463428650995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   128.13826761014485     
 Born           1   4.3713777711692325E-002
 Born           2   1.4457047523378262E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0930567332982619     
 Born           1   4.1231402247650872E-002
 Born           2   1.2788882955486341E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0914354805590571     
 Born           1   4.1231402247683790E-002
 Born           2   1.2788882958867631E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.183399045146942     
 Born           1   4.1231402247649485E-002
 Born           2   1.2788882955752117E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0925906396259633     
 Born           1   4.3713777711699854E-002
 Born           2   1.4457047524460249E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.181235220898156     
 Born           1   4.1231402247686469E-002
 Born           2   1.2788882958709519E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.183399045145070     
 Born           1   4.1231402247702442E-002
 Born           2   1.2788882958284439E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.181310810387105     
 Born           1   4.3713777711711678E-002
 Born           2   1.4457047523554629E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0930567332984138     
 Born           1   4.1231402247613291E-002
 Born           2   1.2788882958192355E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.183399045146306     
 Born           1   4.1231402247677885E-002
 Born           2   1.2788882959265514E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0914354805583653     
 Born           1   4.1231402247638632E-002
 Born           2   1.2788882956789329E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0925906396260050     
 Born           1   4.3713777711685428E-002
 Born           2   1.4457047523721672E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1222.8151669352046     
 Born           1   2.6016973285922982E-002
 Born           2   4.1320463428650995E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   128.13826761014485     
 Born           1   4.3713777711692325E-002
 Born           2   1.4457047523378262E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.0930567332982619     
 Born           1   4.1231402247650872E-002
 Born           2   1.2788882955486341E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0914354805590571     
 Born           1   4.1231402247683790E-002
 Born           2   1.2788882958867631E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.183399045146942     
 Born           1   4.1231402247649485E-002
 Born           2   1.2788882955752117E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.0925906396259633     
 Born           1   4.3713777711699854E-002
 Born           2   1.4457047524460249E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.181235220898156     
 Born           1   4.1231402247686469E-002
 Born           2   1.2788882958709519E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.183399045145070     
 Born           1   4.1231402247702442E-002
 Born           2   1.2788882958284439E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.181310810387105     
 Born           1   4.3713777711711678E-002
 Born           2   1.4457047523554629E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.0930567332984138     
 Born           1   4.1231402247613291E-002
 Born           2   1.2788882958192355E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.183399045146306     
 Born           1   4.1231402247677885E-002
 Born           2   1.2788882959265514E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0914354805583653     
 Born           1   4.1231402247638632E-002
 Born           2   1.2788882956789329E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.0925906396260050     
 Born           1   4.3713777711685428E-002
 Born           2   1.4457047523721672E-004
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   87.362215309164682     
 Born           1   2.4630224244264465E-002
 Born           2   3.8654611631950192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   114.05301818025633     
 Born           1   4.2923868484960721E-002
 Born           2   1.4143370740985473E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0679980105931577     
 Born           1   4.0497709588535873E-002
 Born           2   1.2512792094372102E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0663848123853379     
 Born           1   4.0497709588625662E-002
 Born           2   1.2512792093705456E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.133297657297518     
 Born           1   4.0497709588529010E-002
 Born           2   1.2512792094332087E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0675336818825594     
 Born           1   4.2923868484962643E-002
 Born           2   1.4143370740537524E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.131144106353894     
 Born           1   4.0497709588645181E-002
 Born           2   1.2512792091620665E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.133297657295660     
 Born           1   4.0497709588633940E-002
 Born           2   1.2512792093161574E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.131219247418361     
 Born           1   4.2923868484967757E-002
 Born           2   1.4143370740043104E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0679980105933184     
 Born           1   4.0497709588557494E-002
 Born           2   1.2512792090469879E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.133297657296893     
 Born           1   4.0497709588620735E-002
 Born           2   1.2512792092179021E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0663848123846424     
 Born           1   4.0497709588544567E-002
 Born           2   1.2512792093012477E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0675336818826144     
 Born           1   4.2923868484978450E-002
 Born           2   1.4143370740033777E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1180.8725184124976     
 Born           1   2.4630224244264465E-002
 Born           2   3.8654611631950192E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   114.05301818025633     
 Born           1   4.2923868484960721E-002
 Born           2   1.4143370740985473E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.0679980105931577     
 Born           1   4.0497709588535873E-002
 Born           2   1.2512792094372102E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0663848123853379     
 Born           1   4.0497709588625662E-002
 Born           2   1.2512792093705456E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.133297657297518     
 Born           1   4.0497709588529010E-002
 Born           2   1.2512792094332087E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.0675336818825594     
 Born           1   4.2923868484962643E-002
 Born           2   1.4143370740537524E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.131144106353894     
 Born           1   4.0497709588645181E-002
 Born           2   1.2512792091620665E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.133297657295660     
 Born           1   4.0497709588633940E-002
 Born           2   1.2512792093161574E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.131219247418361     
 Born           1   4.2923868484967757E-002
 Born           2   1.4143370740043104E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.0679980105933184     
 Born           1   4.0497709588557494E-002
 Born           2   1.2512792090469879E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.133297657296893     
 Born           1   4.0497709588620735E-002
 Born           2   1.2512792092179021E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0663848123846424     
 Born           1   4.0497709588544567E-002
 Born           2   1.2512792093012477E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.0675336818826144     
 Born           1   4.2923868484978450E-002
 Born           2   1.4143370740033777E-004
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   99.952121699845904     
 Born           1   2.4184710434165951E-002
 Born           2   3.7804371380480628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   109.74399201095999     
 Born           1   4.2637455377925966E-002
 Born           2   1.4033488864533171E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0557455099748667     
 Born           1   4.0231125096862268E-002
 Born           2   1.2415950979446550E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0541362102411398     
 Born           1   4.0231125096914830E-002
 Born           2   1.2415950978798886E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.108799226966591     
 Born           1   4.0231125096870733E-002
 Born           2   1.2415950979079027E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0552821025459487     
 Born           1   4.2637455377928214E-002
 Born           2   1.4033488865986264E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.106650683077385     
 Born           1   4.0231125096920124E-002
 Born           2   1.2415950978623643E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.108799226964733     
 Born           1   4.0231125096916301E-002
 Born           2   1.2415950979629067E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.106725639133785     
 Born           1   4.2637455377934098E-002
 Born           2   1.4033488865192455E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0557455099750159     
 Born           1   4.0231125096834193E-002
 Born           2   1.2415950980471487E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.108799226965958     
 Born           1   4.0231125096941454E-002
 Born           2   1.2415950980810246E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0541362102404621     
 Born           1   4.0231125096861838E-002
 Born           2   1.2415950979423877E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0552821025459993     
 Born           1   4.2637455377945534E-002
 Born           2   1.4033488865491353E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1166.9014399928756     
 Born           1   2.4184710434165951E-002
 Born           2   3.7804371380480628E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   109.74399201095999     
 Born           1   4.2637455377925966E-002
 Born           2   1.4033488864533171E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.0557455099748667     
 Born           1   4.0231125096862268E-002
 Born           2   1.2415950979446550E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0541362102411398     
 Born           1   4.0231125096914830E-002
 Born           2   1.2415950978798886E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.108799226966591     
 Born           1   4.0231125096870733E-002
 Born           2   1.2415950979079027E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.0552821025459487     
 Born           1   4.2637455377928214E-002
 Born           2   1.4033488865986264E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.106650683077385     
 Born           1   4.0231125096920124E-002
 Born           2   1.2415950978623643E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.108799226964733     
 Born           1   4.0231125096916301E-002
 Born           2   1.2415950979629067E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.106725639133785     
 Born           1   4.2637455377934098E-002
 Born           2   1.4033488865192455E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.0557455099750159     
 Born           1   4.0231125096834193E-002
 Born           2   1.2415950980471487E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.108799226965958     
 Born           1   4.0231125096941454E-002
 Born           2   1.2415950980810246E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0541362102404621     
 Born           1   4.0231125096861838E-002
 Born           2   1.2415950979423877E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.0552821025459993     
 Born           1   4.2637455377945534E-002
 Born           2   1.4033488865491353E-004
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   110.51949843389824     
 Born           1   2.4201619856477660E-002
 Born           2   3.7880767455312621E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   111.41379466571344     
 Born           1   4.2667284156265931E-002
 Born           2   1.4062527506646680E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0411976099636844     
 Born           1   4.0255684656104879E-002
 Born           2   1.2440556349257263E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0395928040404971     
 Born           1   4.0255684656158204E-002
 Born           2   1.2440556352636344E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.079707302982499     
 Born           1   4.0255684656098821E-002
 Born           2   1.2440556349607577E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0407354925713141     
 Born           1   4.2667284156311672E-002
 Born           2   1.4062527505097398E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.077564658678645     
 Born           1   4.0255684656168925E-002
 Born           2   1.2440556351050140E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.079707302980649     
 Born           1   4.0255684656175711E-002
 Born           2   1.2440556352605312E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.077639500623269     
 Born           1   4.2667284156309299E-002
 Born           2   1.4062527505203116E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0411976099638345     
 Born           1   4.0255684656081085E-002
 Born           2   1.2440556352694889E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.079707302981872     
 Born           1   4.0255684656156449E-002
 Born           2   1.2440556351238835E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0395928040398132     
 Born           1   4.0255684656096573E-002
 Born           2   1.2440556349916146E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0407354925713657     
 Born           1   4.2667284156305427E-002
 Born           2   1.4062527505556287E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1164.5719724671906     
 Born           1   2.4201619856477660E-002
 Born           2   3.7880767455312621E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   111.41379466571344     
 Born           1   4.2667284156265931E-002
 Born           2   1.4062527506646680E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.0411976099636844     
 Born           1   4.0255684656104879E-002
 Born           2   1.2440556349257263E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0395928040404971     
 Born           1   4.0255684656158204E-002
 Born           2   1.2440556352636344E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.079707302982499     
 Born           1   4.0255684656098821E-002
 Born           2   1.2440556349607577E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.0407354925713141     
 Born           1   4.2667284156311672E-002
 Born           2   1.4062527505097398E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.077564658678645     
 Born           1   4.0255684656168925E-002
 Born           2   1.2440556351050140E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.079707302980649     
 Born           1   4.0255684656175711E-002
 Born           2   1.2440556352605312E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.077639500623269     
 Born           1   4.2667284156309299E-002
 Born           2   1.4062527505203116E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.0411976099638345     
 Born           1   4.0255684656081085E-002
 Born           2   1.2440556352694889E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.079707302981872     
 Born           1   4.0255684656156449E-002
 Born           2   1.2440556351238835E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0395928040398132     
 Born           1   4.0255684656096573E-002
 Born           2   1.2440556349916146E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.0407354925713657     
 Born           1   4.2667284156305427E-002
 Born           2   1.4062527505556287E-004
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   113.05658011978501     
 Born           1   2.4232905035795949E-002
 Born           2   3.8020486483489823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   114.49485568261615     
 Born           1   4.2723356173138570E-002
 Born           2   1.4115704585166461E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0153342280773767     
 Born           1   4.0302115814760377E-002
 Born           2   1.2485640596530557E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0137374114926088     
 Born           1   4.0302115814835851E-002
 Born           2   1.2485640596136000E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.027987438285944     
 Born           1   4.0302115814758656E-002
 Born           2   1.2485640597073545E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0148744055585199     
 Born           1   4.2723356173129529E-002
 Born           2   1.4115704586478383E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.025855284149518     
 Born           1   4.0302115814834574E-002
 Born           2   1.2485640596158988E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.027987438284102     
 Born           1   4.0302115814833055E-002
 Born           2   1.2485640596390942E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.025929923030962     
 Born           1   4.2723356173139361E-002
 Born           2   1.4115704586989346E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0153342280775295     
 Born           1   4.0302115814760564E-002
 Born           2   1.2485640597629822E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.027987438285320     
 Born           1   4.0302115814817865E-002
 Born           2   1.2485640598368508E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0137374114919249     
 Born           1   4.0302115814768558E-002
 Born           2   1.2485640596992810E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0148744055585688     
 Born           1   4.2723356173151060E-002
 Born           2   1.4115704586286615E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1160.4272572706072     
 Born           1   2.4232905035795949E-002
 Born           2   3.8020486483489823E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   114.49485568261615     
 Born           1   4.2723356173138570E-002
 Born           2   1.4115704585166461E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.0153342280773767     
 Born           1   4.0302115814760377E-002
 Born           2   1.2485640596530557E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0137374114926088     
 Born           1   4.0302115814835851E-002
 Born           2   1.2485640596136000E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.027987438285944     
 Born           1   4.0302115814758656E-002
 Born           2   1.2485640597073545E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.0148744055585199     
 Born           1   4.2723356173129529E-002
 Born           2   1.4115704586478383E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.025855284149518     
 Born           1   4.0302115814834574E-002
 Born           2   1.2485640596158988E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.027987438284102     
 Born           1   4.0302115814833055E-002
 Born           2   1.2485640596390942E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.025929923030962     
 Born           1   4.2723356173139361E-002
 Born           2   1.4115704586989346E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.0153342280775295     
 Born           1   4.0302115814760564E-002
 Born           2   1.2485640597629822E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.027987438285320     
 Born           1   4.0302115814817865E-002
 Born           2   1.2485640598368508E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0137374114919249     
 Born           1   4.0302115814768558E-002
 Born           2   1.2485640596992810E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.0148744055585688     
 Born           1   4.2723356173151060E-002
 Born           2   1.4115704586286615E-004
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   117.33255286153478     
 Born           1   2.4279768144724562E-002
 Born           2   3.8227044305572047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   119.12451104342814     
 Born           1   4.2809819030727843E-002
 Born           2   1.4194647855606281E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9786696532765582     
 Born           1   4.0374285264173887E-002
 Born           2   1.2552626707742782E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9770841629923988     
 Born           1   4.0374285264222799E-002
 Born           2   1.2552626707499262E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9546680862493666     
 Born           1   4.0374285264167337E-002
 Born           2   1.2552626706279697E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9782130872189123     
 Born           1   4.2809819030725740E-002
 Born           2   1.4194647857202776E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9525508072488691     
 Born           1   4.0374285264222709E-002
 Born           2   1.2552626707478339E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9546680862475299     
 Born           1   4.0374285264233090E-002
 Born           2   1.2552626708005812E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9526251578578506     
 Born           1   4.2809819030729293E-002
 Born           2   1.4194647856392913E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9786696532767118     
 Born           1   4.0374285264188452E-002
 Born           2   1.2552626707626032E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9546680862487449     
 Born           1   4.0374285264253136E-002
 Born           2   1.2552626708740695E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9770841629917371     
 Born           1   4.0374285264156769E-002
 Born           2   1.2552626709274613E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9782130872189683     
 Born           1   4.2809819030716581E-002
 Born           2   1.4194647857161474E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1154.5326180289335     
 Born           1   2.4279768144724562E-002
 Born           2   3.8227044305572047E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   119.12451104342814     
 Born           1   4.2809819030727843E-002
 Born           2   1.4194647855606281E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.9786696532765582     
 Born           1   4.0374285264173887E-002
 Born           2   1.2552626707742782E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9770841629923988     
 Born           1   4.0374285264222799E-002
 Born           2   1.2552626707499262E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.9546680862493666     
 Born           1   4.0374285264167337E-002
 Born           2   1.2552626706279697E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.9782130872189123     
 Born           1   4.2809819030725740E-002
 Born           2   1.4194647857202776E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.9525508072488691     
 Born           1   4.0374285264222709E-002
 Born           2   1.2552626707478339E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.9546680862475299     
 Born           1   4.0374285264233090E-002
 Born           2   1.2552626708005812E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.9526251578578506     
 Born           1   4.2809819030729293E-002
 Born           2   1.4194647856392913E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.9786696532767118     
 Born           1   4.0374285264188452E-002
 Born           2   1.2552626707626032E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.9546680862487449     
 Born           1   4.0374285264253136E-002
 Born           2   1.2552626708740695E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9770841629917371     
 Born           1   4.0374285264156769E-002
 Born           2   1.2552626709274613E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.9782130872189683     
 Born           1   4.2809819030716581E-002
 Born           2   1.4194647857161474E-004
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   123.62397817399476     
 Born           1   2.4343205905474365E-002
 Born           2   3.8504382422384473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   125.51060779904766     
 Born           1   4.2932668699185363E-002
 Born           2   1.4301726426732016E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9319318706978024     
 Born           1   4.0477780052293487E-002
 Born           2   1.2643585009369221E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9303608191302821     
 Born           1   4.0477780052358713E-002
 Born           2   1.2643585010486396E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8612050379793583     
 Born           1   4.0477780052293286E-002
 Born           2   1.2643585008969313E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9314794613045354     
 Born           1   4.2932668699185036E-002
 Born           2   1.4301726425688772E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8591067277016791     
 Born           1   4.0477780052370411E-002
 Born           2   1.2643585010010532E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8612050379775340     
 Born           1   4.0477780052366380E-002
 Born           2   1.2643585010374913E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8591807101991815     
 Born           1   4.2932668699187805E-002
 Born           2   1.4301726424403971E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9319318706979560     
 Born           1   4.0477780052288921E-002
 Born           2   1.2643585008284029E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8612050379787455     
 Born           1   4.0477780052378308E-002
 Born           2   1.2643585008509359E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9303608191296169     
 Born           1   4.0477780052278922E-002
 Born           2   1.2643585010316339E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9314794613045843     
 Born           1   4.2932668699174857E-002
 Born           2   1.4301726426093437E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1146.9519850313400     
 Born           1   2.4343205905474365E-002
 Born           2   3.8504382422384473E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   125.51060779904766     
 Born           1   4.2932668699185363E-002
 Born           2   1.4301726426732016E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.9319318706978024     
 Born           1   4.0477780052293487E-002
 Born           2   1.2643585009369221E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9303608191302821     
 Born           1   4.0477780052358713E-002
 Born           2   1.2643585010486396E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.8612050379793583     
 Born           1   4.0477780052293286E-002
 Born           2   1.2643585008969313E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.9314794613045354     
 Born           1   4.2932668699185036E-002
 Born           2   1.4301726425688772E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.8591067277016791     
 Born           1   4.0477780052370411E-002
 Born           2   1.2643585010010532E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.8612050379775340     
 Born           1   4.0477780052366380E-002
 Born           2   1.2643585010374913E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.8591807101991815     
 Born           1   4.2932668699187805E-002
 Born           2   1.4301726424403971E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.9319318706979560     
 Born           1   4.0477780052288921E-002
 Born           2   1.2643585008284029E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.8612050379787455     
 Born           1   4.0477780052378308E-002
 Born           2   1.2643585008509359E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9303608191296169     
 Born           1   4.0477780052278922E-002
 Born           2   1.2643585010316339E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.9314794613045843     
 Born           1   4.2932668699174857E-002
 Born           2   1.4301726426093437E-004
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   132.28874455719483     
 Born           1   2.4422937045139776E-002
 Born           2   3.8855195034648221E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   133.94201812535405     
 Born           1   4.3099777073593894E-002
 Born           2   1.4440094744639682E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8760327550875111     
 Born           1   4.0619927250555042E-002
 Born           2   1.2761270063777597E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8744789732539040     
 Born           1   4.0619927250618561E-002
 Born           2   1.2761270064595039E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7494218145545410     
 Born           1   4.0619927250548728E-002
 Born           2   1.2761270064101294E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8755853254254182     
 Born           1   4.3099777073601499E-002
 Born           2   1.4440094743924328E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7473462011206049     
 Born           1   4.0619927250617270E-002
 Born           2   1.2761270064955314E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7494218145527345     
 Born           1   4.0619927250634749E-002
 Born           2   1.2761270064978375E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7474197424968096     
 Born           1   4.3099777073602304E-002
 Born           2   1.4440094743752041E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8760327550876639     
 Born           1   4.0619927250555944E-002
 Born           2   1.2761270062461785E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7494218145539531     
 Born           1   4.0619927250629649E-002
 Born           2   1.2761270065833220E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8744789732532539     
 Born           1   4.0619927250542663E-002
 Born           2   1.2761270064168208E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8755853254254697     
 Born           1   4.3099777073608313E-002
 Born           2   1.4440094744016748E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1137.7040024891578     
 Born           1   2.4422937045139776E-002
 Born           2   3.8855195034648221E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   133.94201812535405     
 Born           1   4.3099777073593894E-002
 Born           2   1.4440094744639682E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.8760327550875111     
 Born           1   4.0619927250555042E-002
 Born           2   1.2761270063777597E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.8744789732539040     
 Born           1   4.0619927250618561E-002
 Born           2   1.2761270064595039E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.7494218145545410     
 Born           1   4.0619927250548728E-002
 Born           2   1.2761270064101294E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.8755853254254182     
 Born           1   4.3099777073601499E-002
 Born           2   1.4440094743924328E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.7473462011206049     
 Born           1   4.0619927250617270E-002
 Born           2   1.2761270064955314E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.7494218145527345     
 Born           1   4.0619927250634749E-002
 Born           2   1.2761270064978375E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.7474197424968096     
 Born           1   4.3099777073602304E-002
 Born           2   1.4440094743752041E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.8760327550876639     
 Born           1   4.0619927250555944E-002
 Born           2   1.2761270062461785E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.7494218145539531     
 Born           1   4.0619927250629649E-002
 Born           2   1.2761270065833220E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.8744789732532539     
 Born           1   4.0619927250542663E-002
 Born           2   1.2761270064168208E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.8755853254254697     
 Born           1   4.3099777073608313E-002
 Born           2   1.4440094744016748E-004
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   143.77659302340896     
 Born           1   2.4515473728595052E-002
 Born           2   3.9277765018022357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   144.79801392991388     
 Born           1   4.3320908053105942E-002
 Born           2   1.4613736304765616E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8414010905009617     
 Born           1   4.0809802223931282E-002
 Born           2   1.2909157079461276E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8104992831159787     
 Born           1   4.0809802223998923E-002
 Born           2   1.2909157080016255E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6876359020541933     
 Born           1   4.0809802223921748E-002
 Born           2   1.2909157080513958E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8462348161929567     
 Born           1   4.3320908053099898E-002
 Born           2   1.4613736302560574E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6193905020545181     
 Born           1   4.0809802223999610E-002
 Born           2   1.2909157079858056E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6876359020514133     
 Born           1   4.0809802224005445E-002
 Born           2   1.2909157079909859E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6194635373578166     
 Born           1   4.3320908053107940E-002
 Born           2   1.4613736302083728E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8414010905011038     
 Born           1   4.0809802223921832E-002
 Born           2   1.2909157079250090E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6876359020552432     
 Born           1   4.0809802223991151E-002
 Born           2   1.2909157079412265E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8104992831153428     
 Born           1   4.0809802223927306E-002
 Born           2   1.2909157079123287E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8462348161931423     
 Born           1   4.3320908053103457E-002
 Born           2   1.4613736301996106E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1126.6900513297680     
 Born           1   2.4515473728595052E-002
 Born           2   3.9277765018022357E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   144.79801392991388     
 Born           1   4.3320908053105942E-002
 Born           2   1.4613736304765616E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.8414010905009617     
 Born           1   4.0809802223931282E-002
 Born           2   1.2909157079461276E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.8104992831159787     
 Born           1   4.0809802223998923E-002
 Born           2   1.2909157080016255E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.6876359020541933     
 Born           1   4.0809802223921748E-002
 Born           2   1.2909157080513958E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.8462348161929567     
 Born           1   4.3320908053099898E-002
 Born           2   1.4613736302560574E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.6193905020545181     
 Born           1   4.0809802223999610E-002
 Born           2   1.2909157079858056E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.6876359020514133     
 Born           1   4.0809802224005445E-002
 Born           2   1.2909157079909859E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.6194635373578166     
 Born           1   4.3320908053107940E-002
 Born           2   1.4613736302083728E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.8414010905011038     
 Born           1   4.0809802223921832E-002
 Born           2   1.2909157079250090E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.6876359020552432     
 Born           1   4.0809802223991151E-002
 Born           2   1.2909157079412265E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.8104992831153428     
 Born           1   4.0809802223927306E-002
 Born           2   1.2909157079123287E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.8462348161931423     
 Born           1   4.3320908053103457E-002
 Born           2   1.4613736301996106E-004
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   158.63024010719730     
 Born           1   2.4610764333136963E-002
 Born           2   3.9760229389116513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   158.54953702964113     
 Born           1   4.3607715841825885E-002
 Born           2   1.4827509441643006E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8591880772886622     
 Born           1   4.1058218731001052E-002
 Born           2   1.3091479721607043E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7395857225815128     
 Born           1   4.1058218731081418E-002
 Born           2   1.3091479722590081E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7232643029281718     
 Born           1   4.1058218731006055E-002
 Born           2   1.3091479721255767E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8640762307273278     
 Born           1   4.3607715841812757E-002
 Born           2   1.4827509442943398E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4775675299304929     
 Born           1   4.1058218731081238E-002
 Born           2   1.3091479720567204E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7232643029253634     
 Born           1   4.1058218731074306E-002
 Born           2   1.3091479722965844E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4776400031190580     
 Born           1   4.3607715841799559E-002
 Born           2   1.4827509442522392E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8591880772888114     
 Born           1   4.1058218730995071E-002
 Born           2   1.3091479722573260E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7232643029292305     
 Born           1   4.1058218731088322E-002
 Born           2   1.3091479720203210E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7395857225808973     
 Born           1   4.1058218731013431E-002
 Born           2   1.3091479722050490E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8640762307275063     
 Born           1   4.3607715841839013E-002
 Born           2   1.4827509441421059E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.5777663655369     
 Born           1   2.4610764333136963E-002
 Born           2   3.9760229389116513E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   158.54953702964113     
 Born           1   4.3607715841825885E-002
 Born           2   1.4827509441643006E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.8591880772886622     
 Born           1   4.1058218731001052E-002
 Born           2   1.3091479721607043E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7395857225815128     
 Born           1   4.1058218731081418E-002
 Born           2   1.3091479722590081E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.7232643029281718     
 Born           1   4.1058218731006055E-002
 Born           2   1.3091479721255767E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.8640762307273278     
 Born           1   4.3607715841812757E-002
 Born           2   1.4827509442943398E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.4775675299304929     
 Born           1   4.1058218731081238E-002
 Born           2   1.3091479720567204E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.7232643029253634     
 Born           1   4.1058218731074306E-002
 Born           2   1.3091479722965844E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.4776400031190580     
 Born           1   4.3607715841799559E-002
 Born           2   1.4827509442522392E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.8591880772888114     
 Born           1   4.1058218730995071E-002
 Born           2   1.3091479722573260E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.7232643029292305     
 Born           1   4.1058218731088322E-002
 Born           2   1.3091479720203210E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7395857225808973     
 Born           1   4.1058218731013431E-002
 Born           2   1.3091479722050490E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.8640762307275063     
 Born           1   4.3607715841839013E-002
 Born           2   1.4827509441421059E-004
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   177.45840747341276     
 Born           1   2.4686572417394345E-002
 Born           2   4.0270585453094606E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   175.73564329869092     
 Born           1   4.3973698918191806E-002
 Born           2   1.5087185634302287E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8835833224382394     
 Born           1   4.1377676003977272E-002
 Born           2   1.3313260799566941E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6629442974893882     
 Born           1   4.1377676004095608E-002
 Born           2   1.3313260799030930E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7721217016798061     
 Born           1   4.1377676003982615E-002
 Born           2   1.3313260799761650E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8885383848893751     
 Born           1   4.3973698918192493E-002
 Born           2   1.5087185634248210E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3242892485856004     
 Born           1   4.1377676004105253E-002
 Born           2   1.3313260798166989E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7721217016769870     
 Born           1   4.1377676004093839E-002
 Born           2   1.3313260798709264E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3243611127565522     
 Born           1   4.3973698918190980E-002
 Born           2   1.5087185634527167E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8835833224383860     
 Born           1   4.1377676004018211E-002
 Born           2   1.3313260799304786E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7721217016809057     
 Born           1   4.1377676004069490E-002
 Born           2   1.3313260800350599E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6629442974887869     
 Born           1   4.1377676003996160E-002
 Born           2   1.3313260798419719E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8885383848895634     
 Born           1   4.3973698918194859E-002
 Born           2   1.5087185632390589E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1097.6201488298850     
 Born           1   2.4686572417394345E-002
 Born           2   4.0270585453094606E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   175.73564329869092     
 Born           1   4.3973698918191806E-002
 Born           2   1.5087185634302287E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.8835833224382394     
 Born           1   4.1377676003977272E-002
 Born           2   1.3313260799566941E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.6629442974893882     
 Born           1   4.1377676004095608E-002
 Born           2   1.3313260799030930E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.7721217016798061     
 Born           1   4.1377676003982615E-002
 Born           2   1.3313260799761650E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.8885383848893751     
 Born           1   4.3973698918192493E-002
 Born           2   1.5087185634248210E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.3242892485856004     
 Born           1   4.1377676004105253E-002
 Born           2   1.3313260798166989E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.7721217016769870     
 Born           1   4.1377676004093839E-002
 Born           2   1.3313260798709264E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.3243611127565522     
 Born           1   4.3973698918190980E-002
 Born           2   1.5087185634527167E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.8835833224383860     
 Born           1   4.1377676004018211E-002
 Born           2   1.3313260799304786E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.7721217016809057     
 Born           1   4.1377676004069490E-002
 Born           2   1.3313260800350599E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.6629442974887869     
 Born           1   4.1377676003996160E-002
 Born           2   1.3313260798419719E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.8885383848895634     
 Born           1   4.3973698918194859E-002
 Born           2   1.5087185632390589E-004
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   200.84271869680455     
 Born           1   2.4699735331224364E-002
 Born           2   4.0740426561506738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   196.88128236627077     
 Born           1   4.4434059451894894E-002
 Born           2   1.5399460489850451E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9161355149009696     
 Born           1   4.1782216040955375E-002
 Born           2   1.3580318559054067E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5817385899419723     
 Born           1   4.1782216041040487E-002
 Born           2   1.3580318559177341E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8373074518163666     
 Born           1   4.1782216040951059E-002
 Born           2   1.3580318557913359E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9211719432607834     
 Born           1   4.4434059451881745E-002
 Born           2   1.5399460490288333E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1618827917910153     
 Born           1   4.1782216041035818E-002
 Born           2   1.3580318559215925E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8373074518134995     
 Born           1   4.1782216041017402E-002
 Born           2   1.3580318559981618E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1619540083883582     
 Born           1   4.4434059451876180E-002
 Born           2   1.5399460490446294E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9161355149011179     
 Born           1   4.1782216040933844E-002
 Born           2   1.3580318558679036E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8373074518174839     
 Born           1   4.1782216041047773E-002
 Born           2   1.3580318557467936E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5817385899413869     
 Born           1   4.1782216040958116E-002
 Born           2   1.3580318557344942E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9211719432609717     
 Born           1   4.4434059451879435E-002
 Born           2   1.5399460491394504E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1077.3991983628837     
 Born           1   2.4699735331224364E-002
 Born           2   4.0740426561506738E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   196.88128236627077     
 Born           1   4.4434059451894894E-002
 Born           2   1.5399460489850451E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.9161355149009696     
 Born           1   4.1782216040955375E-002
 Born           2   1.3580318559054067E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.5817385899419723     
 Born           1   4.1782216041040487E-002
 Born           2   1.3580318559177341E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.8373074518163666     
 Born           1   4.1782216040951059E-002
 Born           2   1.3580318557913359E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.9211719432607834     
 Born           1   4.4434059451881745E-002
 Born           2   1.5399460490288333E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.1618827917910153     
 Born           1   4.1782216041035818E-002
 Born           2   1.3580318559215925E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.8373074518134995     
 Born           1   4.1782216041017402E-002
 Born           2   1.3580318559981618E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.1619540083883582     
 Born           1   4.4434059451876180E-002
 Born           2   1.5399460490446294E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.9161355149011179     
 Born           1   4.1782216040933844E-002
 Born           2   1.3580318558679036E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.8373074518174839     
 Born           1   4.1782216041047773E-002
 Born           2   1.3580318557467936E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.5817385899413869     
 Born           1   4.1782216040958116E-002
 Born           2   1.3580318557344942E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.9211719432609717     
 Born           1   4.4434059451879435E-002
 Born           2   1.5399460491394504E-004
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   229.11449238126426     
 Born           1   2.4574578513015914E-002
 Born           2   4.1041894830210352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   222.29939086688563     
 Born           1   4.5005378694543317E-002
 Born           2   1.5771901161175614E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9585050236963166     
 Born           1   4.2287108003967955E-002
 Born           2   1.3899216820750202E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4969697598209661     
 Born           1   4.2287108004056898E-002
 Born           2   1.3899216820461116E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9221444899591997     
 Born           1   4.2287108003964846E-002
 Born           2   1.3899216820751646E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9636394734768281     
 Born           1   4.5005378694541576E-002
 Born           2   1.5771901160927166E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9923504982083209     
 Born           1   4.2287108004067542E-002
 Born           2   1.3899216820343623E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9221444899562847     
 Born           1   4.2287108004061595E-002
 Born           2   1.3899216818994865E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9924210345716293     
 Born           1   4.5005378694548757E-002
 Born           2   1.5771901160536829E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9585050236964587     
 Born           1   4.2287108003955277E-002
 Born           2   1.3899216820061330E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9221444899603348     
 Born           1   4.2287108004038274E-002
 Born           2   1.3899216821808402E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4969697598203942     
 Born           1   4.2287108003962154E-002
 Born           2   1.3899216819770422E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9636394734770191     
 Born           1   4.5005378694544483E-002
 Born           2   1.5771901160163213E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1050.5372322145629     
 Born           1   2.4574578513015914E-002
 Born           2   4.1041894830210352E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   222.29939086688563     
 Born           1   4.5005378694543317E-002
 Born           2   1.5771901161175614E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.9585050236963166     
 Born           1   4.2287108003967955E-002
 Born           2   1.3899216820750202E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.4969697598209661     
 Born           1   4.2287108004056898E-002
 Born           2   1.3899216820461116E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.9221444899591997     
 Born           1   4.2287108003964846E-002
 Born           2   1.3899216820751646E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.9636394734768281     
 Born           1   4.5005378694541576E-002
 Born           2   1.5771901160927166E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.9923504982083209     
 Born           1   4.2287108004067542E-002
 Born           2   1.3899216820343623E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.9221444899562847     
 Born           1   4.2287108004061595E-002
 Born           2   1.3899216818994865E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.9924210345716293     
 Born           1   4.5005378694548757E-002
 Born           2   1.5771901160536829E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.9585050236964587     
 Born           1   4.2287108003955277E-002
 Born           2   1.3899216820061330E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.9221444899603348     
 Born           1   4.2287108004038274E-002
 Born           2   1.3899216821808402E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.4969697598203942     
 Born           1   4.2287108003962154E-002
 Born           2   1.3899216819770422E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.9636394734770191     
 Born           1   4.5005378694544483E-002
 Born           2   1.5771901160163213E-004
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   261.93157935413376     
 Born           1   2.4193185107701052E-002
 Born           2   4.0964607148523592E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   251.71509339243417     
 Born           1   4.5704954777951418E-002
 Born           2   1.6212765787338497E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0123858986230747     
 Born           1   4.2908217429353100E-002
 Born           2   1.4277102805340780E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4093034325351557     
 Born           1   4.2908217429430302E-002
 Born           2   1.4277102807057755E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.030023268718693     
 Born           1   4.2908217429351234E-002
 Born           2   1.4277102804969810E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0176373783921422     
 Born           1   4.5704954777939191E-002
 Born           2   1.6212765786115455E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8170237420102318     
 Born           1   4.2908217429436221E-002
 Born           2   1.4277102805871793E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.030023268715725     
 Born           1   4.2908217429426958E-002
 Born           2   1.4277102807988171E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8170935662890297     
 Born           1   4.5704954777937012E-002
 Born           2   1.6212765787217048E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0123858986232142     
 Born           1   4.2908217429343837E-002
 Born           2   1.4277102805965636E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.030023268719869     
 Born           1   4.2908217429441495E-002
 Born           2   1.4277102806105790E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4093034325346085     
 Born           1   4.2908217429356403E-002
 Born           2   1.4277102806607836E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0176373783923305     
 Born           1   4.5704954777960688E-002
 Born           2   1.6212765785158622E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1013.5836922495405     
 Born           1   2.4193185107701052E-002
 Born           2   4.0964607148523592E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   251.71509339243417     
 Born           1   4.5704954777951418E-002
 Born           2   1.6212765787338497E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.0123858986230747     
 Born           1   4.2908217429353100E-002
 Born           2   1.4277102805340780E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.4093034325351557     
 Born           1   4.2908217429430302E-002
 Born           2   1.4277102807057755E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.030023268718693     
 Born           1   4.2908217429351234E-002
 Born           2   1.4277102804969810E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.0176373783921422     
 Born           1   4.5704954777939191E-002
 Born           2   1.6212765786115455E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.8170237420102318     
 Born           1   4.2908217429436221E-002
 Born           2   1.4277102805871793E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.030023268715725     
 Born           1   4.2908217429426958E-002
 Born           2   1.4277102807988171E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.8170935662890297     
 Born           1   4.5704954777937012E-002
 Born           2   1.6212765787217048E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.0123858986232142     
 Born           1   4.2908217429343837E-002
 Born           2   1.4277102805965636E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.030023268719869     
 Born           1   4.2908217429441495E-002
 Born           2   1.4277102806105790E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.4093034325346085     
 Born           1   4.2908217429356403E-002
 Born           2   1.4277102806607836E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.0176373783923305     
 Born           1   4.5704954777960688E-002
 Born           2   1.6212765785158622E-004
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   297.68975651013096     
 Born           1   2.3402228752464817E-002
 Born           2   4.0217522179342787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   283.74322580023005     
 Born           1   4.6549549188474391E-002
 Born           2   1.6730585260278590E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0793665635561389     
 Born           1   4.3660825738440663E-002
 Born           2   1.4721337136169353E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3997169350319858     
 Born           1   4.3660825738540222E-002
 Born           2   1.4721337137783960E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.164123000800821     
 Born           1   4.3660825738440177E-002
 Born           2   1.4721337136981103E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0847564468928388     
 Born           1   4.6549549188481726E-002
 Born           2   1.6730585260954189E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8025788145949715     
 Born           1   4.3660825738540521E-002
 Born           2   1.4721337137682376E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.164123000797810     
 Born           1   4.3660825738546023E-002
 Born           2   1.4721337137271696E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7981158512282729     
 Born           1   4.6549549188485057E-002
 Born           2   1.6730585262004482E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0793665635562943     
 Born           1   4.3660825738442426E-002
 Born           2   1.4721337135740735E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.164123000802052     
 Born           1   4.3660825738551623E-002
 Born           2   1.4721337136652094E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3997169350297005     
 Born           1   4.3660825738430394E-002
 Born           2   1.4721337137983193E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0847564468930280     
 Born           1   4.6549549188494112E-002
 Born           2   1.6730585259814578E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   962.59735671183466     
 Born           1   2.3402228752464817E-002
 Born           2   4.0217522179342787E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   283.74322580023005     
 Born           1   4.6549549188474391E-002
 Born           2   1.6730585260278590E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.0793665635561389     
 Born           1   4.3660825738440663E-002
 Born           2   1.4721337136169353E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.3997169350319858     
 Born           1   4.3660825738540222E-002
 Born           2   1.4721337137783960E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.164123000800821     
 Born           1   4.3660825738440177E-002
 Born           2   1.4721337136981103E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.0847564468928388     
 Born           1   4.6549549188481726E-002
 Born           2   1.6730585260954189E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.8025788145949715     
 Born           1   4.3660825738540521E-002
 Born           2   1.4721337137682376E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.164123000797810     
 Born           1   4.3660825738546023E-002
 Born           2   1.4721337137271696E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.7981158512282729     
 Born           1   4.6549549188485057E-002
 Born           2   1.6730585262004482E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.0793665635562943     
 Born           1   4.3660825738442426E-002
 Born           2   1.4721337135740735E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.164123000802052     
 Born           1   4.3660825738551623E-002
 Born           2   1.4721337136652094E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.3997169350297005     
 Born           1   4.3660825738430394E-002
 Born           2   1.4721337137983193E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.0847564468930280     
 Born           1   4.6549549188494112E-002
 Born           2   1.6730585259814578E-004
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   333.14778123214103     
 Born           1   2.2060771663494731E-002
 Born           2   3.8502055855870275E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   315.55557647263771     
 Born           1   4.7553142970849893E-002
 Born           2   1.7333328738437510E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1606895789269229     
 Born           1   4.4557532409466950E-002
 Born           2   1.5238760828424419E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4701721063880697     
 Born           1   4.4557532409540961E-002
 Born           2   1.5238760829387765E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.326930914729298     
 Born           1   4.4557532409458644E-002
 Born           2   1.5238760828707580E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1662413471407254     
 Born           1   4.7553142970839186E-002
 Born           2   1.7333328739400835E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9436142152206575     
 Born           1   4.4557532409545415E-002
 Born           2   1.5238760829687276E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.326930914726210     
 Born           1   4.4557532409547546E-002
 Born           2   1.5238760828143846E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9389893188152367     
 Born           1   4.7553142970839853E-002
 Born           2   1.7333328738933156E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1606895789270757     
 Born           1   4.4557532409421591E-002
 Born           2   1.5238760831137274E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.326930914730559     
 Born           1   4.4557532409565316E-002
 Born           2   1.5238760827769612E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4701721063856761     
 Born           1   4.4557532409446592E-002
 Born           2   1.5238760829179525E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1662413471409208     
 Born           1   4.7553142970859941E-002
 Born           2   1.7333328737773959E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   895.11060598593792     
 Born           1   2.2060771663494731E-002
 Born           2   3.8502055855870275E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   315.55557647263771     
 Born           1   4.7553142970849893E-002
 Born           2   1.7333328738437510E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.1606895789269229     
 Born           1   4.4557532409466950E-002
 Born           2   1.5238760828424419E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.4701721063880697     
 Born           1   4.4557532409540961E-002
 Born           2   1.5238760829387765E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.326930914729298     
 Born           1   4.4557532409458644E-002
 Born           2   1.5238760828707580E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.1662413471407254     
 Born           1   4.7553142970839186E-002
 Born           2   1.7333328739400835E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.9436142152206575     
 Born           1   4.4557532409545415E-002
 Born           2   1.5238760829687276E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.326930914726210     
 Born           1   4.4557532409547546E-002
 Born           2   1.5238760828143846E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.9389893188152367     
 Born           1   4.7553142970839853E-002
 Born           2   1.7333328738933156E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.1606895789270757     
 Born           1   4.4557532409421591E-002
 Born           2   1.5238760831137274E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.326930914730559     
 Born           1   4.4557532409565316E-002
 Born           2   1.5238760827769612E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.4701721063856761     
 Born           1   4.4557532409446592E-002
 Born           2   1.5238760829179525E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.1662413471409208     
 Born           1   4.7553142970859941E-002
 Born           2   1.7333328737773959E-004
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   364.02822331320641     
 Born           1   2.0134580085824513E-002
 Born           2   3.5677782530572463E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   343.42794098666951     
 Born           1   4.8723122552654187E-002
 Born           2   1.8026881577172443E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2568539833062440     
 Born           1   4.5604707316718347E-002
 Born           2   1.5834364058816297E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5534844112425708     
 Born           1   4.5604707316843962E-002
 Born           2   1.5834364056688775E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.519446463322089     
 Born           1   4.5604707316725571E-002
 Born           2   1.5834364058878956E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2625924934686541     
 Born           1   4.8723122552655616E-002
 Born           2   1.8026881578433868E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1103820939497542     
 Born           1   4.5604707316835844E-002
 Born           2   1.5834364057054937E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.519446463318912     
 Born           1   4.5604707316851595E-002
 Born           2   1.5834364056234386E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1055712894659937     
 Born           1   4.8723122552668717E-002
 Born           2   1.8026881578437433E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2568539833064083     
 Born           1   4.5604707316716432E-002
 Born           2   1.5834364058264240E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.519446463323415     
 Born           1   4.5604707316836302E-002
 Born           2   1.5834364057405834E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5534844112400599     
 Born           1   4.5604707316721345E-002
 Born           2   1.5834364059499751E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2625924934688557     
 Born           1   4.8723122552651189E-002
 Born           2   1.8026881579099907E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   813.21068770325292     
 Born           1   2.0134580085824513E-002
 Born           2   3.5677782530572463E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   343.42794098666951     
 Born           1   4.8723122552654187E-002
 Born           2   1.8026881577172443E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.2568539833062440     
 Born           1   4.5604707316718347E-002
 Born           2   1.5834364058816297E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.5534844112425708     
 Born           1   4.5604707316843962E-002
 Born           2   1.5834364056688775E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.519446463322089     
 Born           1   4.5604707316725571E-002
 Born           2   1.5834364058878956E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.2625924934686541     
 Born           1   4.8723122552655616E-002
 Born           2   1.8026881578433868E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.1103820939497542     
 Born           1   4.5604707316835844E-002
 Born           2   1.5834364057054937E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.519446463318912     
 Born           1   4.5604707316851595E-002
 Born           2   1.5834364056234386E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.1055712894659937     
 Born           1   4.8723122552668717E-002
 Born           2   1.8026881578437433E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.2568539833064083     
 Born           1   4.5604707316716432E-002
 Born           2   1.5834364058264240E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.519446463323415     
 Born           1   4.5604707316836302E-002
 Born           2   1.5834364057405834E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.5534844112400599     
 Born           1   4.5604707316721345E-002
 Born           2   1.5834364059499751E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.2625924934688557     
 Born           1   4.8723122552651189E-002
 Born           2   1.8026881579099907E-004
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   386.88260487558614     
 Born           1   1.7773512802845413E-002
 Born           2   3.1920921350310247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   364.36097175481166     
 Born           1   5.0054167396352392E-002
 Born           2   1.8812470570994379E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3669918310307354     
 Born           1   4.6796829579364457E-002
 Born           2   1.6509041296956141E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6489021740615462     
 Born           1   4.6796829579501084E-002
 Born           2   1.6509041296864754E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.739933615954088     
 Born           1   4.6796829579381895E-002
 Born           2   1.6509041296106238E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3729418010167693     
 Born           1   5.0054167396351115E-002
 Born           2   1.8812470570552087E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3013793047942439     
 Born           1   4.6796829579510105E-002
 Born           2   1.6509041296549186E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.739933615950809     
 Born           1   4.6796829579489586E-002
 Born           2   1.6509041298106352E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2963584367838568     
 Born           1   5.0054167396344953E-002
 Born           2   1.8812470571452652E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3669918310308873     
 Born           1   4.6796829579381673E-002
 Born           2   1.6509041298608151E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.739933615955470     
 Born           1   4.6796829579519035E-002
 Born           2   1.6509041297010042E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6489021740589083     
 Born           1   4.6796829579367941E-002
 Born           2   1.6509041296872216E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3729418010169709     
 Born           1   5.0054167396342469E-002
 Born           2   1.8812470572479760E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   725.09947072447051     
 Born           1   1.7773512802845413E-002
 Born           2   3.1920921350310247E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   364.36097175481166     
 Born           1   5.0054167396352392E-002
 Born           2   1.8812470570994379E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.3669918310307354     
 Born           1   4.6796829579364457E-002
 Born           2   1.6509041296956141E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.6489021740615462     
 Born           1   4.6796829579501084E-002
 Born           2   1.6509041296864754E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.739933615954088     
 Born           1   4.6796829579381895E-002
 Born           2   1.6509041296106238E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.3729418010167693     
 Born           1   5.0054167396351115E-002
 Born           2   1.8812470570552087E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.3013793047942439     
 Born           1   4.6796829579510105E-002
 Born           2   1.6509041296549186E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.739933615950809     
 Born           1   4.6796829579489586E-002
 Born           2   1.6509041298106352E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.2963584367838568     
 Born           1   5.0054167396344953E-002
 Born           2   1.8812470571452652E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.3669918310308873     
 Born           1   4.6796829579381673E-002
 Born           2   1.6509041298608151E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.739933615955470     
 Born           1   4.6796829579519035E-002
 Born           2   1.6509041297010042E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.6489021740589083     
 Born           1   4.6796829579367941E-002
 Born           2   1.6509041296872216E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.3729418010169709     
 Born           1   5.0054167396342469E-002
 Born           2   1.8812470572479760E-004
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   400.88137630259899     
 Born           1   1.5273821692171766E-002
 Born           2   2.7692932556548325E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   377.64606825289309     
 Born           1   5.1519216999117448E-002
 Born           2   1.9682662511704462E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4879668447573451     
 Born           1   4.8108156118472661E-002
 Born           2   1.7256112286741162E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7537088534362031     
 Born           1   4.8108156118589415E-002
 Born           2   1.7256112285506548E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.982116974017170     
 Born           1   4.8108156118472349E-002
 Born           2   1.7256112286216584E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4941501486336080     
 Born           1   5.1519216999110558E-002
 Born           2   1.9682662512916338E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5111712332823171     
 Born           1   4.8108156118588555E-002
 Born           2   1.7256112286632695E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.982116974013795     
 Born           1   4.8108156118601912E-002
 Born           2   1.7256112286427342E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5059183206069555     
 Born           1   5.1519216999106408E-002
 Born           2   1.9682662513130245E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4879668447575085     
 Born           1   4.8108156118472044E-002
 Born           2   1.7256112287184381E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.982116974018629     
 Born           1   4.8108156118592392E-002
 Born           2   1.7256112287993702E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7537088534334142     
 Born           1   4.8108156118463613E-002
 Born           2   1.7256112287214454E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4941501486338193     
 Born           1   5.1519216999141644E-002
 Born           2   1.9682662512757193E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   642.51973080606194     
 Born           1   1.5273821692171766E-002
 Born           2   2.7692932556548325E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   377.64606825289309     
 Born           1   5.1519216999117448E-002
 Born           2   1.9682662511704462E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4879668447573451     
 Born           1   4.8108156118472661E-002
 Born           2   1.7256112286741162E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7537088534362031     
 Born           1   4.8108156118589415E-002
 Born           2   1.7256112285506548E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.982116974017170     
 Born           1   4.8108156118472349E-002
 Born           2   1.7256112286216584E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4941501486336080     
 Born           1   5.1519216999110558E-002
 Born           2   1.9682662512916338E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.5111712332823171     
 Born           1   4.8108156118588555E-002
 Born           2   1.7256112286632695E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.982116974013795     
 Born           1   4.8108156118601912E-002
 Born           2   1.7256112286427342E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.5059183206069555     
 Born           1   5.1519216999106408E-002
 Born           2   1.9682662513130245E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4879668447575085     
 Born           1   4.8108156118472044E-002
 Born           2   1.7256112287184381E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.982116974018629     
 Born           1   4.8108156118592392E-002
 Born           2   1.7256112287993702E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7537088534334142     
 Born           1   4.8108156118463613E-002
 Born           2   1.7256112287214454E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4941501486338193     
 Born           1   5.1519216999141644E-002
 Born           2   1.9682662512757193E-004
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   407.71213057768495     
 Born           1   1.2938427814926469E-002
 Born           2   2.3513111815437463E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   384.70879974438935     
 Born           1   5.3057756172165751E-002
 Born           2   2.0615854365122382E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6132387766746223     
 Born           1   4.9481973027766142E-002
 Born           2   1.8056546233301483E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8622392913377723     
 Born           1   4.9481973027896579E-002
 Born           2   1.8056546233082837E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.232908896696095     
 Born           1   4.9481973027765892E-002
 Born           2   1.8056546233053975E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6196701434282925     
 Born           1   5.3057756172151034E-002
 Born           2   2.0615854365175018E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7284231858816970     
 Born           1   4.9481973027893228E-002
 Born           2   1.8056546234049780E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.232908896692626     
 Born           1   4.9481973027894373E-002
 Born           2   1.8056546233291841E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7229222483437692     
 Born           1   5.3057756172154066E-002
 Born           2   2.0615854366431565E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6132387766747929     
 Born           1   4.9481973027757982E-002
 Born           2   1.8056546234890045E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.232908896697626     
 Born           1   4.9481973027892125E-002
 Born           2   1.8056546233063416E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8622392913348351     
 Born           1   4.9481973027761757E-002
 Born           2   1.8056546233545726E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6196701434285066     
 Born           1   5.3057756172159888E-002
 Born           2   2.0615854364226688E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   572.87851054213525     
 Born           1   1.2938427814926469E-002
 Born           2   2.3513111815437463E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   384.70879974438935     
 Born           1   5.3057756172165751E-002
 Born           2   2.0615854365122382E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6132387766746223     
 Born           1   4.9481973027766142E-002
 Born           2   1.8056546233301483E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.8622392913377723     
 Born           1   4.9481973027896579E-002
 Born           2   1.8056546233082837E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.232908896696095     
 Born           1   4.9481973027765892E-002
 Born           2   1.8056546233053975E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6196701434282925     
 Born           1   5.3057756172151034E-002
 Born           2   2.0615854365175018E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.7284231858816970     
 Born           1   4.9481973027893228E-002
 Born           2   1.8056546234049780E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.232908896692626     
 Born           1   4.9481973027894373E-002
 Born           2   1.8056546233291841E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.7229222483437692     
 Born           1   5.3057756172154066E-002
 Born           2   2.0615854366431565E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6132387766747929     
 Born           1   4.9481973027757982E-002
 Born           2   1.8056546234890045E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.232908896697626     
 Born           1   4.9481973027892125E-002
 Born           2   1.8056546233063416E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.8622392913348351     
 Born           1   4.9481973027761757E-002
 Born           2   1.8056546233545726E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6196701434285066     
 Born           1   5.3057756172159888E-002
 Born           2   2.0615854364226688E-004
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   409.94801793296415     
 Born           1   1.0963226177293967E-002
 Born           2   1.9750770639181997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   387.62722988642747     
 Born           1   5.4564089050131312E-002
 Born           2   2.1570151911849862E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7317905414751840     
 Born           1   5.0819942279511109E-002
 Born           2   1.8873681712729536E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9649503034295952     
 Born           1   5.0819942279624344E-002
 Born           2   1.8873681713206845E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.470262065889864     
 Born           1   5.0819942279499312E-002
 Born           2   1.8873681713734488E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7384715526948886     
 Born           1   5.4564089050144857E-002
 Born           2   2.1570151911574255E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9340403419258987     
 Born           1   5.0819942279621950E-002
 Born           2   1.8873681713881265E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.470262065886294     
 Born           1   5.0819942279645626E-002
 Born           2   1.8873681712430298E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9282868468048502     
 Born           1   5.4564089050136683E-002
 Born           2   2.1570151911416097E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7317905414753447     
 Born           1   5.0819942279505627E-002
 Born           2   1.8873681713719407E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.470262065891465     
 Born           1   5.0819942279626544E-002
 Born           2   1.8873681714057702E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9649503034265132     
 Born           1   5.0819942279519095E-002
 Born           2   1.8873681711292653E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7384715526951124     
 Born           1   5.4564089050128599E-002
 Born           2   2.1570151912738905E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   521.68919795912029     
 Born           1   1.0963226177293967E-002
 Born           2   1.9750770639181997E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   387.62722988642747     
 Born           1   5.4564089050131312E-002
 Born           2   2.1570151911849862E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7317905414751840     
 Born           1   5.0819942279511109E-002
 Born           2   1.8873681712729536E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9649503034295952     
 Born           1   5.0819942279624344E-002
 Born           2   1.8873681713206845E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.470262065889864     
 Born           1   5.0819942279499312E-002
 Born           2   1.8873681713734488E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7384715526948886     
 Born           1   5.4564089050144857E-002
 Born           2   2.1570151911574255E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.9340403419258987     
 Born           1   5.0819942279621950E-002
 Born           2   1.8873681713881265E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.470262065886294     
 Born           1   5.0819942279645626E-002
 Born           2   1.8873681712430298E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.9282868468048502     
 Born           1   5.4564089050136683E-002
 Born           2   2.1570151911416097E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7317905414753447     
 Born           1   5.0819942279505627E-002
 Born           2   1.8873681713719407E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.470262065891465     
 Born           1   5.0819942279626544E-002
 Born           2   1.8873681714057702E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9649503034265132     
 Born           1   5.0819942279519095E-002
 Born           2   1.8873681711292653E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7384715526951124     
 Born           1   5.4564089050128599E-002
 Born           2   2.1570151912738905E-004
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   409.56881292704873     
 Born           1   9.4173713203797305E-003
 Born           2   1.6574152331488062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   387.85252063826249     
 Born           1   5.5882787644986824E-002
 Born           2   2.2479539665937531E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8278645823272619     
 Born           1   5.1978220154916058E-002
 Born           2   1.9649978457271083E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0481922072441483     
 Born           1   5.1978220155071961E-002
 Born           2   1.9649978456323460E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.662641310672134     
 Born           1   5.1978220154918653E-002
 Born           2   1.9649978457053068E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8347767623627131     
 Born           1   5.5882787644996115E-002
 Born           2   2.2479539664293219E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.100710051803047     
 Born           1   5.1978220155071884E-002
 Born           2   1.9649978456542274E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.662641310668512     
 Born           1   5.1978220155077817E-002
 Born           2   1.9649978455818715E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.094717341296205     
 Born           1   5.5882787644995956E-002
 Born           2   2.2479539664813178E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8278645823274253     
 Born           1   5.1978220154919957E-002
 Born           2   1.9649978455981562E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.662641310673788     
 Born           1   5.1978220155071087E-002
 Born           2   1.9649978457110409E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0481922072409260     
 Born           1   5.1978220154914739E-002
 Born           2   1.9649978456591030E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8347767623629396     
 Born           1   5.5882787644995685E-002
 Born           2   2.2479539665469026E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   485.05948786929270     
 Born           1   9.4173713203797305E-003
 Born           2   1.6574152331488062E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   387.85252063826249     
 Born           1   5.5882787644986824E-002
 Born           2   2.2479539665937531E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8278645823272619     
 Born           1   5.1978220154916058E-002
 Born           2   1.9649978457271083E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0481922072441483     
 Born           1   5.1978220155071961E-002
 Born           2   1.9649978456323460E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.662641310672134     
 Born           1   5.1978220154918653E-002
 Born           2   1.9649978457053068E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8347767623627131     
 Born           1   5.5882787644996115E-002
 Born           2   2.2479539664293219E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.100710051803047     
 Born           1   5.1978220155071884E-002
 Born           2   1.9649978456542274E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.662641310668512     
 Born           1   5.1978220155077817E-002
 Born           2   1.9649978455818715E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.094717341296205     
 Born           1   5.5882787644995956E-002
 Born           2   2.2479539664813178E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8278645823274253     
 Born           1   5.1978220154919957E-002
 Born           2   1.9649978455981562E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.662641310673788     
 Born           1   5.1978220155071087E-002
 Born           2   1.9649978457110409E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0481922072409260     
 Born           1   5.1978220154914739E-002
 Born           2   1.9649978456591030E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8347767623629396     
 Born           1   5.5882787644995685E-002
 Born           2   2.2479539665469026E-004
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   407.42153879290794     
 Born           1   8.2805783037232083E-003
 Born           2   1.4005266667333718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   385.84455561017887     
 Born           1   5.6823247813703841E-002
 Born           2   2.3257690493729124E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8826902481473704     
 Born           1   5.2781343683353930E-002
 Born           2   2.0310449083807549E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0957049952133673     
 Born           1   5.2781343683499592E-002
 Born           2   2.0310449084911365E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.772479830108947     
 Born           1   5.2781343683347678E-002
 Born           2   2.0310449083874409E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8897896224961643     
 Born           1   5.6823247813707858E-002
 Born           2   2.3257690493098764E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.195894972951024     
 Born           1   5.2781343683490925E-002
 Born           2   2.0310449086009520E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.772479830105297     
 Born           1   5.2781343683489822E-002
 Born           2   2.0310449084906955E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.189699599965376     
 Born           1   5.6823247813712056E-002
 Born           2   2.3257690493366372E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8826902481475356     
 Born           1   5.2781343683342329E-002
 Born           2   2.0310449085236929E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.772479830110651     
 Born           1   5.2781343683490627E-002
 Born           2   2.0310449085470100E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0957049952100455     
 Born           1   5.2781343683348296E-002
 Born           2   2.0310449084400217E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8897896224963899     
 Born           1   5.6823247813710329E-002
 Born           2   2.3257690492791447E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   461.41829334001818     
 Born           1   8.2805783037232083E-003
 Born           2   1.4005266667333718E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   385.84455561017887     
 Born           1   5.6823247813703841E-002
 Born           2   2.3257690493729124E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8826902481473704     
 Born           1   5.2781343683353930E-002
 Born           2   2.0310449083807549E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0957049952133673     
 Born           1   5.2781343683499592E-002
 Born           2   2.0310449084911365E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.772479830108947     
 Born           1   5.2781343683347678E-002
 Born           2   2.0310449083874409E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8897896224961643     
 Born           1   5.6823247813707858E-002
 Born           2   2.3257690493098764E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.195894972951024     
 Born           1   5.2781343683490925E-002
 Born           2   2.0310449086009520E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.772479830105297     
 Born           1   5.2781343683489822E-002
 Born           2   2.0310449084906955E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.189699599965376     
 Born           1   5.6823247813712056E-002
 Born           2   2.3257690493366372E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8826902481475356     
 Born           1   5.2781343683342329E-002
 Born           2   2.0310449085236929E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.772479830110651     
 Born           1   5.2781343683490627E-002
 Born           2   2.0310449085470100E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0957049952100455     
 Born           1   5.2781343683348296E-002
 Born           2   2.0310449084400217E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8897896224963899     
 Born           1   5.6823247813710329E-002
 Born           2   2.3257690492791447E-004
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   403.39679629927110     
 Born           1   7.4870420008136202E-003
 Born           2   1.1990516413231719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   381.40282224609422     
 Born           1   5.7203426445556531E-002
 Born           2   2.3814791032507749E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8791077150808571     
 Born           1   5.3063018845502366E-002
 Born           2   2.0777405219166492E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0926236154020170     
 Born           1   5.3063018845667866E-002
 Born           2   2.0777405218674107E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.765432364823893     
 Born           1   5.3063018845500812E-002
 Born           2   2.0777405218335321E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8863246973491261     
 Born           1   5.7203426445547656E-002
 Born           2   2.3814791033136635E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.189847036148270     
 Born           1   5.3063018845658137E-002
 Born           2   2.0777405218244744E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.765432364820265     
 Born           1   5.3063018845670225E-002
 Born           2   2.0777405218550720E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.183509516323429     
 Born           1   5.7203426445543944E-002
 Born           2   2.3814791032801430E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8791077150810089     
 Born           1   5.3063018845493956E-002
 Born           2   2.0777405219617439E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.765432364825632     
 Born           1   5.3063018845662800E-002
 Born           2   2.0777405217937603E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0926236153986357     
 Born           1   5.3063018845510908E-002
 Born           2   2.0777405217890351E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8863246973493482     
 Born           1   5.7203426445548072E-002
 Born           2   2.3814791033378339E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   445.29676369173859     
 Born           1   7.4870420008136202E-003
 Born           2   1.1990516413231719E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   381.40282224609422     
 Born           1   5.7203426445556531E-002
 Born           2   2.3814791032507749E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8791077150808571     
 Born           1   5.3063018845502366E-002
 Born           2   2.0777405219166492E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0926236154020170     
 Born           1   5.3063018845667866E-002
 Born           2   2.0777405218674107E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.765432364823893     
 Born           1   5.3063018845500812E-002
 Born           2   2.0777405218335321E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8863246973491261     
 Born           1   5.7203426445547656E-002
 Born           2   2.3814791033136635E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.189847036148270     
 Born           1   5.3063018845658137E-002
 Born           2   2.0777405218244744E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.765432364820265     
 Born           1   5.3063018845670225E-002
 Born           2   2.0777405218550720E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.183509516323429     
 Born           1   5.7203426445543944E-002
 Born           2   2.3814791032801430E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8791077150810089     
 Born           1   5.3063018845493956E-002
 Born           2   2.0777405219617439E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.765432364825632     
 Born           1   5.3063018845662800E-002
 Born           2   2.0777405217937603E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0926236153986357     
 Born           1   5.3063018845510908E-002
 Born           2   2.0777405217890351E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8863246973493482     
 Born           1   5.7203426445548072E-002
 Born           2   2.3814791033378339E-004
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   396.94587081133028     
 Born           1   6.9570762804110498E-003
 Born           2   1.0448369671351582E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   374.26861872975473     
 Born           1   5.6915879245187519E-002
 Born           2   2.4086168801536211E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8082088221609318     
 Born           1   5.2727143687711864E-002
 Born           2   2.0995380303116373E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0312304959577636     
 Born           1   5.2727143687868065E-002
 Born           2   2.0995380303330039E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.623665468481562     
 Born           1   5.2727143687684323E-002
 Born           2   2.0995380304175484E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8154567012041074     
 Born           1   5.6915879245186617E-002
 Born           2   2.4086168802177609E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.067118235422491     
 Born           1   5.2727143687869106E-002
 Born           2   2.0995380303634602E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.623665468478031     
 Born           1   5.2727143687876163E-002
 Born           2   2.0995380303064594E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.060716092018312     
 Born           1   5.6915879245187102E-002
 Born           2   2.4086168801929408E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8082088221610988     
 Born           1   5.2727143687699082E-002
 Born           2   2.0995380303950881E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.623665468483310     
 Born           1   5.2727143687868148E-002
 Born           2   2.0995380304509803E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0312304959543797     
 Born           1   5.2727143687694752E-002
 Born           2   2.0995380304270886E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8154567012043241     
 Born           1   5.6915879245194187E-002
 Born           2   2.4086168801673919E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   434.39453300205622     
 Born           1   6.9570762804110498E-003
 Born           2   1.0448369671351582E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   374.26861872975473     
 Born           1   5.6915879245187519E-002
 Born           2   2.4086168801536211E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8082088221609318     
 Born           1   5.2727143687711864E-002
 Born           2   2.0995380303116373E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0312304959577636     
 Born           1   5.2727143687868065E-002
 Born           2   2.0995380303330039E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.623665468481562     
 Born           1   5.2727143687684323E-002
 Born           2   2.0995380304175484E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8154567012041074     
 Born           1   5.6915879245186617E-002
 Born           2   2.4086168802177609E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.067118235422491     
 Born           1   5.2727143687869106E-002
 Born           2   2.0995380303634602E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.623665468478031     
 Born           1   5.2727143687876163E-002
 Born           2   2.0995380303064594E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.060716092018312     
 Born           1   5.6915879245187102E-002
 Born           2   2.4086168801929408E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8082088221610988     
 Born           1   5.2727143687699082E-002
 Born           2   2.0995380303950881E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.623665468483310     
 Born           1   5.2727143687868148E-002
 Born           2   2.0995380304509803E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0312304959543797     
 Born           1   5.2727143687694752E-002
 Born           2   2.0995380304270886E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8154567012043241     
 Born           1   5.6915879245194187E-002
 Born           2   2.4086168801673919E-004
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   387.68284539645668     
 Born           1   6.6160022619599695E-003
 Born           2   9.2935478389660514E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   364.63283084301884     
 Born           1   5.5982956925834014E-002
 Born           2   2.4059557001235280E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6745344572125083     
 Born           1   5.1798229011533983E-002
 Born           2   2.0954713603241486E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9154578944474734     
 Born           1   5.1798229011712840E-002
 Born           2   2.0954713602880823E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.356260048895450     
 Born           1   5.1798229011530618E-002
 Born           2   2.0954713603577621E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6817256536465974     
 Born           1   5.5982956925839343E-002
 Born           2   2.4059557001990470E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8355707326510551     
 Born           1   5.1798229011708101E-002
 Born           2   2.0954713602990211E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.356260048892059     
 Born           1   5.1798229011707060E-002
 Born           2   2.0954713603105085E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8291842765836499     
 Born           1   5.5982956925838115E-002
 Born           2   2.4059557002226780E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6745344572126584     
 Born           1   5.1798229011540436E-002
 Born           2   2.0954713603110080E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.356260048897179     
 Born           1   5.1798229011701981E-002
 Born           2   2.0954713603147624E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9154578944441303     
 Born           1   5.1798229011538258E-002
 Born           2   2.0954713602794312E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6817256536468150     
 Born           1   5.5982956925839579E-002
 Born           2   2.4059557001524545E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   426.78917257374388     
 Born           1   6.6160022619599695E-003
 Born           2   9.2935478389660514E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   364.63283084301884     
 Born           1   5.5982956925834014E-002
 Born           2   2.4059557001235280E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6745344572125083     
 Born           1   5.1798229011533983E-002
 Born           2   2.0954713603241486E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9154578944474734     
 Born           1   5.1798229011712840E-002
 Born           2   2.0954713602880823E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.356260048895450     
 Born           1   5.1798229011530618E-002
 Born           2   2.0954713603577621E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6817256536465974     
 Born           1   5.5982956925839343E-002
 Born           2   2.4059557001990470E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.8355707326510551     
 Born           1   5.1798229011708101E-002
 Born           2   2.0954713602990211E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.356260048892059     
 Born           1   5.1798229011707060E-002
 Born           2   2.0954713603105085E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.8291842765836499     
 Born           1   5.5982956925838115E-002
 Born           2   2.4059557002226780E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6745344572126584     
 Born           1   5.1798229011540436E-002
 Born           2   2.0954713603110080E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.356260048897179     
 Born           1   5.1798229011701981E-002
 Born           2   2.0954713603147624E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9154578944441303     
 Born           1   5.1798229011538258E-002
 Born           2   2.0954713602794312E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6817256536468150     
 Born           1   5.5982956925839579E-002
 Born           2   2.4059557001524545E-004
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   375.82789287599269     
 Born           1   6.4031268822092296E-003
 Born           2   8.4472715237095804E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   353.29522360145569     
 Born           1   5.4561868860238900E-002
 Born           2   2.3782842379827326E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4959960576294131     
 Born           1   5.0425103292977815E-002
 Born           2   2.0698040966384468E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7608202174239427     
 Born           1   5.0425103293132476E-002
 Born           2   2.0698040967319150E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.999056000273532     
 Born           1   5.0425103292975899E-002
 Born           2   2.0698040966826632E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5030600111265962     
 Born           1   5.4561868860248483E-002
 Born           2   2.3782842379450252E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5262429569829195     
 Born           1   5.0425103293138235E-002
 Born           2   2.0698040967144840E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.999056000270301     
 Born           1   5.0425103293133870E-002
 Born           2   2.0698040967546440E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5199390989797941     
 Born           1   5.4561868860251127E-002
 Born           2   2.3782842378933721E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4959960576295650     
 Born           1   5.0425103292977697E-002
 Born           2   2.0698040966213391E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.999056000275251     
 Born           1   5.0425103293141274E-002
 Born           2   2.0698040966700537E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7608202174206857     
 Born           1   5.0425103292972506E-002
 Born           2   2.0698040966740625E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5030600111267995     
 Born           1   5.4561868860249205E-002
 Born           2   2.3782842378906589E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   421.29121860904911     
 Born           1   6.4031268822092296E-003
 Born           2   8.4472715237095804E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   353.29522360145569     
 Born           1   5.4561868860238900E-002
 Born           2   2.3782842379827326E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4959960576294131     
 Born           1   5.0425103292977815E-002
 Born           2   2.0698040966384468E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7608202174239427     
 Born           1   5.0425103293132476E-002
 Born           2   2.0698040967319150E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.999056000273532     
 Born           1   5.0425103292975899E-002
 Born           2   2.0698040966826632E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5030600111265962     
 Born           1   5.4561868860248483E-002
 Born           2   2.3782842379450252E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.5262429569829195     
 Born           1   5.0425103293138235E-002
 Born           2   2.0698040967144840E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.999056000270301     
 Born           1   5.0425103293133870E-002
 Born           2   2.0698040967546440E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.5199390989797941     
 Born           1   5.4561868860251127E-002
 Born           2   2.3782842378933721E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4959960576295650     
 Born           1   5.0425103292977697E-002
 Born           2   2.0698040966213391E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.999056000275251     
 Born           1   5.0425103293141274E-002
 Born           2   2.0698040966700537E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7608202174206857     
 Born           1   5.0425103292972506E-002
 Born           2   2.0698040966740625E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5030600111267995     
 Born           1   5.4561868860249205E-002
 Born           2   2.3782842378906589E-004
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   362.28533467784655     
 Born           1   6.2737027412760500E-003
 Born           2   7.8411744430876435E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   341.45773811529943     
 Born           1   5.2893497816139057E-002
 Born           2   2.3346523663053835E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2982374197797348     
 Born           1   4.8832795735307341E-002
 Born           2   2.0304809033747366E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5895302861238134     
 Born           1   4.8832795735472251E-002
 Born           2   2.0304809034270467E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.603369971007071     
 Born           1   4.8832795735300284E-002
 Born           2   2.0304809034002257E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3051326254044762     
 Born           1   5.2893497816135317E-002
 Born           2   2.3346523663727851E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1835785779154282     
 Born           1   4.8832795735470891E-002
 Born           2   2.0304809034286014E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.603369971003989     
 Born           1   4.8832795735468053E-002
 Born           2   2.0304809034176258E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1773994553783638     
 Born           1   5.2893497816132250E-002
 Born           2   2.3346523663454822E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2982374197798867     
 Born           1   4.8832795735300957E-002
 Born           2   2.0304809034833653E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.603369971008744     
 Born           1   4.8832795735467956E-002
 Born           2   2.0304809033972249E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5895302861206488     
 Born           1   4.8832795735305579E-002
 Born           2   2.0304809034362722E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3051326254046725     
 Born           1   5.2893497816137017E-002
 Born           2   2.3346523663362662E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   417.20488736365667     
 Born           1   6.2737027412760500E-003
 Born           2   7.8411744430876435E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   341.45773811529943     
 Born           1   5.2893497816139057E-002
 Born           2   2.3346523663053835E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.2982374197797348     
 Born           1   4.8832795735307341E-002
 Born           2   2.0304809033747366E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.5895302861238134     
 Born           1   4.8832795735472251E-002
 Born           2   2.0304809034270467E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.603369971007071     
 Born           1   4.8832795735300284E-002
 Born           2   2.0304809034002257E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.3051326254044762     
 Born           1   5.2893497816135317E-002
 Born           2   2.3346523663727851E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.1835785779154282     
 Born           1   4.8832795735470891E-002
 Born           2   2.0304809034286014E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.603369971003989     
 Born           1   4.8832795735468053E-002
 Born           2   2.0304809034176258E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.1773994553783638     
 Born           1   5.2893497816132250E-002
 Born           2   2.3346523663454822E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.2982374197798867     
 Born           1   4.8832795735300957E-002
 Born           2   2.0304809034833653E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.603369971008744     
 Born           1   4.8832795735467956E-002
 Born           2   2.0304809033972249E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.5895302861206488     
 Born           1   4.8832795735305579E-002
 Born           2   2.0304809034362722E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.3051326254046725     
 Born           1   5.2893497816137017E-002
 Born           2   2.3346523663362662E-004
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   348.36476420820327     
 Born           1   6.1969600166804483E-003
 Born           2   7.4187415029256086E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   330.36890715492916     
 Born           1   5.1230098203962571E-002
 Born           2   2.2853751279380073E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1072209361858434     
 Born           1   4.7255478323906898E-002
 Born           2   1.9865125995961890E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4240773484064082     
 Born           1   4.7255478324073140E-002
 Born           2   1.9865125995224923E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.221158660939341     
 Born           1   4.7255478323905649E-002
 Born           2   1.9865125994733690E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1139378036455332     
 Born           1   5.1230098203957519E-002
 Born           2   2.2853751278818595E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8525765721170622     
 Born           1   4.7255478324075811E-002
 Born           2   1.9865125995508504E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.221158660936403     
 Born           1   4.7255478324075575E-002
 Born           2   1.9865125995229094E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8465362677484460     
 Born           1   5.1230098203957561E-002
 Born           2   2.2853751278432955E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1072209361859908     
 Born           1   4.7255478323908411E-002
 Born           2   1.9865125995294244E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.221158660940967     
 Born           1   4.7255478324071475E-002
 Born           2   1.9865125996120062E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4240773484033289     
 Born           1   4.7255478323912407E-002
 Born           2   1.9865125995559575E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1139378036457126     
 Born           1   5.1230098203954341E-002
 Born           2   2.2853751278804953E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   414.14402592792970     
 Born           1   6.1969600166804483E-003
 Born           2   7.4187415029256086E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   330.36890715492916     
 Born           1   5.1230098203962571E-002
 Born           2   2.2853751279380073E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.1072209361858434     
 Born           1   4.7255478323906898E-002
 Born           2   1.9865125995961890E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.4240773484064082     
 Born           1   4.7255478324073140E-002
 Born           2   1.9865125995224923E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.221158660939341     
 Born           1   4.7255478323905649E-002
 Born           2   1.9865125994733690E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.1139378036455332     
 Born           1   5.1230098203957519E-002
 Born           2   2.2853751278818595E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.8525765721170622     
 Born           1   4.7255478324075811E-002
 Born           2   1.9865125995508504E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.221158660936403     
 Born           1   4.7255478324075575E-002
 Born           2   1.9865125995229094E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.8465362677484460     
 Born           1   5.1230098203957561E-002
 Born           2   2.2853751278432955E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.1072209361859908     
 Born           1   4.7255478323908411E-002
 Born           2   1.9865125995294244E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.221158660940967     
 Born           1   4.7255478324071475E-002
 Born           2   1.9865125996120062E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.4240773484033289     
 Born           1   4.7255478323912407E-002
 Born           2   1.9865125995559575E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.1139378036457126     
 Born           1   5.1230098203954341E-002
 Born           2   2.2853751278804953E-004
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   335.38145144260972     
 Born           1   6.1528103978942608E-003
 Born           2   7.1356365639149206E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   321.05663356114508     
 Born           1   4.9782192369670068E-002
 Born           2   2.2395652556156723E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9440684691759964     
 Born           1   4.5887684494024694E-002
 Born           2   1.9458352719899124E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2827579599080741     
 Born           1   4.5887684494196217E-002
 Born           2   1.9458352720034923E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8946933506547410     
 Born           1   4.5887684494020579E-002
 Born           2   1.9458352719818974E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9506249640253586     
 Born           1   4.9782192369670866E-002
 Born           2   2.2395652556553701E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5698481275122660     
 Born           1   4.5887684494195745E-002
 Born           2   1.9458352720545590E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8946933506519379     
 Born           1   4.5887684494195967E-002
 Born           2   1.9458352720083688E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5639360061882304     
 Born           1   4.9782192369670054E-002
 Born           2   2.2395652556153568E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9440684691761350     
 Born           1   4.5887684494027602E-002
 Born           2   1.9458352719521545E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8946933506563166     
 Born           1   4.5887684494189229E-002
 Born           2   1.9458352721072022E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2827579599050827     
 Born           1   4.5887684494028212E-002
 Born           2   1.9458352719987953E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9506249640255433     
 Born           1   4.9782192369667431E-002
 Born           2   2.2395652556708991E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   411.90670079674152     
 Born           1   6.1528103978942608E-003
 Born           2   7.1356365639149206E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   321.05663356114508     
 Born           1   4.9782192369670068E-002
 Born           2   2.2395652556156723E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.9440684691759964     
 Born           1   4.5887684494024694E-002
 Born           2   1.9458352719899124E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.2827579599080741     
 Born           1   4.5887684494196217E-002
 Born           2   1.9458352720034923E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.8946933506547410     
 Born           1   4.5887684494020579E-002
 Born           2   1.9458352719818974E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.9506249640253586     
 Born           1   4.9782192369670866E-002
 Born           2   2.2395652556553701E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.5698481275122660     
 Born           1   4.5887684494195745E-002
 Born           2   1.9458352720545590E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.8946933506519379     
 Born           1   4.5887684494195967E-002
 Born           2   1.9458352720083688E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.5639360061882304     
 Born           1   4.9782192369670054E-002
 Born           2   2.2395652556153568E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.9440684691761350     
 Born           1   4.5887684494027602E-002
 Born           2   1.9458352719521545E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.8946933506563166     
 Born           1   4.5887684494189229E-002
 Born           2   1.9458352721072022E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.2827579599050827     
 Born           1   4.5887684494028212E-002
 Born           2   1.9458352719987953E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.9506249640255433     
 Born           1   4.9782192369667431E-002
 Born           2   2.2395652556708991E-004
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   324.37672096839970     
 Born           1   6.1287381332925314E-003
 Born           2   6.9593006300734280E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   314.23305738482537     
 Born           1   4.8698644742964856E-002
 Born           2   2.2039805440842393E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8233705883647717     
 Born           1   4.4866408074749078E-002
 Born           2   1.9143198359471741E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1782112137833849     
 Born           1   4.4866408074904218E-002
 Born           2   1.9143198360702240E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6531752552894350     
 Born           1   4.4866408074754158E-002
 Born           2   1.9143198359068608E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8298047520239518     
 Born           1   4.8698644742963308E-002
 Born           2   2.2039805440333431E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3606848490869830     
 Born           1   4.4866408074900381E-002
 Born           2   1.9143198360945923E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6531752552867154     
 Born           1   4.4866408074908465E-002
 Born           2   1.9143198360480523E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3548719619617238     
 Born           1   4.8698644742964967E-002
 Born           2   2.2039805440069086E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8233705883649041     
 Born           1   4.4866408074747198E-002
 Born           2   1.9143198360065892E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6531752552909875     
 Born           1   4.4866408074906661E-002
 Born           2   1.9143198360651326E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1782112137804370     
 Born           1   4.4866408074748856E-002
 Born           2   1.9143198359183273E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8298047520241179     
 Born           1   4.8698644742965959E-002
 Born           2   2.2039805439955657E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   410.39459297148898     
 Born           1   6.1287381332925314E-003
 Born           2   6.9593006300734280E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   314.23305738482537     
 Born           1   4.8698644742964856E-002
 Born           2   2.2039805440842393E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.8233705883647717     
 Born           1   4.4866408074749078E-002
 Born           2   1.9143198359471741E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.1782112137833849     
 Born           1   4.4866408074904218E-002
 Born           2   1.9143198360702240E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.6531752552894350     
 Born           1   4.4866408074754158E-002
 Born           2   1.9143198359068608E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.8298047520239518     
 Born           1   4.8698644742963308E-002
 Born           2   2.2039805440333431E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.3606848490869830     
 Born           1   4.4866408074900381E-002
 Born           2   1.9143198360945923E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.6531752552867154     
 Born           1   4.4866408074908465E-002
 Born           2   1.9143198360480523E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.3548719619617238     
 Born           1   4.8698644742964967E-002
 Born           2   2.2039805440069086E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.8233705883649041     
 Born           1   4.4866408074747198E-002
 Born           2   1.9143198360065892E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.6531752552909875     
 Born           1   4.4866408074906661E-002
 Born           2   1.9143198360651326E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.1782112137804370     
 Born           1   4.4866408074748856E-002
 Born           2   1.9143198359183273E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.8298047520241179     
 Born           1   4.8698644742965959E-002
 Born           2   2.2039805439955657E-004
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   316.03126086931820     
 Born           1   6.1174477443627544E-003
 Born           2   6.8680718628273946E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   310.32101610476781     
 Born           1   4.8070173525780711E-002
 Born           2   2.1829187694216763E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7538190609875546     
 Born           1   4.4274807938880383E-002
 Born           2   1.8956922608112450E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1179664737191235     
 Born           1   4.4274807939042149E-002
 Born           2   1.8956922608241305E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5140004890358867     
 Born           1   4.4274807938882041E-002
 Born           2   1.8956922607824686E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7601815145745086     
 Born           1   4.8070173525775757E-002
 Born           2   2.1829187693715382E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2401540191716780     
 Born           1   4.4274807939042600E-002
 Born           2   1.8956922608119223E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5140004890331937     
 Born           1   4.4274807939038721E-002
 Born           2   1.8956922608410529E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2343997686994470     
 Born           1   4.8070173525776923E-002
 Born           2   2.1829187693647899E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7538190609876896     
 Born           1   4.4274807938880362E-002
 Born           2   1.8956922607800574E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5140004890373824     
 Born           1   4.4274807939042496E-002
 Born           2   1.8956922607059519E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1179664737162165     
 Born           1   4.4274807938879925E-002
 Born           2   1.8956922607737340E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7601815145746693     
 Born           1   4.8070173525776638E-002
 Born           2   2.1829187693803189E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   409.56371902184901     
 Born           1   6.1174477443627544E-003
 Born           2   6.8680718628273946E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   310.32101610476781     
 Born           1   4.8070173525780711E-002
 Born           2   2.1829187694216763E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.7538190609875546     
 Born           1   4.4274807938880383E-002
 Born           2   1.8956922608112450E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.1179664737191235     
 Born           1   4.4274807939042149E-002
 Born           2   1.8956922608241305E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.5140004890358867     
 Born           1   4.4274807938882041E-002
 Born           2   1.8956922607824686E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.7601815145745086     
 Born           1   4.8070173525775757E-002
 Born           2   2.1829187693715382E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.2401540191716780     
 Born           1   4.4274807939042600E-002
 Born           2   1.8956922608119223E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.5140004890331937     
 Born           1   4.4274807939038721E-002
 Born           2   1.8956922608410529E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.2343997686994470     
 Born           1   4.8070173525776923E-002
 Born           2   2.1829187693647899E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.7538190609876896     
 Born           1   4.4274807938880362E-002
 Born           2   1.8956922607800574E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.5140004890373824     
 Born           1   4.4274807939042496E-002
 Born           2   1.8956922607059519E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.1179664737162165     
 Born           1   4.4274807938879925E-002
 Born           2   1.8956922607737340E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.7601815145746693     
 Born           1   4.8070173525776638E-002
 Born           2   2.1829187693803189E-004
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   316.53684489181347     
 Born           1   6.0871404417222833E-003
 Born           2   6.5705986922126673E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   295.18984372702380     
 Born           1   4.5598010541585826E-002
 Born           2   2.0976146858343894E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4828892896587842     
 Born           1   4.1952073529770671E-002
 Born           2   1.8203933049337379E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8832888927189062     
 Born           1   4.1952073529938225E-002
 Born           2   1.8203933048462840E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9718544097999740     
 Born           1   4.1952073529773516E-002
 Born           2   1.8203933049027414E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4889652120163879     
 Born           1   4.5598010541589115E-002
 Born           2   2.0976146857609886E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7706310873289306     
 Born           1   4.1952073529936587E-002
 Born           2   1.8203933048331492E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9718544097974764     
 Born           1   4.1952073529936212E-002
 Born           2   1.8203933048489311E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7651138358549829     
 Born           1   4.5598010541588831E-002
 Born           2   2.0976146857936947E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4828892896589139     
 Born           1   4.1952073529781295E-002
 Born           2   1.8203933048342919E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9718544098014288     
 Born           1   4.1952073529926352E-002
 Born           2   1.8203933048797409E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8832888927161364     
 Born           1   4.1952073529777090E-002
 Born           2   1.8203933049296407E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4889652120165424     
 Born           1   4.5598010541584362E-002
 Born           2   2.0976146857746197E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   406.51967090123782     
 Born           1   6.0871404417222833E-003
 Born           2   6.5705986922126673E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   295.18984372702380     
 Born           1   4.5598010541585826E-002
 Born           2   2.0976146858343894E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.4828892896587842     
 Born           1   4.1952073529770671E-002
 Born           2   1.8203933049337379E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.8832888927189062     
 Born           1   4.1952073529938225E-002
 Born           2   1.8203933048462840E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.9718544097999740     
 Born           1   4.1952073529773516E-002
 Born           2   1.8203933049027414E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.4889652120163879     
 Born           1   4.5598010541589115E-002
 Born           2   2.0976146857609886E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.7706310873289306     
 Born           1   4.1952073529936587E-002
 Born           2   1.8203933048331492E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.9718544097974764     
 Born           1   4.1952073529936212E-002
 Born           2   1.8203933048489311E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.7651138358549829     
 Born           1   4.5598010541588831E-002
 Born           2   2.0976146857936947E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.4828892896589139     
 Born           1   4.1952073529781295E-002
 Born           2   1.8203933048342919E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.9718544098014288     
 Born           1   4.1952073529926352E-002
 Born           2   1.8203933048797409E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.8832888927161364     
 Born           1   4.1952073529777090E-002
 Born           2   1.8203933049296407E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.4889652120165424     
 Born           1   4.5598010541584362E-002
 Born           2   2.0976146857746197E-004
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   311.01890454702766     
 Born           1   6.0770248882773062E-003
 Born           2   6.0103984798015568E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   245.17020997504250     
 Born           1   3.7100807096022072E-002
 Born           2   1.7841541402043346E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5740567899087279     
 Born           1   3.4005147159088270E-002
 Born           2   1.5448631307769223E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0960529438078708     
 Born           1   3.4005147159223571E-002
 Born           2   1.5448631308611485E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1531661709606205     
 Born           1   3.4005147159090407E-002
 Born           2   1.5448631307748994E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5791094906666330     
 Born           1   3.7100807096022953E-002
 Born           2   1.7841541402428184E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1955386910203591     
 Born           1   3.4005147159225056E-002
 Born           2   1.5448631308207002E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1531661709586638     
 Born           1   3.4005147159224772E-002
 Born           2   1.5448631308548298E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1908905241471173     
 Born           1   3.7100807096022759E-002
 Born           2   1.7841541402672986E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5740567899088291     
 Born           1   3.4005147159093869E-002
 Born           2   1.5448631307776687E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1531661709618355     
 Born           1   3.4005147159228491E-002
 Born           2   1.5448631307895700E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0960529438055593     
 Born           1   3.4005147159086334E-002
 Born           2   1.5448631307863817E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5791094906667529     
 Born           1   3.7100807096021669E-002
 Born           2   1.7841541402734674E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   396.99349618184436     
 Born           1   6.0770248882773062E-003
 Born           2   6.0103984798015568E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   245.17020997504250     
 Born           1   3.7100807096022072E-002
 Born           2   1.7841541402043346E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.5740567899087279     
 Born           1   3.4005147159088270E-002
 Born           2   1.5448631307769223E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.0960529438078708     
 Born           1   3.4005147159223571E-002
 Born           2   1.5448631308611485E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.1531661709606205     
 Born           1   3.4005147159090407E-002
 Born           2   1.5448631307748994E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.5791094906666330     
 Born           1   3.7100807096022953E-002
 Born           2   1.7841541402428184E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.1955386910203591     
 Born           1   3.4005147159225056E-002
 Born           2   1.5448631308207002E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.1531661709586638     
 Born           1   3.4005147159224772E-002
 Born           2   1.5448631308548298E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.1908905241471173     
 Born           1   3.7100807096022759E-002
 Born           2   1.7841541402672986E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.5740567899088291     
 Born           1   3.4005147159093869E-002
 Born           2   1.5448631307776687E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.1531661709618355     
 Born           1   3.4005147159228491E-002
 Born           2   1.5448631307895700E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.0960529438055593     
 Born           1   3.4005147159086334E-002
 Born           2   1.5448631307863817E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.5791094906667529     
 Born           1   3.7100807096021669E-002
 Born           2   1.7841541402734674E-004
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   254.12188525868328     
 Born           1   6.1276380383416366E-003
 Born           2   5.8653764726167026E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   200.82189809690439     
 Born           1   2.9286894423757745E-002
 Born           2   1.4775937463716704E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7598560115534916     
 Born           1   2.6731672415778576E-002
 Born           2   1.2763681826444861E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3907760398676818     
 Born           1   2.6731672415886424E-002
 Born           2   1.2763681827428723E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5237841859558232     
 Born           1   2.6731672415775242E-002
 Born           2   1.2763681826529483E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7639283043314742     
 Born           1   2.9286894423760708E-002
 Born           2   1.4775937463536794E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7843691455368109     
 Born           1   2.6731672415884394E-002
 Born           2   1.2763681827440915E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5237841859543169     
 Born           1   2.6731672415885078E-002
 Born           2   1.2763681827604383E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7805756955246599     
 Born           1   2.9286894423765357E-002
 Born           2   1.4775937463288569E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7598560115535631     
 Born           1   2.6731672415776692E-002
 Born           2   1.2763681826911881E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5237841859568233     
 Born           1   2.6731672415881449E-002
 Born           2   1.2763681827908041E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3907760398657674     
 Born           1   2.6731672415774836E-002
 Born           2   1.2763681826555054E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7639283043315763     
 Born           1   2.9286894423762370E-002
 Born           2   1.4775937463395292E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   387.44449379165388     
 Born           1   6.1276380383416366E-003
 Born           2   5.8653764726167026E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   200.82189809690439     
 Born           1   2.9286894423757745E-002
 Born           2   1.4775937463716704E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7598560115534916     
 Born           1   2.6731672415778576E-002
 Born           2   1.2763681826444861E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3907760398676818     
 Born           1   2.6731672415886424E-002
 Born           2   1.2763681827428723E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5237841859558232     
 Born           1   2.6731672415775242E-002
 Born           2   1.2763681826529483E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7639283043314742     
 Born           1   2.9286894423760708E-002
 Born           2   1.4775937463536794E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7843691455368109     
 Born           1   2.6731672415884394E-002
 Born           2   1.2763681827440915E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5237841859543169     
 Born           1   2.6731672415885078E-002
 Born           2   1.2763681827604383E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7805756955246599     
 Born           1   2.9286894423765357E-002
 Born           2   1.4775937463288569E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7598560115535631     
 Born           1   2.6731672415776692E-002
 Born           2   1.2763681826911881E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5237841859568233     
 Born           1   2.6731672415881449E-002
 Born           2   1.2763681827908041E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3907760398657674     
 Born           1   2.6731672415774836E-002
 Born           2   1.2763681826555054E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7639283043315763     
 Born           1   2.9286894423762370E-002
 Born           2   1.4775937463395292E-004
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   198.96637065536822     
 Born           1   6.0411496300621049E-003
 Born           2   5.6256188736327287E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   203.17683421575634     
 Born           1   2.8513566173879675E-002
 Born           2   1.4665361757448030E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6533516659500473     
 Born           1   2.5969731838051940E-002
 Born           2   1.2658297259677287E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2985343402267766     
 Born           1   2.5969731838163763E-002
 Born           2   1.2658297259507661E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3107294501402826     
 Born           1   2.5969731838050639E-002
 Born           2   1.2658297259964086E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6573779116510887     
 Born           1   2.8513566173876452E-002
 Born           2   1.4665361757220280E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5998856190463089     
 Born           1   2.5969731838164770E-002
 Born           2   1.2658297259704018E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3107294501388322     
 Born           1   2.5969731838161880E-002
 Born           2   1.2658297259893691E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5961054222237667     
 Born           1   2.8513566173880487E-002
 Born           2   1.4665361757153239E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6533516659501175     
 Born           1   2.5969731838049234E-002
 Born           2   1.2658297259687871E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3107294501412925     
 Born           1   2.5969731838163732E-002
 Born           2   1.2658297259816284E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2985343402248675     
 Born           1   2.5969731838049296E-002
 Born           2   1.2658297260210863E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6573779116511891     
 Born           1   2.8513566173878679E-002
 Born           2   1.4665361757036530E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   383.34964583152038     
 Born           1   6.0411496300621049E-003
 Born           2   5.6256188736327287E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   203.17683421575634     
 Born           1   2.8513566173879675E-002
 Born           2   1.4665361757448030E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6533516659500473     
 Born           1   2.5969731838051940E-002
 Born           2   1.2658297259677287E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2985343402267766     
 Born           1   2.5969731838163763E-002
 Born           2   1.2658297259507661E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3107294501402826     
 Born           1   2.5969731838050639E-002
 Born           2   1.2658297259964086E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6573779116510887     
 Born           1   2.8513566173876452E-002
 Born           2   1.4665361757220280E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5998856190463089     
 Born           1   2.5969731838164770E-002
 Born           2   1.2658297259704018E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3107294501388322     
 Born           1   2.5969731838161880E-002
 Born           2   1.2658297259893691E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5961054222237667     
 Born           1   2.8513566173880487E-002
 Born           2   1.4665361757153239E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6533516659501175     
 Born           1   2.5969731838049234E-002
 Born           2   1.2658297259687871E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3107294501412925     
 Born           1   2.5969731838163732E-002
 Born           2   1.2658297259816284E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2985343402248675     
 Born           1   2.5969731838049296E-002
 Born           2   1.2658297260210863E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6573779116511891     
 Born           1   2.8513566173878679E-002
 Born           2   1.4665361757036530E-004
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   197.95243099582416     
 Born           1   5.8478923845806333E-003
 Born           2   5.1418972872809310E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   227.18814118127287     
 Born           1   3.0268632168981957E-002
 Born           2   1.5792819903586046E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7770377069804071     
 Born           1   2.7508127816596620E-002
 Born           2   1.3626126677139291E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4057070212067089     
 Born           1   2.7508127816727276E-002
 Born           2   1.3626126677492283E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5584396156385658     
 Born           1   2.7508127816596790E-002
 Born           2   1.3626126677495861E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7814020169709974     
 Born           1   3.0268632168974869E-002
 Born           2   1.5792819903986621E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8145090170231004     
 Born           1   2.7508127816720938E-002
 Born           2   1.3626126678196077E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5584396156370603     
 Born           1   2.7508127816728397E-002
 Born           2   1.3626126677254469E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8103722692239783     
 Born           1   3.0268632168975303E-002
 Born           2   1.5792819903724713E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7770377069804795     
 Born           1   2.7508127816598147E-002
 Born           2   1.3626126677114938E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5584396156396600     
 Born           1   2.7508127816721354E-002
 Born           2   1.3626126678020737E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4057070212046070     
 Born           1   2.7508127816598092E-002
 Born           2   1.3626126677721429E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7814020169710960     
 Born           1   3.0268632168980621E-002
 Born           2   1.5792819903861661E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   379.81438083008487     
 Born           1   5.8478923845806333E-003
 Born           2   5.1418972872809310E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   227.18814118127287     
 Born           1   3.0268632168981957E-002
 Born           2   1.5792819903586046E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7770377069804071     
 Born           1   2.7508127816596620E-002
 Born           2   1.3626126677139291E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4057070212067089     
 Born           1   2.7508127816727276E-002
 Born           2   1.3626126677492283E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5584396156385658     
 Born           1   2.7508127816596790E-002
 Born           2   1.3626126677495861E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7814020169709974     
 Born           1   3.0268632168974869E-002
 Born           2   1.5792819903986621E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8145090170231004     
 Born           1   2.7508127816720938E-002
 Born           2   1.3626126678196077E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5584396156370603     
 Born           1   2.7508127816728397E-002
 Born           2   1.3626126677254469E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8103722692239783     
 Born           1   3.0268632168975303E-002
 Born           2   1.5792819903724713E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7770377069804795     
 Born           1   2.7508127816598147E-002
 Born           2   1.3626126677114938E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5584396156396600     
 Born           1   2.7508127816721354E-002
 Born           2   1.3626126678020737E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4057070212046070     
 Born           1   2.7508127816598092E-002
 Born           2   1.3626126677721429E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7814020169710960     
 Born           1   3.0268632168980621E-002
 Born           2   1.5792819903861661E-004
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   222.62864785068263     
 Born           1   5.6702425695616615E-003
 Born           2   4.6693446677534772E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   252.85070823054224     
 Born           1   3.2156081283125970E-002
 Born           2   1.6987568615853824E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9121901882821639     
 Born           1   2.9166464619561839E-002
 Born           2   1.4652129934907145E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5228137245011593     
 Born           1   2.9166464619699375E-002
 Born           2   1.4652129935965950E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8291052857422629     
 Born           1   2.9166464619562463E-002
 Born           2   1.4652129934872638E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9169151824553263     
 Born           1   3.2156081283126567E-002
 Born           2   1.6987568616536226E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0490174180460592     
 Born           1   2.9166464619698372E-002
 Born           2   1.4652129935082024E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8291052857406926     
 Born           1   2.9166464619701508E-002
 Born           2   1.4652129935542878E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0445015282498264     
 Born           1   3.2156081283130689E-002
 Born           2   1.6987568616216826E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9121901882822536     
 Born           1   2.9166464619566387E-002
 Born           2   1.4652129934821184E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8291052857434682     
 Born           1   2.9166464619710113E-002
 Born           2   1.4652129934356490E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5228137244988833     
 Born           1   2.9166464619565804E-002
 Born           2   1.4652129934520849E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9169151824554387     
 Born           1   3.2156081283128912E-002
 Born           2   1.6987568616397551E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   376.70306336243561     
 Born           1   5.6702425695616615E-003
 Born           2   4.6693446677534772E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   252.85070823054224     
 Born           1   3.2156081283125970E-002
 Born           2   1.6987568615853824E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9121901882821639     
 Born           1   2.9166464619561839E-002
 Born           2   1.4652129934907145E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5228137245011593     
 Born           1   2.9166464619699375E-002
 Born           2   1.4652129935965950E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8291052857422629     
 Born           1   2.9166464619562463E-002
 Born           2   1.4652129934872638E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9169151824553263     
 Born           1   3.2156081283126567E-002
 Born           2   1.6987568616536226E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0490174180460592     
 Born           1   2.9166464619698372E-002
 Born           2   1.4652129935082024E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8291052857406926     
 Born           1   2.9166464619701508E-002
 Born           2   1.4652129935542878E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0445015282498264     
 Born           1   3.2156081283130689E-002
 Born           2   1.6987568616216826E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9121901882822536     
 Born           1   2.9166464619566387E-002
 Born           2   1.4652129934821184E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8291052857434682     
 Born           1   2.9166464619710113E-002
 Born           2   1.4652129934356490E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5228137244988833     
 Born           1   2.9166464619565804E-002
 Born           2   1.4652129934520849E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9169151824554387     
 Born           1   3.2156081283128912E-002
 Born           2   1.6987568616397551E-004
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   249.02484735193488     
 Born           1   5.5153426992520438E-003
 Born           2   4.2286547026948119E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   279.09600886921493     
 Born           1   3.4081521829070378E-002
 Born           2   1.8191037284832166E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0520547674010463     
 Born           1   3.0861702409756716E-002
 Born           2   1.5685970428768405E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6440019068860177     
 Born           1   3.0861702409914538E-002
 Born           2   1.5685970429307359E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1091994287291014     
 Born           1   3.0861702409757087E-002
 Born           2   1.5685970428936112E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0571447205204438     
 Born           1   3.4081521829077012E-002
 Born           2   1.8191037284812276E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2916906064744946     
 Born           1   3.0861702409918021E-002
 Born           2   1.5685970429270000E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1091994287274645     
 Born           1   3.0861702409912393E-002
 Born           2   1.5685970429752188E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2867923231680347     
 Born           1   3.4081521829069455E-002
 Born           2   1.8191037284725361E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0520547674011334     
 Born           1   3.0861702409761497E-002
 Born           2   1.5685970428798871E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1091994287304106     
 Born           1   3.0861702409919325E-002
 Born           2   1.5685970428368210E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6440019068835467     
 Born           1   3.0861702409756431E-002
 Born           2   1.5685970429514068E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0571447205205438     
 Born           1   3.4081521829073508E-002
 Born           2   1.8191037284779913E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   374.37622975192255     
 Born           1   5.5153426992520438E-003
 Born           2   4.2286547026948119E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   279.09600886921493     
 Born           1   3.4081521829070378E-002
 Born           2   1.8191037284832166E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0520547674010463     
 Born           1   3.0861702409756716E-002
 Born           2   1.5685970428768405E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6440019068860177     
 Born           1   3.0861702409914538E-002
 Born           2   1.5685970429307359E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1091994287291014     
 Born           1   3.0861702409757087E-002
 Born           2   1.5685970428936112E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0571447205204438     
 Born           1   3.4081521829077012E-002
 Born           2   1.8191037284812276E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2916906064744946     
 Born           1   3.0861702409918021E-002
 Born           2   1.5685970429270000E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1091994287274645     
 Born           1   3.0861702409912393E-002
 Born           2   1.5685970429752188E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2867923231680347     
 Born           1   3.4081521829069455E-002
 Born           2   1.8191037284725361E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0520547674011334     
 Born           1   3.0861702409761497E-002
 Born           2   1.5685970428798871E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1091994287304106     
 Born           1   3.0861702409919325E-002
 Born           2   1.5685970428368210E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6440019068835467     
 Born           1   3.0861702409756431E-002
 Born           2   1.5685970429514068E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0571447205205438     
 Born           1   3.4081521829073508E-002
 Born           2   1.8191037284779913E-004
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   276.07771218477501     
 Born           1   5.3904453860654433E-003
 Born           2   3.8479421017861154E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   304.06309728612672     
 Born           1   3.5880217284546052E-002
 Born           2   1.9303628114805457E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1843408843546142     
 Born           1   3.2448135602700573E-002
 Born           2   1.6642003508604618E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7586223844119462     
 Born           1   3.2448135602867752E-002
 Born           2   1.6642003509825289E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3741099392090170     
 Born           1   3.2448135602706332E-002
 Born           2   1.6642003508400679E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1897690887662322     
 Born           1   3.5880217284553796E-002
 Born           2   1.9303628114004308E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5212051806242357     
 Born           1   3.2448135602869452E-002
 Born           2   1.6642003509819824E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3741099392073535     
 Born           1   3.2448135602871367E-002
 Born           2   1.6642003508987092E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5159535529659491     
 Born           1   3.5880217284557842E-002
 Born           2   1.9303628113895451E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1843408843546874     
 Born           1   3.2448135602705770E-002
 Born           2   1.6642003508729239E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3741099392103999     
 Born           1   3.2448135602863915E-002
 Born           2   1.6642003510059116E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7586223844092905     
 Born           1   3.2448135602701982E-002
 Born           2   1.6642003509281737E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1897690887663503     
 Born           1   3.5880217284557835E-002
 Born           2   1.9303628113880288E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   372.41035284479904     
 Born           1   5.3904453860654433E-003
 Born           2   3.8479421017861154E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   304.06309728612672     
 Born           1   3.5880217284546052E-002
 Born           2   1.9303628114805457E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1843408843546142     
 Born           1   3.2448135602700573E-002
 Born           2   1.6642003508604618E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7586223844119462     
 Born           1   3.2448135602867752E-002
 Born           2   1.6642003509825289E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3741099392090170     
 Born           1   3.2448135602706332E-002
 Born           2   1.6642003508400679E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1897690887662322     
 Born           1   3.5880217284553796E-002
 Born           2   1.9303628114004308E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5212051806242357     
 Born           1   3.2448135602869452E-002
 Born           2   1.6642003509819824E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3741099392073535     
 Born           1   3.2448135602871367E-002
 Born           2   1.6642003508987092E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5159535529659491     
 Born           1   3.5880217284557842E-002
 Born           2   1.9303628113895451E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1843408843546874     
 Born           1   3.2448135602705770E-002
 Born           2   1.6642003508729239E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3741099392103999     
 Born           1   3.2448135602863915E-002
 Born           2   1.6642003510059116E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7586223844092905     
 Born           1   3.2448135602701982E-002
 Born           2   1.6642003509281737E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1897690887663503     
 Born           1   3.5880217284557835E-002
 Born           2   1.9303628113880288E-004
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   301.92649931352287     
 Born           1   5.3021481336295081E-003
 Born           2   3.5619848246373952E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   325.09520203534368     
 Born           1   3.7319376046891124E-002
 Born           2   2.0186544103365656E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2912828164108392     
 Born           1   3.3719267829983850E-002
 Born           2   1.7400838985508844E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8512823323304315     
 Born           1   3.3719267830145352E-002
 Born           2   1.7400838987158791E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5882624824895437     
 Born           1   3.3719267829976647E-002
 Born           2   1.7400838985901212E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2969796793507684     
 Born           1   3.7319376046896981E-002
 Born           2   2.0186544103113167E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7067413138085845     
 Born           1   3.3719267830148204E-002
 Born           2   1.7400838986709146E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5882624824878171     
 Born           1   3.3719267830145436E-002
 Born           2   1.7400838986797080E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7012097901734560     
 Born           1   3.7319376046896759E-002
 Born           2   2.0186544102885424E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2912828164109369     
 Born           1   3.3719267829981699E-002
 Born           2   1.7400838985967662E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5882624824909808     
 Born           1   3.3719267830136380E-002
 Born           2   1.7400838987384040E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8512823323276617     
 Born           1   3.3719267829971131E-002
 Born           2   1.7400838986287746E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2969796793508439     
 Born           1   3.7319376046892630E-002
 Born           2   2.0186544103619248E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   371.08935775461777     
 Born           1   5.3021481336295081E-003
 Born           2   3.5619848246373952E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   325.09520203534368     
 Born           1   3.7319376046891124E-002
 Born           2   2.0186544103365656E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.2912828164108392     
 Born           1   3.3719267829983850E-002
 Born           2   1.7400838985508844E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8512823323304315     
 Born           1   3.3719267830145352E-002
 Born           2   1.7400838987158791E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.5882624824895437     
 Born           1   3.3719267829976647E-002
 Born           2   1.7400838985901212E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.2969796793507684     
 Born           1   3.7319376046896981E-002
 Born           2   2.0186544103113167E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7067413138085845     
 Born           1   3.3719267830148204E-002
 Born           2   1.7400838986709146E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.5882624824878171     
 Born           1   3.3719267830145436E-002
 Born           2   1.7400838986797080E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7012097901734560     
 Born           1   3.7319376046896759E-002
 Born           2   2.0186544102885424E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.2912828164109369     
 Born           1   3.3719267829981699E-002
 Born           2   1.7400838985967662E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.5882624824909808     
 Born           1   3.3719267830136380E-002
 Born           2   1.7400838987384040E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8512823323276617     
 Born           1   3.3719267829971131E-002
 Born           2   1.7400838986287746E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.2969796793508439     
 Born           1   3.7319376046892630E-002
 Born           2   2.0186544103619248E-004
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   323.90315499097005     
 Born           1   5.2555081373277532E-003
 Born           2   3.4063219708712710E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   339.21421565837778     
 Born           1   3.8144905086179466E-002
 Born           2   2.0689582046364921E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3532107329582530     
 Born           1   3.4449301717282964E-002
 Born           2   1.7833249069956127E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9049393737523825     
 Born           1   3.4449301717466803E-002
 Born           2   1.7833249070397359E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7122712613330524     
 Born           1   3.4449301717281638E-002
 Born           2   1.7833249070204677E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3590605299176444     
 Born           1   3.8144905086177114E-002
 Born           2   2.0689582045939310E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8141778601564189     
 Born           1   3.4449301717471917E-002
 Born           2   1.7833249070302814E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7122712613313489     
 Born           1   3.4449301717465033E-002
 Born           2   1.7833249070013635E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8084874178227333     
 Born           1   3.8144905086178127E-002
 Born           2   2.0689582045768407E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3532107329583312     
 Born           1   3.4449301717287557E-002
 Born           2   1.7833249069653501E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7122712613345037     
 Born           1   3.4449301717453647E-002
 Born           2   1.7833249070865208E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9049393737495355     
 Born           1   3.4449301717285934E-002
 Born           2   1.7833249069722305E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3590605299177443     
 Born           1   3.8144905086174755E-002
 Born           2   2.0689582045784453E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   370.58238776164785     
 Born           1   5.2555081373277532E-003
 Born           2   3.4063219708712710E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   339.21421565837778     
 Born           1   3.8144905086179466E-002
 Born           2   2.0689582046364921E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.3532107329582530     
 Born           1   3.4449301717282964E-002
 Born           2   1.7833249069956127E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9049393737523825     
 Born           1   3.4449301717466803E-002
 Born           2   1.7833249070397359E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.7122712613330524     
 Born           1   3.4449301717281638E-002
 Born           2   1.7833249070204677E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.3590605299176444     
 Born           1   3.8144905086177114E-002
 Born           2   2.0689582045939310E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8141778601564189     
 Born           1   3.4449301717471917E-002
 Born           2   1.7833249070302814E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.7122712613313489     
 Born           1   3.4449301717465033E-002
 Born           2   1.7833249070013635E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8084874178227333     
 Born           1   3.8144905086178127E-002
 Born           2   2.0689582045768407E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.3532107329583312     
 Born           1   3.4449301717287557E-002
 Born           2   1.7833249069653501E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.7122712613345037     
 Born           1   3.4449301717453647E-002
 Born           2   1.7833249070865208E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9049393737495355     
 Born           1   3.4449301717285934E-002
 Born           2   1.7833249069722305E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.3590605299177443     
 Born           1   3.8144905086174755E-002
 Born           2   2.0689582045784453E-004
 end RHOVAL
10.11.2023 12:23:40:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:23:40:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.88720170
          p =  0.94341822
          d =  9.98902993
          ns   9.98902993
          -------------------
          TOT 11.81586080
   ==========================
      2   s =  0.71251504
          p =  0.70496232
          d =  9.55271811
          ns   9.55271811
          -------------------
          TOT 10.96544048
   ==========================
      3   s =  0.71251974
          p =  0.70495462
          d =  9.55272315
          ns   9.55272315
          -------------------
          TOT 10.96544232
   ==========================
      4   s =  0.71251974
          p =  0.70495462
          d =  9.55272315
          ns   9.55272315
          -------------------
          TOT 10.96544232
   ==========================
      5   s =  0.71251974
          p =  0.70495462
          d =  9.55272315
          ns   9.55272315
          -------------------
          TOT 10.96544232
   ==========================
      6   s =  0.71251504
          p =  0.70496232
          d =  9.55271811
          ns   9.55271811
          -------------------
          TOT 10.96544048
   ==========================
      7   s =  0.71251974
          p =  0.70495462
          d =  9.55272315
          ns   9.55272315
          -------------------
          TOT 10.96544232
   ==========================
      8   s =  0.71251974
          p =  0.70495462
          d =  9.55272315
          ns   9.55272315
          -------------------
          TOT 10.96544232
   ==========================
      9   s =  0.71251504
          p =  0.70496232
          d =  9.55271811
          ns   9.55271811
          -------------------
          TOT 10.96544048
   ==========================
     10   s =  0.71251974
          p =  0.70495462
          d =  9.55272315
          ns   9.55272315
          -------------------
          TOT 10.96544232
   ==========================
     11   s =  0.71251974
          p =  0.70495462
          d =  9.55272315
          ns   9.55272315
          -------------------
          TOT 10.96544232
   ==========================
     12   s =  0.71251974
          p =  0.70495462
          d =  9.55272315
          ns   9.55272315
          -------------------
          TOT 10.96544232
   ==========================
     13   s =  0.71251504
          p =  0.70496232
          d =  9.55271811
          ns   9.55271811
          -------------------
          TOT 10.96544048

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

10.11.2023 12:23:40:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:23:40:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   30.000000         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 12:23:40:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:40:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.815861
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.184139

  Atom    2 charge in wigner seitz cell =   28.965440
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.034560

  Atom    3 charge in wigner seitz cell =   28.965442
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.034558

  Atom    4 charge in wigner seitz cell =   28.965442
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.034558

  Atom    5 charge in wigner seitz cell =   28.965442
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.034558

  Atom    6 charge in wigner seitz cell =   28.965440
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.034560

  Atom    7 charge in wigner seitz cell =   28.965442
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.034558

  Atom    8 charge in wigner seitz cell =   28.965442
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.034558

  Atom    9 charge in wigner seitz cell =   28.965440
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.034560

  Atom   10 charge in wigner seitz cell =   28.965442
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.034558

  Atom   11 charge in wigner seitz cell =   28.965442
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.034558

  Atom   12 charge in wigner seitz cell =   28.965442
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.034558

  Atom   13 charge in wigner seitz cell =   28.965440
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.034560

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:23:40:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:40:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:40:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:40:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:23:40:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:40:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:40:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:40:  >>>>>>>>>>>>>>>>>>>>> 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 12:23:41:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:41:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:41:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:41:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:41:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:41:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  1.9100D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  5.7614D-02
      rms-error for atom  2 :v+ + v- =  1.8429D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  5.4506D-02
      rms-error for atom  3 :v+ + v- =  1.8432D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  5.4511D-02
      rms-error for atom  4 :v+ + v- =  1.8432D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  5.4511D-02
      rms-error for atom  5 :v+ + v- =  1.8432D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  5.4511D-02
      rms-error for atom  6 :v+ + v- =  1.8429D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  5.4506D-02
      rms-error for atom  7 :v+ + v- =  1.8432D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  5.4511D-02
      rms-error for atom  8 :v+ + v- =  1.8432D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  5.4511D-02
      rms-error for atom  9 :v+ + v- =  1.8429D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  5.4506D-02
      rms-error for atom 10 :v+ + v- =  1.8432D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  5.4511D-02
      rms-error for atom 11 :v+ + v- =  1.8432D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  5.4511D-02
      rms-error for atom 12 :v+ + v- =  1.8432D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  5.4511D-02
      rms-error for atom 13 :v+ + v- =  1.8429D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  5.4506D-02
      ITERATION   2 average rms-error : v+ + v- =  5.7790D-02
10.11.2023 12:23:41:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:41:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   7.5970969272001383E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   2.0315745758562986E-015
 cutting pot. ispin           1 iatom           1 ilm           4 rms   8.9796528172296682E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   9.8232334343476731E-017
 cutting pot. ispin           1 iatom           1 ilm           6 rms   4.2776799033747703E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   1.9717368925552378E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   2.5995016672471266E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   8.9619781576475040E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   9.5695981611199382E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.3342845722818982E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.3778050787752198E-016
 cutting pot. ispin           1 iatom           1 ilm          13 rms   2.2305435674014517E-016
 cutting pot. ispin           1 iatom           1 ilm          14 rms   1.1626387673396671E-016
 cutting pot. ispin           1 iatom           1 ilm          15 rms   7.5214976709109427E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   1.3789829519158490E-016
 cutting pot. ispin           1 iatom           1 ilm          17 rms   2.9627157658197084E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   4.1759116721751774E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   2.6162457121965061E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   1.6415943267659893E-017
 cutting pot. ispin           1 iatom           1 ilm          22 rms   9.5730430978480761E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   6.0793580954320494E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   2.5270244834038513E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   1.7320711629498845E-016
 cutting pot. ispin           1 iatom           2 ilm           6 rms   1.3944213412064707E-016
 cutting pot. ispin           1 iatom           2 ilm           8 rms   4.7455747983785892E-017
 cutting pot. ispin           1 iatom           2 ilm           9 rms   1.8637309562161344E-016
 cutting pot. ispin           1 iatom           2 ilm          10 rms   7.5200186630193684E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   1.9928881610431061E-017
 cutting pot. ispin           1 iatom           2 ilm          12 rms   6.0480260120107968E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   3.1368618947401146E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   6.0480260120167101E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   6.0899422743552306E-017
 cutting pot. ispin           1 iatom           2 ilm          16 rms   7.5200186630032507E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   1.8458163768253393E-015
 cutting pot. ispin           1 iatom           2 ilm          18 rms   1.3591180481431000E-017
 cutting pot. ispin           1 iatom           2 ilm          19 rms   3.3363563155151398E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   8.6918033965402599E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   7.5957953725099234E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   5.8365005464443768E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   9.5507025270655317E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms   4.9303725647552482E-017
 cutting pot. ispin           1 iatom           3 ilm           5 rms   2.0842773787653120E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   6.5352828604201236E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   5.3628941745501718E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   9.2991111935432087E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   1.5216543705699088E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   3.1976279304940852E-017
 cutting pot. ispin           1 iatom           3 ilm          12 rms   1.2996330773037873E-017
 cutting pot. ispin           1 iatom           3 ilm          13 rms   8.1058045146105374E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   6.8533593860924721E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   5.2299777287214170E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   6.7956544573240523E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   7.2912094470761101E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   1.9055148999236822E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   5.6009264877561139E-018
 cutting pot. ispin           1 iatom           3 ilm          20 rms   5.1388198204391505E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   1.1792123486705560E-004
 cutting pot. ispin           1 iatom           3 ilm          23 rms   2.7919562131622794E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   3.1208586564617072E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   5.7812147145454448E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   8.7509810592941988E-017
 cutting pot. ispin           1 iatom           4 ilm           7 rms   5.3628941745416674E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   2.2845386148238066E-016
 cutting pot. ispin           1 iatom           4 ilm           9 rms   9.2991111935396102E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   6.7956544573237433E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   4.0863631322534063E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   6.8533593860936994E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   8.1058045146083593E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   5.3391996138450755E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   5.2299777287100383E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   5.4580416148990160E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   9.3706942402103400E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   3.1208586564701585E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   8.2574570785035442E-018
 cutting pot. ispin           1 iatom           4 ilm          20 rms   1.1792123487735750E-004
 cutting pot. ispin           1 iatom           4 ilm          22 rms   1.0398660547507752E-017
 cutting pot. ispin           1 iatom           4 ilm          23 rms   2.7919562131614294E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   3.2144241728778472E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   7.7410454738025749E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   5.1123762105052275E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.9588158438369840E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   5.3628941745540977E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   9.2991111935410761E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   9.7363946166052724E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   2.6846854343862884E-017
 cutting pot. ispin           1 iatom           5 ilm          12 rms   1.1693027925683311E-016
 cutting pot. ispin           1 iatom           5 ilm          13 rms   8.1058045146112118E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   6.8533593860926130E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   5.2299777287211134E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   6.7956544573230266E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   7.3461009844937256E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   2.6475497317807549E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   5.2809811139043705E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   9.4547705887194278E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   1.1792123486706164E-004
 cutting pot. ispin           1 iatom           5 ilm          23 rms   2.7919562131621033E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   3.1208586564616730E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   1.4676321225070818E-015
 cutting pot. ispin           1 iatom           6 ilm           6 rms   1.6339412427578681E-016
 cutting pot. ispin           1 iatom           6 ilm           8 rms   3.1712722295726529E-016
 cutting pot. ispin           1 iatom           6 ilm           9 rms   3.4314261217521632E-016
 cutting pot. ispin           1 iatom           6 ilm          10 rms   7.5200186630192437E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   1.6057457071083332E-017
 cutting pot. ispin           1 iatom           6 ilm          12 rms   6.0480260120112544E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   1.6235511077070074E-016
 cutting pot. ispin           1 iatom           6 ilm          14 rms   6.0480260120166808E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   3.1712049713953066E-017
 cutting pot. ispin           1 iatom           6 ilm          16 rms   7.5200186630027129E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   1.8380169726826410E-015
 cutting pot. ispin           1 iatom           6 ilm          18 rms   1.9503534465610235E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   3.3363563155151344E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   5.6330631521810401E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   1.2047646469539836E-017
 cutting pot. ispin           1 iatom           6 ilm          23 rms   9.7757555990013219E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   2.9967149359908855E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   6.1745004442448463E-017
 cutting pot. ispin           1 iatom           7 ilm           5 rms   1.6941170750450128E-016
 cutting pot. ispin           1 iatom           7 ilm           7 rms   5.3628941745455878E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   2.1012552162048230E-016
 cutting pot. ispin           1 iatom           7 ilm           9 rms   9.2991111935378636E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   6.7956544573226211E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   7.9653034967835453E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   6.8533593860940160E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   8.1058045146092071E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   9.2341061810608347E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   5.2299777287098225E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   8.4985475564294962E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   7.0224296968342596E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   3.1208586564701471E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   1.9619744571081305E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   1.1792123487736472E-004
 cutting pot. ispin           1 iatom           7 ilm          22 rms   1.2369660610930754E-017
 cutting pot. ispin           1 iatom           7 ilm          23 rms   2.7919562131612641E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   2.8539913225584931E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   7.9675376024968472E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   1.0621341340300880E-016
 cutting pot. ispin           1 iatom           8 ilm           7 rms   5.3628941745406525E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   1.7486132012115427E-016
 cutting pot. ispin           1 iatom           8 ilm           9 rms   9.2991111935380500E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   6.7956544573236023E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   2.1722443295275915E-017
 cutting pot. ispin           1 iatom           8 ilm          12 rms   6.8533593860938566E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   8.1058045146082649E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   6.4348504411393529E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   5.2299777287091015E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   6.8272196826204180E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   1.9726065927722393E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   3.1208586564701520E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   1.0723276712791949E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   1.1792123487735429E-004
 cutting pot. ispin           1 iatom           8 ilm          22 rms   1.2484600838540517E-017
 cutting pot. ispin           1 iatom           8 ilm          23 rms   2.7919562131610001E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   1.5889731386575840E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   9.6779823389791358E-016
 cutting pot. ispin           1 iatom           9 ilm           6 rms   3.5521051615791357E-016
 cutting pot. ispin           1 iatom           9 ilm           8 rms   3.5877394050939919E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   2.9710667370092927E-016
 cutting pot. ispin           1 iatom           9 ilm          10 rms   7.5200186630193847E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   2.6547929954809586E-017
 cutting pot. ispin           1 iatom           9 ilm          12 rms   6.0480260120118648E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   1.0484294121091073E-016
 cutting pot. ispin           1 iatom           9 ilm          14 rms   6.0480260120163219E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   1.0548575561152766E-016
 cutting pot. ispin           1 iatom           9 ilm          16 rms   7.5200186630028224E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   1.8433719950168815E-015
 cutting pot. ispin           1 iatom           9 ilm          18 rms   3.4021294810686938E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   3.3363563155150601E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   1.2440689657761223E-017
 cutting pot. ispin           1 iatom           9 ilm          22 rms   3.3665513514009652E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   7.8837506893863681E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.5064920189589721E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   6.6899415833420817E-017
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.8372206914370344E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   6.2312237839271326E-017
 cutting pot. ispin           1 iatom          10 ilm           7 rms   5.3628941745513948E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   9.2991111935387754E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   1.1982526178955118E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   4.9940793180488211E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   2.8901820790377550E-017
 cutting pot. ispin           1 iatom          10 ilm          13 rms   8.1058045146111413E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   6.8533593860921837E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   5.2299777287197256E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   6.7956544573232467E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   2.4952822205798254E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   7.0742875959227452E-018
 cutting pot. ispin           1 iatom          10 ilm          19 rms   5.1677091996931533E-018
 cutting pot. ispin           1 iatom          10 ilm          20 rms   5.0997857855177366E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   1.1792123486706114E-004
 cutting pot. ispin           1 iatom          10 ilm          23 rms   2.7919562131615796E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   3.1208586564617863E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   2.7922453360466781E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   4.7968493499554202E-017
 cutting pot. ispin           1 iatom          11 ilm           7 rms   5.3628941745456583E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   1.7556708845865941E-016
 cutting pot. ispin           1 iatom          11 ilm           9 rms   9.2991111935383677E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   6.7956544573236901E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   1.6750471894382293E-017
 cutting pot. ispin           1 iatom          11 ilm          12 rms   6.8533593860939769E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   8.1058045146095649E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   7.1272975178974018E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   5.2299777287094105E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   5.6555592532976068E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   2.3568073312215567E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   3.1208586564700729E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   1.4805237463249178E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   1.1792123487735808E-004
 cutting pot. ispin           1 iatom          11 ilm          22 rms   6.3772505565267182E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   2.7919562131610863E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   1.8400208995383634E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   8.8052154269091378E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   4.1988647149619806E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   1.1743069554264851E-016
 cutting pot. ispin           1 iatom          12 ilm           7 rms   5.3628941745551733E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   9.2991111935394454E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   1.0718161743281998E-016
 cutting pot. ispin           1 iatom          12 ilm          11 rms   3.2063668050573576E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   1.5310471954084250E-016
 cutting pot. ispin           1 iatom          12 ilm          13 rms   8.1058045146121908E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   6.8533593860924428E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   5.2299777287201723E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   6.7956544573230960E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   2.5883470520252150E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   9.8863593275174048E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   4.4673494127599064E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   5.6252314826860454E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   1.1792123486706412E-004
 cutting pot. ispin           1 iatom          12 ilm          23 rms   2.7919562131615498E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   3.1208586564616941E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   1.8918667526863892E-015
 cutting pot. ispin           1 iatom          13 ilm           6 rms   3.4911091481733023E-016
 cutting pot. ispin           1 iatom          13 ilm           8 rms   3.4985149409736359E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms   5.1654272309822104E-016
 cutting pot. ispin           1 iatom          13 ilm          10 rms   7.5200186630195094E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   2.7813580014393499E-017
 cutting pot. ispin           1 iatom          13 ilm          12 rms   6.0480260120116273E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   2.0802692390252420E-016
 cutting pot. ispin           1 iatom          13 ilm          14 rms   6.0480260120159023E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   1.6340286548774830E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   7.5200186630026088E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   1.8355049782975568E-015
 cutting pot. ispin           1 iatom          13 ilm          18 rms   3.1457951028518897E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   3.3363563155151111E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   1.3619140725813759E-017
 cutting pot. ispin           1 iatom          13 ilm          22 rms   1.1903047965084026E-017
 cutting pot. ispin           1 iatom          13 ilm          23 rms   1.3119427345647986E-016
 cutting pot. ispin           1 iatom          13 ilm          24 rms   3.3188241030155527E-017
10.11.2023 12:23:41:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:41:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:41:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:41:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1584.43800754 p =  -472.78418400

       valence  contribution :  s =    -0.42162050 p =    -0.27939613
                                d =    -5.51635811
                                ns      0.00152786
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -2063.43803841
                                   band energy per atom :   -6.2158468830

     coulomb  contribution :   0   1545.58513474  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00004402
     --------------------------------------------------------------------
     tot. coulomb contribution :   1545.58517876

     ex.-cor. contribution :   0   -137.99859650  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00201752
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -137.99657898

     eff. pot. contribution     :  -2935.82356510
     total double counting contribution                 :  -1528.23496532

   Total contribution of atom  1 = -3591.67300373
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.11085919 p =  -429.64428185

       valence  contribution :  s =    -0.28358782 p =    -0.19759804
                                d =    -1.88662089
                                ns      0.00173332
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.12121447
                                   band energy per atom :   -2.3660734302

     coulomb  contribution :   0   1424.34684599  1     -0.00033878
                               2      0.00000470  3      0.00000902
                               4      0.00008237
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.34660329

     ex.-cor. contribution :   0   -130.15630710  1     -0.00009847
                               2     -0.00000872  3      0.00000041
                               4      0.00233451
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.15407937

     eff. pot. contribution     :  -2702.54886344
     total double counting contribution                 :  -1408.35633951

   Total contribution of atom  2 = -3309.47755398
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.11086140 p =  -429.64428198

       valence  contribution :  s =    -0.28358624 p =    -0.19759016
                                d =    -1.88660694
                                ns      0.00173343
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.12119330
                                   band energy per atom :   -2.3660499126

     coulomb  contribution :   0   1424.34752644  1     -0.00033884
                               2      0.00000498  3      0.00000901
                               4      0.00008239
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.34728399

     ex.-cor. contribution :   0   -130.15633557  1     -0.00009852
                               2     -0.00000882  3      0.00000041
                               4      0.00233461
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.15410788

     eff. pot. contribution     :  -2702.54953016
     total double counting contribution                 :  -1408.35635405

   Total contribution of atom  3 = -3309.47754735
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.11086140 p =  -429.64428198

       valence  contribution :  s =    -0.28358624 p =    -0.19759016
                                d =    -1.88660694
                                ns      0.00173343
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.12119330
                                   band energy per atom :   -2.3660499126

     coulomb  contribution :   0   1424.34752644  1     -0.00033884
                               2      0.00000498  3      0.00000901
                               4      0.00008239
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.34728399

     ex.-cor. contribution :   0   -130.15633557  1     -0.00009852
                               2     -0.00000882  3      0.00000041
                               4      0.00233461
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.15410788

     eff. pot. contribution     :  -2702.54953016
     total double counting contribution                 :  -1408.35635405

   Total contribution of atom  4 = -3309.47754735
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.11086140 p =  -429.64428198

       valence  contribution :  s =    -0.28358624 p =    -0.19759016
                                d =    -1.88660694
                                ns      0.00173343
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.12119330
                                   band energy per atom :   -2.3660499126

     coulomb  contribution :   0   1424.34752644  1     -0.00033884
                               2      0.00000498  3      0.00000901
                               4      0.00008239
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.34728399

     ex.-cor. contribution :   0   -130.15633557  1     -0.00009852
                               2     -0.00000882  3      0.00000041
                               4      0.00233461
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.15410788

     eff. pot. contribution     :  -2702.54953016
     total double counting contribution                 :  -1408.35635405

   Total contribution of atom  5 = -3309.47754735
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.11085919 p =  -429.64428185

       valence  contribution :  s =    -0.28358782 p =    -0.19759804
                                d =    -1.88662089
                                ns      0.00173332
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.12121447
                                   band energy per atom :   -2.3660734302

     coulomb  contribution :   0   1424.34684599  1     -0.00033878
                               2      0.00000470  3      0.00000902
                               4      0.00008237
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.34660329

     ex.-cor. contribution :   0   -130.15630710  1     -0.00009847
                               2     -0.00000872  3      0.00000041
                               4      0.00233451
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.15407937

     eff. pot. contribution     :  -2702.54886344
     total double counting contribution                 :  -1408.35633951

   Total contribution of atom  6 = -3309.47755398
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.11086140 p =  -429.64428198

       valence  contribution :  s =    -0.28358624 p =    -0.19759016
                                d =    -1.88660694
                                ns      0.00173343
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.12119330
                                   band energy per atom :   -2.3660499126

     coulomb  contribution :   0   1424.34752644  1     -0.00033884
                               2      0.00000498  3      0.00000901
                               4      0.00008239
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.34728399

     ex.-cor. contribution :   0   -130.15633557  1     -0.00009852
                               2     -0.00000882  3      0.00000041
                               4      0.00233461
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.15410788

     eff. pot. contribution     :  -2702.54953016
     total double counting contribution                 :  -1408.35635405

   Total contribution of atom  7 = -3309.47754735
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.11086140 p =  -429.64428198

       valence  contribution :  s =    -0.28358624 p =    -0.19759016
                                d =    -1.88660694
                                ns      0.00173343
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.12119330
                                   band energy per atom :   -2.3660499126

     coulomb  contribution :   0   1424.34752644  1     -0.00033884
                               2      0.00000498  3      0.00000901
                               4      0.00008239
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.34728399

     ex.-cor. contribution :   0   -130.15633557  1     -0.00009852
                               2     -0.00000882  3      0.00000041
                               4      0.00233461
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.15410788

     eff. pot. contribution     :  -2702.54953016
     total double counting contribution                 :  -1408.35635405

   Total contribution of atom  8 = -3309.47754735
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.11085919 p =  -429.64428185

       valence  contribution :  s =    -0.28358782 p =    -0.19759804
                                d =    -1.88662089
                                ns      0.00173332
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.12121447
                                   band energy per atom :   -2.3660734302

     coulomb  contribution :   0   1424.34684599  1     -0.00033878
                               2      0.00000470  3      0.00000902
                               4      0.00008237
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.34660329

     ex.-cor. contribution :   0   -130.15630710  1     -0.00009847
                               2     -0.00000872  3      0.00000041
                               4      0.00233451
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.15407937

     eff. pot. contribution     :  -2702.54886344
     total double counting contribution                 :  -1408.35633951

   Total contribution of atom  9 = -3309.47755398
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.11086140 p =  -429.64428198

       valence  contribution :  s =    -0.28358624 p =    -0.19759016
                                d =    -1.88660694
                                ns      0.00173343
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.12119330
                                   band energy per atom :   -2.3660499126

     coulomb  contribution :   0   1424.34752644  1     -0.00033884
                               2      0.00000498  3      0.00000901
                               4      0.00008239
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.34728399

     ex.-cor. contribution :   0   -130.15633557  1     -0.00009852
                               2     -0.00000882  3      0.00000041
                               4      0.00233461
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.15410788

     eff. pot. contribution     :  -2702.54953016
     total double counting contribution                 :  -1408.35635405

   Total contribution of atom 10 = -3309.47754735
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.11086140 p =  -429.64428198

       valence  contribution :  s =    -0.28358624 p =    -0.19759016
                                d =    -1.88660694
                                ns      0.00173343
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.12119330
                                   band energy per atom :   -2.3660499126

     coulomb  contribution :   0   1424.34752644  1     -0.00033884
                               2      0.00000498  3      0.00000901
                               4      0.00008239
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.34728399

     ex.-cor. contribution :   0   -130.15633557  1     -0.00009852
                               2     -0.00000882  3      0.00000041
                               4      0.00233461
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.15410788

     eff. pot. contribution     :  -2702.54953016
     total double counting contribution                 :  -1408.35635405

   Total contribution of atom 11 = -3309.47754735
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.11086140 p =  -429.64428198

       valence  contribution :  s =    -0.28358624 p =    -0.19759016
                                d =    -1.88660694
                                ns      0.00173343
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.12119330
                                   band energy per atom :   -2.3660499126

     coulomb  contribution :   0   1424.34752644  1     -0.00033884
                               2      0.00000498  3      0.00000901
                               4      0.00008239
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.34728399

     ex.-cor. contribution :   0   -130.15633557  1     -0.00009852
                               2     -0.00000882  3      0.00000041
                               4      0.00233461
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.15410788

     eff. pot. contribution     :  -2702.54953016
     total double counting contribution                 :  -1408.35635405

   Total contribution of atom 12 = -3309.47754735
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.11085919 p =  -429.64428185

       valence  contribution :  s =    -0.28358782 p =    -0.19759804
                                d =    -1.88662089
                                ns      0.00173332
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.12121447
                                   band energy per atom :   -2.3660734302

     coulomb  contribution :   0   1424.34684599  1     -0.00033878
                               2      0.00000470  3      0.00000902
                               4      0.00008237
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.34660329

     ex.-cor. contribution :   0   -130.15630710  1     -0.00009847
                               2     -0.00000872  3      0.00000041
                               4      0.00233451
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.15407937

     eff. pot. contribution     :  -2702.54886344
     total double counting contribution                 :  -1408.35633951

   Total contribution of atom 13 = -3309.47755398
                                   sum of band energies :  -34.6085399046
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43305.40359842
                                eV  :  -589204.66027942
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:23:41:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            3
10.11.2023 12:23:41:  >>>>>>>>>>>>>>>>>>>>>  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   1194.3754604673727     
 Born           1   2.6181302810475288E-002
 Born           2   4.1379052830021761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   134.37663752423109     
 Born           1   4.4221456689374987E-002
 Born           2   1.4604940216580569E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2344623337589606     
 Born           1   4.1994026853922360E-002
 Born           2   1.3026375913866801E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2329845971147213     
 Born           1   4.1994026854052506E-002
 Born           2   1.3026375912358516E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.466047594578660     
 Born           1   4.1994026853935114E-002
 Born           2   1.3026375913922344E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2340765469984696     
 Born           1   4.4221456689385437E-002
 Born           2   1.4604940216108789E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.464031905230968     
 Born           1   4.1994026854042417E-002
 Born           2   1.3026375912854530E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.466047594576414     
 Born           1   4.1994026854050404E-002
 Born           2   1.3026375912599168E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.464183241305866     
 Born           1   4.4221456689392903E-002
 Born           2   1.4604940216106940E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2344623337591480     
 Born           1   4.1994026853920501E-002
 Born           2   1.3026375914460250E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.466047594577867     
 Born           1   4.1994026854024313E-002
 Born           2   1.3026375913430095E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2329845971139148     
 Born           1   4.1994026853932227E-002
 Born           2   1.3026375914399569E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2340765469985273     
 Born           1   4.4221456689398121E-002
 Born           2   1.4604940215225956E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1245.0008314977686     
 Born           1   2.6181302810475288E-002
 Born           2   4.1379052830021761E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   134.37663752423109     
 Born           1   4.4221456689374987E-002
 Born           2   1.4604940216580569E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.2344623337589606     
 Born           1   4.1994026853922360E-002
 Born           2   1.3026375913866801E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2329845971147213     
 Born           1   4.1994026854052506E-002
 Born           2   1.3026375912358516E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.466047594578660     
 Born           1   4.1994026853935114E-002
 Born           2   1.3026375913922344E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.2340765469984696     
 Born           1   4.4221456689385437E-002
 Born           2   1.4604940216108789E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.464031905230968     
 Born           1   4.1994026854042417E-002
 Born           2   1.3026375912854530E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.466047594576414     
 Born           1   4.1994026854050404E-002
 Born           2   1.3026375912599168E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.464183241305866     
 Born           1   4.4221456689392903E-002
 Born           2   1.4604940216106940E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.2344623337591480     
 Born           1   4.1994026853920501E-002
 Born           2   1.3026375914460250E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.466047594577867     
 Born           1   4.1994026854024313E-002
 Born           2   1.3026375913430095E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2329845971139148     
 Born           1   4.1994026853932227E-002
 Born           2   1.3026375914399569E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.2340765469985273     
 Born           1   4.4221456689398121E-002
 Born           2   1.4604940215225956E-004
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   113.35110166015492     
 Born           1   2.5416510492381361E-002
 Born           2   3.9930197183024756E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   126.97149118566890     
 Born           1   4.3831716680411074E-002
 Born           2   1.4452015503819095E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2215823850416951     
 Born           1   4.1628047070325046E-002
 Born           2   1.2890166177031379E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2201083153492247     
 Born           1   4.1628047070398903E-002
 Born           2   1.2890166177365248E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.440296653047021     
 Born           1   4.1628047070317177E-002
 Born           2   1.2890166177310247E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2211973043366804     
 Born           1   4.3831716680398307E-002
 Born           2   1.4452015503238768E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.438285810500833     
 Born           1   4.1628047070395267E-002
 Born           2   1.2890166177260520E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.440296653044777     
 Born           1   4.1628047070395094E-002
 Born           2   1.2890166177855980E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.438436675409607     
 Born           1   4.3831716680401346E-002
 Born           2   1.4452015503048674E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2215823850418808     
 Born           1   4.1628047070314374E-002
 Born           2   1.2890166175464878E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.440296653046230     
 Born           1   4.1628047070401818E-002
 Born           2   1.2890166177836139E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2201083153484156     
 Born           1   4.1628047070317607E-002
 Born           2   1.2890166176434434E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2211973043367461     
 Born           1   4.3831716680428484E-002
 Born           2   1.4452015501757512E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1221.9125099682394     
 Born           1   2.5416510492381361E-002
 Born           2   3.9930197183024756E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   126.97149118566890     
 Born           1   4.3831716680411074E-002
 Born           2   1.4452015503819095E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.2215823850416951     
 Born           1   4.1628047070325046E-002
 Born           2   1.2890166177031379E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2201083153492247     
 Born           1   4.1628047070398903E-002
 Born           2   1.2890166177365248E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.440296653047021     
 Born           1   4.1628047070317177E-002
 Born           2   1.2890166177310247E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.2211973043366804     
 Born           1   4.3831716680398307E-002
 Born           2   1.4452015503238768E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.438285810500833     
 Born           1   4.1628047070395267E-002
 Born           2   1.2890166177260520E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.440296653044777     
 Born           1   4.1628047070395094E-002
 Born           2   1.2890166177855980E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.438436675409607     
 Born           1   4.3831716680401346E-002
 Born           2   1.4452015503048674E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.2215823850418808     
 Born           1   4.1628047070314374E-002
 Born           2   1.2890166175464878E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.440296653046230     
 Born           1   4.1628047070401818E-002
 Born           2   1.2890166177836139E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2201083153484156     
 Born           1   4.1628047070317607E-002
 Born           2   1.2890166176434434E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.2211973043367461     
 Born           1   4.3831716680428484E-002
 Born           2   1.4452015501757512E-004
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   86.502593620202362     
 Born           1   2.4040286518171153E-002
 Born           2   3.7337561034274497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   113.10447293170454     
 Born           1   4.3028960761551278E-002
 Born           2   1.4137819996074357E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1957657198990734     
 Born           1   4.0875514146748053E-002
 Born           2   1.2611185761367779E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1942990076134175     
 Born           1   4.0875514146876797E-002
 Born           2   1.2611185758122314E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.388680363320667     
 Born           1   4.0875514146745361E-002
 Born           2   1.2611185762127002E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1953820442186753     
 Born           1   4.3028960761531128E-002
 Born           2   1.4137819996624135E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.386679186957968     
 Born           1   4.0875514146863835E-002
 Born           2   1.2611185759325039E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.388680363318437     
 Born           1   4.0875514146885138E-002
 Born           2   1.2611185757292276E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.386829153165234     
 Born           1   4.3028960761534896E-002
 Born           2   1.4137819997564417E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1957657198992635     
 Born           1   4.0875514146774296E-002
 Born           2   1.2611185760370909E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.388680363319871     
 Born           1   4.0875514146864730E-002
 Born           2   1.2611185760942704E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1942990076126145     
 Born           1   4.0875514146764408E-002
 Born           2   1.2611185760668040E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1953820442187428     
 Born           1   4.3028960761525251E-002
 Born           2   1.4137819996352417E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1180.4276016187823     
 Born           1   2.4040286518171153E-002
 Born           2   3.7337561034274497E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   113.10447293170454     
 Born           1   4.3028960761551278E-002
 Born           2   1.4137819996074357E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.1957657198990734     
 Born           1   4.0875514146748053E-002
 Born           2   1.2611185761367779E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1942990076134175     
 Born           1   4.0875514146876797E-002
 Born           2   1.2611185758122314E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.388680363320667     
 Born           1   4.0875514146745361E-002
 Born           2   1.2611185762127002E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.1953820442186753     
 Born           1   4.3028960761531128E-002
 Born           2   1.4137819996624135E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.386679186957968     
 Born           1   4.0875514146863835E-002
 Born           2   1.2611185759325039E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.388680363318437     
 Born           1   4.0875514146885138E-002
 Born           2   1.2611185757292276E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.386829153165234     
 Born           1   4.3028960761534896E-002
 Born           2   1.4137819997564417E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.1957657198992635     
 Born           1   4.0875514146774296E-002
 Born           2   1.2611185760370909E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.388680363319871     
 Born           1   4.0875514146864730E-002
 Born           2   1.2611185760942704E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1942990076126145     
 Born           1   4.0875514146764408E-002
 Born           2   1.2611185760668040E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.1953820442187428     
 Born           1   4.3028960761525251E-002
 Born           2   1.4137819996352417E-004
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   99.080947858673881     
 Born           1   2.3597616942652892E-002
 Born           2   3.6509457597337401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   108.85775593476627     
 Born           1   4.2738464736164196E-002
 Born           2   1.4027838547404900E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1831642124490704     
 Born           1   4.0602693792239138E-002
 Born           2   1.2513411988510908E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1817010508538246     
 Born           1   4.0602693792343859E-002
 Born           2   1.2513411987798243E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.363484307885150     
 Born           1   4.0602693792231061E-002
 Born           2   1.2513411988588290E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1827812763850618     
 Born           1   4.2738464736156792E-002
 Born           2   1.4027838546844189E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.361487794245958     
 Born           1   4.0602693792335234E-002
 Born           2   1.2513411988275194E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.363484307882917     
 Born           1   4.0602693792341694E-002
 Born           2   1.2513411986786880E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.361637390173716     
 Born           1   4.2738464736169671E-002
 Born           2   1.4027838546368517E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1831642124492561     
 Born           1   4.0602693792213658E-002
 Born           2   1.2513411991391742E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.363484307884367     
 Born           1   4.0602693792332500E-002
 Born           2   1.2513411988111835E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1817010508530208     
 Born           1   4.0602693792246500E-002
 Born           2   1.2513411986542908E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1827812763851338     
 Born           1   4.2738464736159797E-002
 Born           2   1.4027838547773014E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1166.5792958593138     
 Born           1   2.3597616942652892E-002
 Born           2   3.6509457597337401E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   108.85775593476627     
 Born           1   4.2738464736164196E-002
 Born           2   1.4027838547404900E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.1831642124490704     
 Born           1   4.0602693792239138E-002
 Born           2   1.2513411988510908E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1817010508538246     
 Born           1   4.0602693792343859E-002
 Born           2   1.2513411987798243E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.363484307885150     
 Born           1   4.0602693792231061E-002
 Born           2   1.2513411988588290E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.1827812763850618     
 Born           1   4.2738464736156792E-002
 Born           2   1.4027838546844189E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.361487794245958     
 Born           1   4.0602693792335234E-002
 Born           2   1.2513411988275194E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.363484307882917     
 Born           1   4.0602693792341694E-002
 Born           2   1.2513411986786880E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.361637390173716     
 Born           1   4.2738464736169671E-002
 Born           2   1.4027838546368517E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.1831642124492561     
 Born           1   4.0602693792213658E-002
 Born           2   1.2513411991391742E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.363484307884367     
 Born           1   4.0602693792332500E-002
 Born           2   1.2513411988111835E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1817010508530208     
 Born           1   4.0602693792246500E-002
 Born           2   1.2513411986542908E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.1827812763851338     
 Born           1   4.2738464736159797E-002
 Born           2   1.4027838547773014E-004
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   109.61208157059690     
 Born           1   2.3617844225973857E-002
 Born           2   3.6589795202573343E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   110.51087285095129     
 Born           1   4.2772397223225123E-002
 Born           2   1.4057719214742169E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1682690306448080     
 Born           1   4.0631737881546233E-002
 Born           2   1.2539088704762697E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1668099299154688     
 Born           1   4.0631737881643738E-002
 Born           2   1.2539088706534950E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.333698002084704     
 Born           1   4.0631737881547461E-002
 Born           2   1.2539088703778298E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1678871513791709     
 Born           1   4.2772397223227634E-002
 Born           2   1.4057719213490216E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.331706834217130     
 Born           1   4.0631737881637896E-002
 Born           2   1.2539088706323977E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.333698002082485     
 Born           1   4.0631737881631116E-002
 Born           2   1.2539088706387707E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.331856203518157     
 Born           1   4.2772397223233484E-002
 Born           2   1.4057719212903140E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1682690306449910     
 Born           1   4.0631737881537192E-002
 Born           2   1.2539088706721546E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.333698002083922     
 Born           1   4.0631737881638638E-002
 Born           2   1.2539088705385476E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1668099299146721     
 Born           1   4.0631737881561124E-002
 Born           2   1.2539088703926441E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1678871513792357     
 Born           1   4.2772397223251789E-002
 Born           2   1.4057719213411712E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1164.2522742769090     
 Born           1   2.3617844225973857E-002
 Born           2   3.6589795202573343E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   110.51087285095129     
 Born           1   4.2772397223225123E-002
 Born           2   1.4057719214742169E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.1682690306448080     
 Born           1   4.0631737881546233E-002
 Born           2   1.2539088704762697E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1668099299154688     
 Born           1   4.0631737881643738E-002
 Born           2   1.2539088706534950E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.333698002084704     
 Born           1   4.0631737881547461E-002
 Born           2   1.2539088703778298E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.1678871513791709     
 Born           1   4.2772397223227634E-002
 Born           2   1.4057719213490216E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.331706834217130     
 Born           1   4.0631737881637896E-002
 Born           2   1.2539088706323977E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.333698002082485     
 Born           1   4.0631737881631116E-002
 Born           2   1.2539088706387707E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.331856203518157     
 Born           1   4.2772397223233484E-002
 Born           2   1.4057719212903140E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.1682690306449910     
 Born           1   4.0631737881537192E-002
 Born           2   1.2539088706721546E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.333698002083922     
 Born           1   4.0631737881638638E-002
 Born           2   1.2539088705385476E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1668099299146721     
 Born           1   4.0631737881561124E-002
 Born           2   1.2539088703926441E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.1678871513792357     
 Born           1   4.2772397223251789E-002
 Born           2   1.4057719213411712E-004
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   112.11454850871741     
 Born           1   2.3655162705806851E-002
 Born           2   3.6736708913256916E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   113.56112793954378     
 Born           1   4.2835883360716746E-002
 Born           2   1.4112417834239829E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1417884145434734     
 Born           1   4.0686284700535168E-002
 Born           2   1.2586114018536723E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1403365334787097     
 Born           1   4.0686284700637849E-002
 Born           2   1.2586114020687549E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.280743992537005     
 Born           1   4.0686284700534585E-002
 Born           2   1.2586114017660975E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1414084154316635     
 Born           1   4.2835883360730222E-002
 Born           2   1.4112417833873496E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.278762330401465     
 Born           1   4.0686284700643935E-002
 Born           2   1.2586114019676615E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.280743992534800     
 Born           1   4.0686284700631417E-002
 Born           2   1.2586114020239394E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.278911296421871     
 Born           1   4.2835883360727557E-002
 Born           2   1.4112417834230207E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1417884145436545     
 Born           1   4.0686284700544625E-002
 Born           2   1.2586114019229203E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.280743992536230     
 Born           1   4.0686284700639314E-002
 Born           2   1.2586114019642896E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1403365334779201     
 Born           1   4.0686284700531518E-002
 Born           2   1.2586114020715286E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1414084154317266     
 Born           1   4.2835883360745078E-002
 Born           2   1.4112417833711375E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1160.1129937322412     
 Born           1   2.3655162705806851E-002
 Born           2   3.6736708913256916E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   113.56112793954378     
 Born           1   4.2835883360716746E-002
 Born           2   1.4112417834239829E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.1417884145434734     
 Born           1   4.0686284700535168E-002
 Born           2   1.2586114018536723E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1403365334787097     
 Born           1   4.0686284700637849E-002
 Born           2   1.2586114020687549E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.280743992537005     
 Born           1   4.0686284700534585E-002
 Born           2   1.2586114017660975E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.1414084154316635     
 Born           1   4.2835883360730222E-002
 Born           2   1.4112417833873496E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.278762330401465     
 Born           1   4.0686284700643935E-002
 Born           2   1.2586114019676615E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.280743992534800     
 Born           1   4.0686284700631417E-002
 Born           2   1.2586114020239394E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.278911296421871     
 Born           1   4.2835883360727557E-002
 Born           2   1.4112417834230207E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.1417884145436545     
 Born           1   4.0686284700544625E-002
 Born           2   1.2586114019229203E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.280743992536230     
 Born           1   4.0686284700639314E-002
 Born           2   1.2586114019642896E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1403365334779201     
 Born           1   4.0686284700531518E-002
 Born           2   1.2586114020715286E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.1414084154317266     
 Born           1   4.2835883360745078E-002
 Born           2   1.4112417833711375E-004
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   116.34001608387975     
 Born           1   2.3710901087991319E-002
 Born           2   3.6953927347466318E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   118.14448836883450     
 Born           1   4.2933128347032473E-002
 Born           2   1.4193574437511300E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1042492116306173     
 Born           1   4.0770286979663901E-002
 Born           2   1.2655935357493270E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1028075657944534     
 Born           1   4.0770286979737308E-002
 Born           2   1.2655935359303787E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.205675843866089     
 Born           1   4.0770286979673095E-002
 Born           2   1.2655935356554028E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1038718809127381     
 Born           1   4.2933128347036748E-002
 Born           2   1.4193574435814073E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.203707661582287     
 Born           1   4.0770286979729876E-002
 Born           2   1.2655935358370617E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.205675843863887     
 Born           1   4.0770286979752143E-002
 Born           2   1.2655935358354983E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.203856055107547     
 Born           1   4.2933128347019005E-002
 Born           2   1.4193574437108749E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1042492116307958     
 Born           1   4.0770286979676995E-002
 Born           2   1.2655935359515296E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.205675843865329     
 Born           1   4.0770286979764758E-002
 Born           2   1.2655935357073667E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1028075657936762     
 Born           1   4.0770286979661702E-002
 Born           2   1.2655935358064235E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1038718809128065     
 Born           1   4.2933128347038614E-002
 Born           2   1.4193574437055233E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1154.2288184563017     
 Born           1   2.3710901087991319E-002
 Born           2   3.6953927347466318E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   118.14448836883450     
 Born           1   4.2933128347032473E-002
 Born           2   1.4193574437511300E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.1042492116306173     
 Born           1   4.0770286979663901E-002
 Born           2   1.2655935357493270E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1028075657944534     
 Born           1   4.0770286979737308E-002
 Born           2   1.2655935359303787E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.205675843866089     
 Born           1   4.0770286979673095E-002
 Born           2   1.2655935356554028E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.1038718809127381     
 Born           1   4.2933128347036748E-002
 Born           2   1.4193574435814073E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.203707661582287     
 Born           1   4.0770286979729876E-002
 Born           2   1.2655935358370617E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.205675843863887     
 Born           1   4.0770286979752143E-002
 Born           2   1.2655935358354983E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.203856055107547     
 Born           1   4.2933128347019005E-002
 Born           2   1.4193574437108749E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.1042492116307958     
 Born           1   4.0770286979676995E-002
 Born           2   1.2655935359515296E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.205675843865329     
 Born           1   4.0770286979764758E-002
 Born           2   1.2655935357073667E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1028075657936762     
 Born           1   4.0770286979661702E-002
 Born           2   1.2655935358064235E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.1038718809128065     
 Born           1   4.2933128347038614E-002
 Born           2   1.4193574437055233E-004
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   122.56283901922431     
 Born           1   2.3786273733319162E-002
 Born           2   3.7245780163156198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   124.46683031583775     
 Born           1   4.3070214595166294E-002
 Born           2   1.4303576591443866E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0563971798070879     
 Born           1   4.0889459453636971E-002
 Born           2   1.2750659202914651E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0549685819075556     
 Born           1   4.0889459453743428E-002
 Born           2   1.2750659200786715E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.109984884312254     
 Born           1   4.0889459453648087E-002
 Born           2   1.2750659202453312E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0560232558567746     
 Born           1   4.3070214595179790E-002
 Born           2   1.4303576592136381E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.108033892527089     
 Born           1   4.0889459453717976E-002
 Born           2   1.2750659202432040E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.109984884310069     
 Born           1   4.0889459453738460E-002
 Born           2   1.2750659200404257E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.108181555019845     
 Born           1   4.3070214595174107E-002
 Born           2   1.4303576592514730E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0563971798072611     
 Born           1   4.0889459453614836E-002
 Born           2   1.2750659203090330E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.109984884311498     
 Born           1   4.0889459453720030E-002
 Born           2   1.2750659203289826E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0549685819067918     
 Born           1   4.0889459453647629E-002
 Born           2   1.2750659201465022E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0560232558568394     
 Born           1   4.3070214595183509E-002
 Born           2   1.4303576592305514E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1146.6672892753256     
 Born           1   2.3786273733319162E-002
 Born           2   3.7245780163156198E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   124.46683031583775     
 Born           1   4.3070214595166294E-002
 Born           2   1.4303576591443866E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.0563971798070879     
 Born           1   4.0889459453636971E-002
 Born           2   1.2750659202914651E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0549685819075556     
 Born           1   4.0889459453743428E-002
 Born           2   1.2750659200786715E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.109984884312254     
 Born           1   4.0889459453648087E-002
 Born           2   1.2750659202453312E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.0560232558567746     
 Born           1   4.3070214595179790E-002
 Born           2   1.4303576592136381E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.108033892527089     
 Born           1   4.0889459453717976E-002
 Born           2   1.2750659202432040E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.109984884310069     
 Born           1   4.0889459453738460E-002
 Born           2   1.2750659200404257E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.108181555019845     
 Born           1   4.3070214595174107E-002
 Born           2   1.4303576592514730E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.0563971798072611     
 Born           1   4.0889459453614836E-002
 Born           2   1.2750659203090330E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.109984884311498     
 Born           1   4.0889459453720030E-002
 Born           2   1.2750659203289826E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0549685819067918     
 Born           1   4.0889459453647629E-002
 Born           2   1.2750659201465022E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.0560232558568394     
 Born           1   4.3070214595183509E-002
 Born           2   1.4303576592305514E-004
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   131.13814854033924     
 Born           1   2.3881356820800639E-002
 Born           2   3.7615638382583678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   132.81453486976878     
 Born           1   4.3255136475352403E-002
 Born           2   1.4445604949639337E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9991664433025385     
 Born           1   4.1051306195732946E-002
 Born           2   1.2873089913933733E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9977534518046225     
 Born           1   4.1051306195860483E-002
 Born           2   1.2873089911913821E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9955391231464343     
 Born           1   4.1051306195729990E-002
 Born           2   1.2873089913867551E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9987966017927485     
 Born           1   4.3255136475362561E-002
 Born           2   1.4445604948052913E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9936087018920006     
 Born           1   4.1051306195861254E-002
 Born           2   1.2873089912295035E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9955391231442672     
 Born           1   4.1051306195857465E-002
 Born           2   1.2873089912150248E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9937554883935338     
 Born           1   4.3255136475360480E-002
 Born           2   1.4445604949230942E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9991664433027116     
 Born           1   4.1051306195768626E-002
 Born           2   1.2873089912167519E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9955391231456865     
 Born           1   4.1051306195838723E-002
 Born           2   1.2873089912107658E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9977534518038640     
 Born           1   4.1051306195762235E-002
 Born           2   1.2873089912388851E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9987966017928116     
 Born           1   4.3255136475359938E-002
 Born           2   1.4445604947564762E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1137.4531445706830     
 Born           1   2.3881356820800639E-002
 Born           2   3.7615638382583678E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   132.81453486976878     
 Born           1   4.3255136475352403E-002
 Born           2   1.4445604949639337E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.9991664433025385     
 Born           1   4.1051306195732946E-002
 Born           2   1.2873089913933733E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9977534518046225     
 Born           1   4.1051306195860483E-002
 Born           2   1.2873089911913821E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.9955391231464343     
 Born           1   4.1051306195729990E-002
 Born           2   1.2873089913867551E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.9987966017927485     
 Born           1   4.3255136475362561E-002
 Born           2   1.4445604948052913E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.9936087018920006     
 Born           1   4.1051306195861254E-002
 Born           2   1.2873089912295035E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.9955391231442672     
 Born           1   4.1051306195857465E-002
 Born           2   1.2873089912150248E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.9937554883935338     
 Born           1   4.3255136475360480E-002
 Born           2   1.4445604949230942E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.9991664433027116     
 Born           1   4.1051306195768626E-002
 Born           2   1.2873089912167519E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.9955391231456865     
 Born           1   4.1051306195838723E-002
 Born           2   1.2873089912107658E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9977534518038640     
 Born           1   4.1051306195762235E-002
 Born           2   1.2873089912388851E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.9987966017928116     
 Born           1   4.3255136475359938E-002
 Born           2   1.4445604947564762E-004
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   142.51272109614476     
 Born           1   2.3993234434577258E-002
 Born           2   3.8062935685717325E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   143.56417660637567     
 Born           1   4.3497824190665682E-002
 Born           2   1.4623678645101903E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9735523843776308     
 Born           1   4.1265137108453059E-002
 Born           2   1.3026768192392528E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9322487043638032     
 Born           1   4.1265137108550690E-002
 Born           2   1.3026768191709429E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9523383397219352     
 Born           1   4.1265137108452886E-002
 Born           2   1.3026768192405050E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9787859608607592     
 Born           1   4.3497824190675341E-002
 Born           2   1.4623678644195366E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8626050709437258     
 Born           1   4.1265137108544535E-002
 Born           2   1.3026768191767583E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9523383397185849     
 Born           1   4.1265137108572561E-002
 Born           2   1.3026768190619543E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8627508525180900     
 Born           1   4.3497824190668860E-002
 Born           2   1.4623678644787243E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9735523843778067     
 Born           1   4.1265137108492188E-002
 Born           2   1.3026768189812937E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9523383397231768     
 Born           1   4.1265137108572894E-002
 Born           2   1.3026768190704769E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9322487043630687     
 Born           1   4.1265137108471080E-002
 Born           2   1.3026768190197314E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9787859608609804     
 Born           1   4.3497824190674765E-002
 Born           2   1.4623678644859903E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1126.4978406190194     
 Born           1   2.3993234434577258E-002
 Born           2   3.8062935685717325E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   143.56417660637567     
 Born           1   4.3497824190665682E-002
 Born           2   1.4623678645101903E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.9735523843776308     
 Born           1   4.1265137108453059E-002
 Born           2   1.3026768192392528E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9322487043638032     
 Born           1   4.1265137108550690E-002
 Born           2   1.3026768191709429E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.9523383397219352     
 Born           1   4.1265137108452886E-002
 Born           2   1.3026768192405050E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.9787859608607592     
 Born           1   4.3497824190675341E-002
 Born           2   1.4623678644195366E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.8626050709437258     
 Born           1   4.1265137108544535E-002
 Born           2   1.3026768191767583E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.9523383397185849     
 Born           1   4.1265137108572561E-002
 Born           2   1.3026768190619543E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.8627508525180900     
 Born           1   4.3497824190668860E-002
 Born           2   1.4623678644787243E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.9735523843778067     
 Born           1   4.1265137108492188E-002
 Born           2   1.3026768189812937E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.9523383397231768     
 Born           1   4.1265137108572894E-002
 Born           2   1.3026768190704769E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9322487043630687     
 Born           1   4.1265137108471080E-002
 Born           2   1.3026768190197314E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.9787859608609804     
 Born           1   4.3497824190674765E-002
 Born           2   1.4623678644859903E-004
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   157.22702702531532     
 Born           1   2.4112750413240812E-002
 Born           2   3.8577724089434401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   157.18463940474322     
 Born           1   4.3810151412691581E-002
 Born           2   1.4842703228838726E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9917549690229848     
 Born           1   4.1542067723235848E-002
 Born           2   1.3216011393929388E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8596465738267129     
 Born           1   4.1542067723334380E-002
 Born           2   1.3216011393135554E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9888030859496215     
 Born           1   4.1542067723235578E-002
 Born           2   1.3216011393847515E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9970481229716750     
 Born           1   4.3810151412663000E-002
 Born           2   1.4842703231707764E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7174073807127748     
 Born           1   4.1542067723343762E-002
 Born           2   1.3216011392867193E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9888030859462322     
 Born           1   4.1542067723352546E-002
 Born           2   1.3216011392083081E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7175520461373690     
 Born           1   4.3810151412652439E-002
 Born           2   1.4842703232000937E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9917549690231597     
 Born           1   4.1542067723231907E-002
 Born           2   1.3216011391718369E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9888030859508685     
 Born           1   4.1542067723331133E-002
 Born           2   1.3216011393155913E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8596465738260006     
 Born           1   4.1542067723234870E-002
 Born           2   1.3216011392793402E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9970481229718970     
 Born           1   4.3810151412676898E-002
 Born           2   1.4842703230073055E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.4853497262011     
 Born           1   2.4112750413240812E-002
 Born           2   3.8577724089434401E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   157.18463940474322     
 Born           1   4.3810151412691581E-002
 Born           2   1.4842703228838726E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.9917549690229848     
 Born           1   4.1542067723235848E-002
 Born           2   1.3216011393929388E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.8596465738267129     
 Born           1   4.1542067723334380E-002
 Born           2   1.3216011393135554E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.9888030859496215     
 Born           1   4.1542067723235578E-002
 Born           2   1.3216011393847515E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.9970481229716750     
 Born           1   4.3810151412663000E-002
 Born           2   1.4842703231707764E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.7174073807127748     
 Born           1   4.1542067723343762E-002
 Born           2   1.3216011392867193E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.9888030859462322     
 Born           1   4.1542067723352546E-002
 Born           2   1.3216011392083081E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.7175520461373690     
 Born           1   4.3810151412652439E-002
 Born           2   1.4842703232000937E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.9917549690231597     
 Born           1   4.1542067723231907E-002
 Born           2   1.3216011391718369E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.9888030859508685     
 Born           1   4.1542067723331133E-002
 Born           2   1.3216011393155913E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.8596465738260006     
 Born           1   4.1542067723234870E-002
 Born           2   1.3216011392793402E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.9970481229718970     
 Born           1   4.3810151412676898E-002
 Born           2   1.4842703230073055E-004
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   175.89040425750810     
 Born           1   2.4219027892424576E-002
 Born           2   3.9131103734740282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   174.21551782098965     
 Born           1   4.4205899859782745E-002
 Born           2   1.5108511414719611E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0167342542888678     
 Born           1   4.1894977009452994E-002
 Born           2   1.3445946989723163E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7811820438341739     
 Born           1   4.1894977009516138E-002
 Born           2   1.3445946990377748E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.038834844759693     
 Born           1   4.1894977009463943E-002
 Born           2   1.3445946989408699E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0221005971763848     
 Born           1   4.4205899859789351E-002
 Born           2   1.5108511415657048E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5604855105525992     
 Born           1   4.1894977009527393E-002
 Born           2   1.3445946990786603E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.038834844756279     
 Born           1   4.1894977009517331E-002
 Born           2   1.3445946989770332E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5606289667642148     
 Born           1   4.4205899859786520E-002
 Born           2   1.5108511415373455E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0167342542890339     
 Born           1   4.1894977009423656E-002
 Born           2   1.3445946990377095E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.038834844760970     
 Born           1   4.1894977009546253E-002
 Born           2   1.3445946989619243E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7811820438334696     
 Born           1   4.1894977009441052E-002
 Born           2   1.3445946991000223E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0221005971766175     
 Born           1   4.4205899859796845E-002
 Born           2   1.5108511416899177E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1097.6942792074217     
 Born           1   2.4219027892424576E-002
 Born           2   3.9131103734740282E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   174.21551782098965     
 Born           1   4.4205899859782745E-002
 Born           2   1.5108511414719611E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.0167342542888678     
 Born           1   4.1894977009452994E-002
 Born           2   1.3445946989723163E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7811820438341739     
 Born           1   4.1894977009516138E-002
 Born           2   1.3445946990377748E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.038834844759693     
 Born           1   4.1894977009463943E-002
 Born           2   1.3445946989408699E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.0221005971763848     
 Born           1   4.4205899859789351E-002
 Born           2   1.5108511415657048E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.5604855105525992     
 Born           1   4.1894977009527393E-002
 Born           2   1.3445946990786603E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.038834844756279     
 Born           1   4.1894977009517331E-002
 Born           2   1.3445946989770332E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.5606289667642148     
 Born           1   4.4205899859786520E-002
 Born           2   1.5108511415373455E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.0167342542890339     
 Born           1   4.1894977009423656E-002
 Born           2   1.3445946990377095E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.038834844760970     
 Born           1   4.1894977009546253E-002
 Born           2   1.3445946989619243E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7811820438334696     
 Born           1   4.1894977009441052E-002
 Born           2   1.3445946991000223E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.0221005971766175     
 Born           1   4.4205899859796845E-002
 Born           2   1.5108511416899177E-004
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   199.09233601263736     
 Born           1   2.4270852121547979E-002
 Born           2   3.9659475605954692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   195.18889117055895     
 Born           1   4.4700629844623002E-002
 Born           2   1.5427876809005856E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0500801634339920     
 Born           1   4.2338375309529622E-002
 Born           2   1.3722521720000686E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6980460064950815     
 Born           1   4.2338375309649318E-002
 Born           2   1.3722521719415038E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.105615606948277     
 Born           1   4.2338375309542313E-002
 Born           2   1.3722521717833474E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0555354510425765     
 Born           1   4.4700629844609180E-002
 Born           2   1.5427876808308744E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3942211775132254     
 Born           1   4.2338375309647409E-002
 Born           2   1.3722521719924981E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.105615606944808     
 Born           1   4.2338375309651337E-002
 Born           2   1.3722521719180975E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3943633480092359     
 Born           1   4.4700629844605572E-002
 Born           2   1.5427876808743815E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0500801634341599     
 Born           1   4.2338375309542105E-002
 Born           2   1.3722521718416902E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.105615606949579     
 Born           1   4.2338375309666575E-002
 Born           2   1.3722521717135307E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6980460064944118     
 Born           1   4.2338375309531773E-002
 Born           2   1.3722521720047637E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0555354510428128     
 Born           1   4.4700629844603830E-002
 Born           2   1.5427876808816947E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1077.7440516612630     
 Born           1   2.4270852121547979E-002
 Born           2   3.9659475605954692E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   195.18889117055895     
 Born           1   4.4700629844623002E-002
 Born           2   1.5427876809005856E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.0500801634339920     
 Born           1   4.2338375309529622E-002
 Born           2   1.3722521720000686E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.6980460064950815     
 Born           1   4.2338375309649318E-002
 Born           2   1.3722521719415038E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.105615606948277     
 Born           1   4.2338375309542313E-002
 Born           2   1.3722521717833474E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.0555354510425765     
 Born           1   4.4700629844609180E-002
 Born           2   1.5427876808308744E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.3942211775132254     
 Born           1   4.2338375309647409E-002
 Born           2   1.3722521719924981E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.105615606944808     
 Born           1   4.2338375309651337E-002
 Born           2   1.3722521719180975E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.3943633480092359     
 Born           1   4.4700629844605572E-002
 Born           2   1.5427876808743815E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.0500801634341599     
 Born           1   4.2338375309542105E-002
 Born           2   1.3722521718416902E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.105615606949579     
 Born           1   4.2338375309666575E-002
 Born           2   1.3722521717135307E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.6980460064944118     
 Born           1   4.2338375309531773E-002
 Born           2   1.3722521720047637E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.0555354510428128     
 Born           1   4.4700629844603830E-002
 Born           2   1.5427876808816947E-004
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   227.18681051401580     
 Born           1   2.4195013989264793E-002
 Born           2   4.0041823332313708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   220.43830168349453     
 Born           1   4.5311365745774712E-002
 Born           2   1.5808464061058453E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0934971943551037     
 Born           1   4.2888097073137378E-002
 Born           2   1.4052454096739986E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6112617715297954     
 Born           1   4.2888097073261994E-002
 Born           2   1.4052454096851339E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.192556755753051     
 Born           1   4.2888097073127712E-002
 Born           2   1.4052454097254586E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0990595699505477     
 Born           1   4.5311365745785766E-002
 Born           2   1.5808464057062721E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2206609934122241     
 Born           1   4.2888097073251592E-002
 Born           2   1.4052454096930819E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.192556755749530     
 Born           1   4.2888097073264221E-002
 Born           2   1.4052454095744867E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2208018133268048     
 Born           1   4.5311365745790852E-002
 Born           2   1.5808464057918796E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0934971943552814     
 Born           1   4.2888097073142520E-002
 Born           2   1.4052454097165853E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.192556755754401     
 Born           1   4.2888097073262091E-002
 Born           2   1.4052454096714811E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6112617715291320     
 Born           1   4.2888097073156405E-002
 Born           2   1.4052454094318513E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0990595699507821     
 Born           1   4.5311365745786404E-002
 Born           2   1.5808464056117112E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1051.3038729398211     
 Born           1   2.4195013989264793E-002
 Born           2   4.0041823332313708E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   220.43830168349453     
 Born           1   4.5311365745774712E-002
 Born           2   1.5808464061058453E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.0934971943551037     
 Born           1   4.2888097073137378E-002
 Born           2   1.4052454096739986E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.6112617715297954     
 Born           1   4.2888097073261994E-002
 Born           2   1.4052454096851339E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.192556755753051     
 Born           1   4.2888097073127712E-002
 Born           2   1.4052454097254586E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.0990595699505477     
 Born           1   4.5311365745785766E-002
 Born           2   1.5808464057062721E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.2206609934122241     
 Born           1   4.2888097073251592E-002
 Born           2   1.4052454096930819E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.192556755749530     
 Born           1   4.2888097073264221E-002
 Born           2   1.4052454095744867E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.2208018133268048     
 Born           1   4.5311365745790852E-002
 Born           2   1.5808464057918796E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.0934971943552814     
 Born           1   4.2888097073142520E-002
 Born           2   1.4052454097165853E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.192556755754401     
 Born           1   4.2888097073262091E-002
 Born           2   1.4052454096714811E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.6112617715291320     
 Born           1   4.2888097073156405E-002
 Born           2   1.4052454094318513E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.0990595699507821     
 Born           1   4.5311365745786404E-002
 Born           2   1.5808464056117112E-004
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   259.87844564573265     
 Born           1   2.3875863613284722E-002
 Born           2   4.0075911827235467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   249.73137755963037     
 Born           1   4.6055939776315349E-002
 Born           2   1.6258650543221433E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1487243671671168     
 Born           1   4.3560671903086212E-002
 Born           2   1.4443073154918990E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5215068018642626     
 Born           1   4.3560671903202959E-002
 Born           2   1.4443073153321738E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.303138888043247     
 Born           1   4.3560671903095843E-002
 Born           2   1.4443073154618677E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1544145307053038     
 Born           1   4.6055939776307613E-002
 Born           2   1.6258650542766494E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0411600019277216     
 Born           1   4.3560671903198005E-002
 Born           2   1.4443073154774255E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.303138888039674     
 Born           1   4.3560671903185924E-002
 Born           2   1.4443073154686242E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0412994078252922     
 Born           1   4.6055939776309243E-002
 Born           2   1.6258650543223016E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1487243671672909     
 Born           1   4.3560671903097294E-002
 Born           2   1.4443073156742521E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.303138888044632     
 Born           1   4.3560671903226489E-002
 Born           2   1.4443073156513388E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5215068018636355     
 Born           1   4.3560671903086809E-002
 Born           2   1.4443073154996199E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1544145307055391     
 Born           1   4.6055939776311873E-002
 Born           2   1.6258650541838059E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1014.9614513030425     
 Born           1   2.3875863613284722E-002
 Born           2   4.0075911827235467E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   249.73137755963037     
 Born           1   4.6055939776315349E-002
 Born           2   1.6258650543221433E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.1487243671671168     
 Born           1   4.3560671903086212E-002
 Born           2   1.4443073154918990E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.5215068018642626     
 Born           1   4.3560671903202959E-002
 Born           2   1.4443073153321738E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.303138888043247     
 Born           1   4.3560671903095843E-002
 Born           2   1.4443073154618677E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.1544145307053038     
 Born           1   4.6055939776307613E-002
 Born           2   1.6258650542766494E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.0411600019277216     
 Born           1   4.3560671903198005E-002
 Born           2   1.4443073154774255E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.303138888039674     
 Born           1   4.3560671903185924E-002
 Born           2   1.4443073154686242E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.0412994078252922     
 Born           1   4.6055939776309243E-002
 Born           2   1.6258650543223016E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.1487243671672909     
 Born           1   4.3560671903097294E-002
 Born           2   1.4443073156742521E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.303138888044632     
 Born           1   4.3560671903226489E-002
 Born           2   1.4443073156513388E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.5215068018636355     
 Born           1   4.3560671903086809E-002
 Born           2   1.4443073154996199E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.1544145307055391     
 Born           1   4.6055939776311873E-002
 Born           2   1.6258650541838059E-004
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   295.63534988599201     
 Born           1   2.3160081315789262E-002
 Born           2   3.9476728996439223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   281.74863540769974     
 Born           1   4.6951734615506988E-002
 Born           2   1.6787108810849787E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2173922918769318     
 Born           1   4.4372131810906948E-002
 Born           2   1.4901945976935599E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5195932254209170     
 Born           1   4.4372131811040896E-002
 Born           2   1.4901945976858826E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.440625795511256     
 Born           1   4.4372131810908995E-002
 Born           2   1.4901945976832169E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2232335150572204     
 Born           1   4.6951734615532793E-002
 Born           2   1.6787108809179598E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0421776807848495     
 Born           1   4.4372131811055864E-002
 Born           2   1.4901945975305116E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.440625795507609     
 Born           1   4.4372131811048300E-002
 Born           2   1.4901945975652950E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0375973325407948     
 Born           1   4.6951734615534826E-002
 Born           2   1.6787108809795557E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2173922918771014     
 Born           1   4.4372131810927334E-002
 Born           2   1.4901945975704734E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.440625795512682     
 Born           1   4.4372131811052207E-002
 Born           2   1.4901945973710539E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5195932254181113     
 Born           1   4.4372131810926474E-002
 Born           2   1.4901945976100145E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2232335150574549     
 Born           1   4.6951734615532051E-002
 Born           2   1.6787108808343878E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   964.75666492757489     
 Born           1   2.3160081315789262E-002
 Born           2   3.9476728996439223E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   281.74863540769974     
 Born           1   4.6951734615506988E-002
 Born           2   1.6787108810849787E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.2173922918769318     
 Born           1   4.4372131810906948E-002
 Born           2   1.4901945976935599E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.5195932254209170     
 Born           1   4.4372131811040896E-002
 Born           2   1.4901945976858826E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.440625795511256     
 Born           1   4.4372131810908995E-002
 Born           2   1.4901945976832169E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.2232335150572204     
 Born           1   4.6951734615532793E-002
 Born           2   1.6787108809179598E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.0421776807848495     
 Born           1   4.4372131811055864E-002
 Born           2   1.4901945975305116E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.440625795507609     
 Born           1   4.4372131811048300E-002
 Born           2   1.4901945975652950E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.0375973325407948     
 Born           1   4.6951734615534826E-002
 Born           2   1.6787108809795557E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.2173922918771014     
 Born           1   4.4372131810927334E-002
 Born           2   1.4901945975704734E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.440625795512682     
 Born           1   4.4372131811052207E-002
 Born           2   1.4901945973710539E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.5195932254181113     
 Born           1   4.4372131810926474E-002
 Born           2   1.4901945976100145E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.2232335150574549     
 Born           1   4.6951734615532051E-002
 Born           2   1.6787108808343878E-004
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   331.30401045966966     
 Born           1   2.1901059481076339E-002
 Born           2   3.7942555352361147E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   313.73687379990355     
 Born           1   4.8013415811129598E-002
 Born           2   1.7401969358457538E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3007767277766114     
 Born           1   4.5335873878166087E-002
 Born           2   1.5436135593945279E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5918421830786080     
 Born           1   4.5335873878287046E-002
 Born           2   1.5436135593426784E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.607571291782167     
 Born           1   4.5335873878157948E-002
 Born           2   1.5436135594571029E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3067945774211829     
 Born           1   4.8013415811142920E-002
 Born           2   1.7401969358498063E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1867976428144029     
 Born           1   4.5335873878285492E-002
 Born           2   1.5436135593462202E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.607571291778438     
 Born           1   4.5335873878295019E-002
 Born           2   1.5436135592615191E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1820512782908441     
 Born           1   4.8013415811144336E-002
 Born           2   1.7401969358731513E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3007767277767908     
 Born           1   4.5335873878157358E-002
 Born           2   1.5436135595425185E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.607571291783664     
 Born           1   4.5335873878307363E-002
 Born           2   1.5436135592780187E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5918421830756904     
 Born           1   4.5335873878160529E-002
 Born           2   1.5436135594531806E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3067945774214262     
 Born           1   4.8013415811141109E-002
 Born           2   1.7401969358616249E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   898.07607300520010     
 Born           1   2.1901059481076339E-002
 Born           2   3.7942555352361147E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   313.73687379990355     
 Born           1   4.8013415811129598E-002
 Born           2   1.7401969358457538E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.3007767277766114     
 Born           1   4.5335873878166087E-002
 Born           2   1.5436135593945279E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.5918421830786080     
 Born           1   4.5335873878287046E-002
 Born           2   1.5436135593426784E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.607571291782167     
 Born           1   4.5335873878157948E-002
 Born           2   1.5436135594571029E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.3067945774211829     
 Born           1   4.8013415811142920E-002
 Born           2   1.7401969358498063E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.1867976428144029     
 Born           1   4.5335873878285492E-002
 Born           2   1.5436135593462202E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.607571291778438     
 Born           1   4.5335873878295019E-002
 Born           2   1.5436135592615191E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.1820512782908441     
 Born           1   4.8013415811144336E-002
 Born           2   1.7401969358731513E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.3007767277767908     
 Born           1   4.5335873878157358E-002
 Born           2   1.5436135595425185E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.607571291783664     
 Born           1   4.5335873878307363E-002
 Born           2   1.5436135592780187E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.5918421830756904     
 Born           1   4.5335873878160529E-002
 Born           2   1.5436135594531806E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.3067945774214262     
 Born           1   4.8013415811141109E-002
 Born           2   1.7401969358616249E-004
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   362.60746295180166     
 Born           1   2.0051262569164698E-002
 Born           2   3.5314294751845843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   341.98624220166067     
 Born           1   4.9249056786699642E-002
 Born           2   1.8109289059512254E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3993907168712072     
 Born           1   4.6459024300593683E-002
 Born           2   1.6050848645978471E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6772857913376811     
 Born           1   4.6459024300709459E-002
 Born           2   1.6050848646402804E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.805002964593086     
 Born           1   4.6459024300598492E-002
 Born           2   1.6050848645301233E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4056122636302559     
 Born           1   4.9249056786705950E-002
 Born           2   1.8109289058014275E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3578246058083518     
 Born           1   4.6459024300699876E-002
 Born           2   1.6050848646495137E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.805002964589262     
 Born           1   4.6459024300700216E-002
 Born           2   1.6050848645934778E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3528876422948581     
 Born           1   4.9249056786716518E-002
 Born           2   1.8109289058024680E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3993907168713822     
 Born           1   4.6459024300566976E-002
 Born           2   1.6050848645821525E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.805002964594641     
 Born           1   4.6459024300725384E-002
 Born           2   1.6050848647722980E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6772857913346177     
 Born           1   4.6459024300577786E-002
 Born           2   1.6050848646592412E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4056122636305037     
 Born           1   4.9249056786690955E-002
 Born           2   1.8109289059319792E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   816.72624630623454     
 Born           1   2.0051262569164698E-002
 Born           2   3.5314294751845843E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   341.98624220166067     
 Born           1   4.9249056786699642E-002
 Born           2   1.8109289059512254E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.3993907168712072     
 Born           1   4.6459024300593683E-002
 Born           2   1.6050848645978471E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.6772857913376811     
 Born           1   4.6459024300709459E-002
 Born           2   1.6050848646402804E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.805002964593086     
 Born           1   4.6459024300598492E-002
 Born           2   1.6050848645301233E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4056122636302559     
 Born           1   4.9249056786705950E-002
 Born           2   1.8109289058014275E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.3578246058083518     
 Born           1   4.6459024300699876E-002
 Born           2   1.6050848646495137E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.805002964589262     
 Born           1   4.6459024300700216E-002
 Born           2   1.6050848645934778E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.3528876422948581     
 Born           1   4.9249056786716518E-002
 Born           2   1.8109289058024680E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.3993907168713822     
 Born           1   4.6459024300566976E-002
 Born           2   1.6050848645821525E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.805002964594641     
 Born           1   4.6459024300725384E-002
 Born           2   1.6050848647722980E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.6772857913346177     
 Born           1   4.6459024300577786E-002
 Born           2   1.6050848646592412E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4056122636305037     
 Born           1   4.9249056786690955E-002
 Born           2   1.8109289059319792E-004
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   385.99524624531648     
 Born           1   1.7743893587976095E-002
 Born           2   3.1738256645864384E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   363.39670536864423     
 Born           1   5.0653902349121725E-002
 Born           2   1.8910454737664707E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5123451840888045     
 Born           1   4.7736608054339984E-002
 Born           2   1.6747149107138926E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7751540474570140     
 Born           1   4.7736608054466181E-002
 Born           2   1.6747149109054430E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.031142526733674     
 Born           1   4.7736608054343467E-002
 Born           2   1.6747149107318850E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5187973616660662     
 Born           1   5.0653902349128796E-002
 Born           2   1.8910454737425405E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5537187841139630     
 Born           1   4.7736608054480108E-002
 Born           2   1.6747149107406426E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.031142526729724     
 Born           1   4.7736608054467396E-002
 Born           2   1.6747149108309149E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5485664530031524     
 Born           1   5.0653902349132633E-002
 Born           2   1.8910454737661327E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5123451840889786     
 Born           1   4.7736608054337867E-002
 Born           2   1.6747149107070730E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.031142526735314     
 Born           1   4.7736608054475049E-002
 Born           2   1.6747149105146119E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7751540474537952     
 Born           1   4.7736608054339248E-002
 Born           2   1.6747149107994197E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5187973616663202     
 Born           1   5.0653902349110352E-002
 Born           2   1.8910454737873018E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   728.64921268098783     
 Born           1   1.7743893587976095E-002
 Born           2   3.1738256645864384E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   363.39670536864423     
 Born           1   5.0653902349121725E-002
 Born           2   1.8910454737664707E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5123451840888045     
 Born           1   4.7736608054339984E-002
 Born           2   1.6747149107138926E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7751540474570140     
 Born           1   4.7736608054466181E-002
 Born           2   1.6747149109054430E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.031142526733674     
 Born           1   4.7736608054343467E-002
 Born           2   1.6747149107318850E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5187973616660662     
 Born           1   5.0653902349128796E-002
 Born           2   1.8910454737425405E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.5537187841139630     
 Born           1   4.7736608054480108E-002
 Born           2   1.6747149107406426E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.031142526729724     
 Born           1   4.7736608054467396E-002
 Born           2   1.6747149108309149E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.5485664530031524     
 Born           1   5.0653902349132633E-002
 Born           2   1.8910454737661327E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5123451840889786     
 Born           1   4.7736608054337867E-002
 Born           2   1.6747149107070730E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.031142526735314     
 Born           1   4.7736608054475049E-002
 Born           2   1.6747149105146119E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7751540474537952     
 Born           1   4.7736608054339248E-002
 Born           2   1.6747149107994197E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5187973616663202     
 Born           1   5.0653902349110352E-002
 Born           2   1.8910454737873018E-004
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   400.49206940879418     
 Born           1   1.5264294407539450E-002
 Born           2   2.7650696557016884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   377.12816876999113     
 Born           1   5.2201113454862294E-002
 Born           2   1.9798140425073858E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6364246031024567     
 Born           1   4.9142927238387195E-002
 Born           2   1.7518407158525459E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8826615856719515     
 Born           1   4.9142927238517826E-002
 Born           2   1.7518407159673659E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.279555856245677     
 Born           1   4.9142927238382893E-002
 Born           2   1.7518407159354391E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6431312760311787     
 Born           1   5.2201113454834719E-002
 Born           2   1.9798140425662954E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7689079945878454     
 Born           1   4.9142927238524085E-002
 Born           2   1.7518407159159097E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.279555856241609     
 Born           1   4.9142927238516411E-002
 Born           2   1.7518407159915734E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7635177543770197     
 Born           1   5.2201113454853246E-002
 Born           2   1.9798140425586385E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6364246031026397     
 Born           1   4.9142927238391143E-002
 Born           2   1.7518407158691957E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.279555856247386     
 Born           1   4.9142927238535375E-002
 Born           2   1.7518407159452452E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8826615856685605     
 Born           1   4.9142927238364144E-002
 Born           2   1.7518407159457507E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6431312760314327     
 Born           1   5.2201113454856979E-002
 Born           2   1.9798140424349405E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   645.56335415495346     
 Born           1   1.5264294407539450E-002
 Born           2   2.7650696557016884E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   377.12816876999113     
 Born           1   5.2201113454862294E-002
 Born           2   1.9798140425073858E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6364246031024567     
 Born           1   4.9142927238387195E-002
 Born           2   1.7518407158525459E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.8826615856719515     
 Born           1   4.9142927238517826E-002
 Born           2   1.7518407159673659E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.279555856245677     
 Born           1   4.9142927238382893E-002
 Born           2   1.7518407159354391E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6431312760311787     
 Born           1   5.2201113454834719E-002
 Born           2   1.9798140425662954E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.7689079945878454     
 Born           1   4.9142927238524085E-002
 Born           2   1.7518407159159097E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.279555856241609     
 Born           1   4.9142927238516411E-002
 Born           2   1.7518407159915734E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.7635177543770197     
 Born           1   5.2201113454853246E-002
 Born           2   1.9798140425586385E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6364246031026397     
 Born           1   4.9142927238391143E-002
 Born           2   1.7518407158691957E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.279555856247386     
 Born           1   4.9142927238535375E-002
 Born           2   1.7518407159452452E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.8826615856685605     
 Born           1   4.9142927238364144E-002
 Born           2   1.7518407159457507E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6431312760314327     
 Born           1   5.2201113454856979E-002
 Born           2   1.9798140424349405E-004
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   407.68854279028096     
 Born           1   1.2914905727961810E-002
 Born           2   2.3561904200943713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   384.51902267887118     
 Born           1   5.3829700563090707E-002
 Born           2   2.0750728401248424E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7649223652121790     
 Born           1   5.0620370115162884E-002
 Born           2   1.8345411849083799E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9939987266737011     
 Born           1   5.0620370115312514E-002
 Born           2   1.8345411848935998E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.536821999580429     
 Born           1   5.0620370115164175E-002
 Born           2   1.8345411849677920E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7718996620100658     
 Born           1   5.3829700563097375E-002
 Born           2   2.0750728400354004E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9917686816162039     
 Born           1   5.0620370115322798E-002
 Born           2   1.8345411849020441E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.536821999576242     
 Born           1   5.0620370115324095E-002
 Born           2   1.8345411848974338E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9861241390893998     
 Born           1   5.3829700563090978E-002
 Born           2   2.0750728400774609E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7649223652123727     
 Born           1   5.0620370115156306E-002
 Born           2   1.8345411850266056E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.536821999582230     
 Born           1   5.0620370115309128E-002
 Born           2   1.8345411850284157E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9939987266701280     
 Born           1   5.0620370115159789E-002
 Born           2   1.8345411849700330E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7718996620103225     
 Born           1   5.3829700563097126E-002
 Born           2   2.0750728401490397E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   575.10445436472992     
 Born           1   1.2914905727961810E-002
 Born           2   2.3561904200943713E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   384.51902267887118     
 Born           1   5.3829700563090707E-002
 Born           2   2.0750728401248424E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7649223652121790     
 Born           1   5.0620370115162884E-002
 Born           2   1.8345411849083799E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9939987266737011     
 Born           1   5.0620370115312514E-002
 Born           2   1.8345411848935998E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.536821999580429     
 Born           1   5.0620370115164175E-002
 Born           2   1.8345411849677920E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7718996620100658     
 Born           1   5.3829700563097375E-002
 Born           2   2.0750728400354004E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.9917686816162039     
 Born           1   5.0620370115322798E-002
 Born           2   1.8345411849020441E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.536821999576242     
 Born           1   5.0620370115324095E-002
 Born           2   1.8345411848974338E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.9861241390893998     
 Born           1   5.3829700563090978E-002
 Born           2   2.0750728400774609E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7649223652123727     
 Born           1   5.0620370115156306E-002
 Born           2   1.8345411850266056E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.536821999582230     
 Born           1   5.0620370115309128E-002
 Born           2   1.8345411850284157E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9939987266701280     
 Born           1   5.0620370115159789E-002
 Born           2   1.8345411849700330E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7718996620103225     
 Born           1   5.3829700563097126E-002
 Born           2   2.0750728401490397E-004
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   410.14246888442079     
 Born           1   1.0898606037301920E-002
 Born           2   1.9845645307499901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   387.63398598807470     
 Born           1   5.5432323326847707E-002
 Born           2   2.1726088650390817E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8865402119099164     
 Born           1   5.2068188917057674E-002
 Born           2   1.9190944616037295E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0993779844010643     
 Born           1   5.2068188917215749E-002
 Born           2   1.9190944615451354E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.780330185981562     
 Born           1   5.2068188917047668E-002
 Born           2   1.9190944615879143E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8937900074578113     
 Born           1   5.5432323326838930E-002
 Born           2   2.1726088650130012E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.202717737977327     
 Born           1   5.2068188917229259E-002
 Born           2   1.9190944615308139E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.780330185977258     
 Born           1   5.2068188917209726E-002
 Born           2   1.9190944616248940E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.196814229486542     
 Born           1   5.5432323326829749E-002
 Born           2   2.1726088651557082E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8865402119101082     
 Born           1   5.2068188917037281E-002
 Born           2   1.9190944616453388E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.780330185983438     
 Born           1   5.2068188917216755E-002
 Born           2   1.9190944616220796E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0993779843972984     
 Born           1   5.2068188917048321E-002
 Born           2   1.9190944615436663E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8937900074580796     
 Born           1   5.5432323326825662E-002
 Born           2   2.1726088651084964E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   523.05834221381008     
 Born           1   1.0898606037301920E-002
 Born           2   1.9845645307499901E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   387.63398598807470     
 Born           1   5.5432323326847707E-002
 Born           2   2.1726088650390817E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8865402119099164     
 Born           1   5.2068188917057674E-002
 Born           2   1.9190944616037295E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0993779844010643     
 Born           1   5.2068188917215749E-002
 Born           2   1.9190944615451354E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.780330185981562     
 Born           1   5.2068188917047668E-002
 Born           2   1.9190944615879143E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8937900074578113     
 Born           1   5.5432323326838930E-002
 Born           2   2.1726088650130012E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.202717737977327     
 Born           1   5.2068188917229259E-002
 Born           2   1.9190944615308139E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.780330185977258     
 Born           1   5.2068188917209726E-002
 Born           2   1.9190944616248940E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.196814229486542     
 Born           1   5.5432323326829749E-002
 Born           2   2.1726088651557082E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8865402119101082     
 Born           1   5.2068188917037281E-002
 Born           2   1.9190944616453388E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.780330185983438     
 Born           1   5.2068188917216755E-002
 Born           2   1.9190944616220796E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0993779843972984     
 Born           1   5.2068188917048321E-002
 Born           2   1.9190944615436663E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8937900074580796     
 Born           1   5.5432323326825662E-002
 Born           2   2.1726088651084964E-004
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   409.86586244357454     
 Born           1   9.2943060763353604E-003
 Born           2   1.6679559402389249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   387.95394985682799     
 Born           1   5.6850258358342079E-002
 Born           2   2.2657636393062750E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9851166380566108     
 Born           1   5.3338091139279988E-002
 Born           2   1.9996389382324518E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1847986555190468     
 Born           1   5.3338091139456770E-002
 Born           2   1.9996389382915256E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.977735639732991     
 Born           1   5.3338091139272431E-002
 Born           2   1.9996389382690959E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9926190418257175     
 Born           1   5.6850258358324857E-002
 Born           2   2.2657636393746844E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.373740942049466     
 Born           1   5.3338091139449879E-002
 Born           2   1.9996389383020356E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.977735639728621     
 Born           1   5.3338091139467365E-002
 Born           2   1.9996389383350718E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.367592121126075     
 Born           1   5.6850258358326071E-002
 Born           2   2.2657636393543147E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9851166380568044     
 Born           1   5.3338091139264049E-002
 Born           2   1.9996389383767133E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.977735639734956     
 Born           1   5.3338091139457741E-002
 Born           2   1.9996389383606530E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1847986555151229     
 Born           1   5.3338091139274763E-002
 Born           2   1.9996389383319084E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9926190418259848     
 Born           1   5.6850258358326834E-002
 Born           2   2.2657636393702541E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   485.72363459591298     
 Born           1   9.2943060763353604E-003
 Born           2   1.6679559402389249E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   387.95394985682799     
 Born           1   5.6850258358342079E-002
 Born           2   2.2657636393062750E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.9851166380566108     
 Born           1   5.3338091139279988E-002
 Born           2   1.9996389382324518E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1847986555190468     
 Born           1   5.3338091139456770E-002
 Born           2   1.9996389382915256E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.977735639732991     
 Born           1   5.3338091139272431E-002
 Born           2   1.9996389382690959E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.9926190418257175     
 Born           1   5.6850258358324857E-002
 Born           2   2.2657636393746844E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.373740942049466     
 Born           1   5.3338091139449879E-002
 Born           2   1.9996389383020356E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.977735639728621     
 Born           1   5.3338091139467365E-002
 Born           2   1.9996389383350718E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.367592121126075     
 Born           1   5.6850258358326071E-002
 Born           2   2.2657636393543147E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.9851166380568044     
 Born           1   5.3338091139264049E-002
 Born           2   1.9996389383767133E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.977735639734956     
 Born           1   5.3338091139457741E-002
 Born           2   1.9996389383606530E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1847986555151229     
 Born           1   5.3338091139274763E-002
 Born           2   1.9996389383319084E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.9926190418259848     
 Born           1   5.6850258358326834E-002
 Born           2   2.2657636393702541E-004
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   407.74678158183173     
 Born           1   8.0917022849219221E-003
 Born           2   1.4094698534949520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   385.97653374489710     
 Born           1   5.7887766473849626E-002
 Born           2   2.3458069977163755E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0413956588188880     
 Born           1   5.4248029644787331E-002
 Born           2   2.0685122548133711E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2335789379091713     
 Born           1   5.4248029644970309E-002
 Born           2   2.0685122548064037E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.090498693439741     
 Born           1   5.4248029644791404E-002
 Born           2   2.0685122548549901E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0491030824520307     
 Born           1   5.7887766473845637E-002
 Born           2   2.3458069977368208E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.471457946454056     
 Born           1   5.4248029644967451E-002
 Born           2   2.0685122549037214E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.090498693435327     
 Born           1   5.4248029644970601E-002
 Born           2   2.0685122548121218E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.465101255928474     
 Born           1   5.7887766473845005E-002
 Born           2   2.3458069976750668E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0413956588190922     
 Born           1   5.4248029644793819E-002
 Born           2   2.0685122546823314E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.090498693441775     
 Born           1   5.4248029644986255E-002
 Born           2   2.0685122548551901E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2335789379051096     
 Born           1   5.4248029644783619E-002
 Born           2   2.0685122548353975E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0491030824522998     
 Born           1   5.7887766473842667E-002
 Born           2   2.3458069977138718E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   461.57438879872677     
 Born           1   8.0917022849219221E-003
 Born           2   1.4094698534949520E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   385.97653374489710     
 Born           1   5.7887766473849626E-002
 Born           2   2.3458069977163755E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.0413956588188880     
 Born           1   5.4248029644787331E-002
 Born           2   2.0685122548133711E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2335789379091713     
 Born           1   5.4248029644970309E-002
 Born           2   2.0685122548064037E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.090498693439741     
 Born           1   5.4248029644791404E-002
 Born           2   2.0685122548549901E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.0491030824520307     
 Born           1   5.7887766473845637E-002
 Born           2   2.3458069977368208E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.471457946454056     
 Born           1   5.4248029644967451E-002
 Born           2   2.0685122549037214E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.090498693435327     
 Born           1   5.4248029644970601E-002
 Born           2   2.0685122548121218E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.465101255928474     
 Born           1   5.7887766473845005E-002
 Born           2   2.3458069976750668E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.0413956588190922     
 Born           1   5.4248029644793819E-002
 Born           2   2.0685122546823314E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.090498693441775     
 Born           1   5.4248029644986255E-002
 Born           2   2.0685122548551901E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2335789379051096     
 Born           1   5.4248029644783619E-002
 Born           2   2.0685122548353975E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.0491030824522998     
 Born           1   5.7887766473842667E-002
 Born           2   2.3458069977138718E-004
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   403.70832762179879     
 Born           1   7.2338389586737431E-003
 Born           2   1.2044896053177355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   381.53102993817606     
 Born           1   5.8356366951345030E-002
 Born           2   2.4036256130040873E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0377655335322249     
 Born           1   5.4623840964428613E-002
 Born           2   2.1177449510171559E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2304609594929978     
 Born           1   5.4623840964635906E-002
 Born           2   2.1177449509590904E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.083368004842329     
 Born           1   5.4623840964427996E-002
 Born           2   2.1177449509311266E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0456025274775991     
 Born           1   5.8356366951328488E-002
 Born           2   2.4036256132296525E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.465335614858443     
 Born           1   5.4623840964637529E-002
 Born           2   2.1177449508910686E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.083368004837942     
 Born           1   5.4623840964639146E-002
 Born           2   2.1177449509386827E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.458833066495986     
 Born           1   5.8356366951318038E-002
 Born           2   2.4036256133399184E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0377655335324238     
 Born           1   5.4623840964442866E-002
 Born           2   2.1177449509137073E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.083368004844406     
 Born           1   5.4623840964645502E-002
 Born           2   2.1177449508418754E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2304609594888705     
 Born           1   5.4623840964430605E-002
 Born           2   2.1177449510820248E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0456025274778789     
 Born           1   5.8356366951320446E-002
 Born           2   2.4036256132629403E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   445.12128922566592     
 Born           1   7.2338389586737431E-003
 Born           2   1.2044896053177355E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   381.53102993817606     
 Born           1   5.8356366951345030E-002
 Born           2   2.4036256130040873E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.0377655335322249     
 Born           1   5.4623840964428613E-002
 Born           2   2.1177449510171559E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2304609594929978     
 Born           1   5.4623840964635906E-002
 Born           2   2.1177449509590904E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.083368004842329     
 Born           1   5.4623840964427996E-002
 Born           2   2.1177449509311266E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.0456025274775991     
 Born           1   5.8356366951328488E-002
 Born           2   2.4036256132296525E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.465335614858443     
 Born           1   5.4623840964637529E-002
 Born           2   2.1177449508910686E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.083368004837942     
 Born           1   5.4623840964639146E-002
 Born           2   2.1177449509386827E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.458833066495986     
 Born           1   5.8356366951318038E-002
 Born           2   2.4036256133399184E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.0377655335324238     
 Born           1   5.4623840964442866E-002
 Born           2   2.1177449509137073E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.083368004844406     
 Born           1   5.4623840964645502E-002
 Born           2   2.1177449508418754E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2304609594888705     
 Born           1   5.4623840964430605E-002
 Born           2   2.1177449510820248E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.0456025274778789     
 Born           1   5.8356366951320446E-002
 Born           2   2.4036256132629403E-004
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   397.22321962527883     
 Born           1   6.6474176029582875E-003
 Born           2   1.0454928456974145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   374.37796009443809     
 Born           1   5.8142368101242591E-002
 Born           2   2.4326119726659481E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9650691858090106     
 Born           1   5.4362254376358096E-002
 Born           2   2.1416010811657618E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1675106743338048     
 Born           1   5.4362254376552274E-002
 Born           2   2.1416010812657014E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.938010729224366     
 Born           1   5.4362254376356320E-002
 Born           2   2.1416010812488250E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9729416081626932     
 Born           1   5.8142368101238164E-002
 Born           2   2.4326119727855023E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.339493355387937     
 Born           1   5.4362254376561996E-002
 Born           2   2.1416010812369695E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.938010729220075     
 Born           1   5.4362254376554703E-002
 Born           2   2.1416010813316808E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.332924413815645     
 Born           1   5.8142368101240439E-002
 Born           2   2.4326119727491227E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9650691858092140     
 Born           1   5.4362254376359359E-002
 Born           2   2.1416010812488889E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.938010729226438     
 Born           1   5.4362254376555993E-002
 Born           2   2.1416010812807455E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1675106743296597     
 Born           1   5.4362254376361836E-002
 Born           2   2.1416010811484251E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9729416081629587     
 Born           1   5.8142368101246754E-002
 Born           2   2.4326119727203062E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   434.01571630519959     
 Born           1   6.6474176029582875E-003
 Born           2   1.0454928456974145E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   374.37796009443809     
 Born           1   5.8142368101242591E-002
 Born           2   2.4326119726659481E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.9650691858090106     
 Born           1   5.4362254376358096E-002
 Born           2   2.1416010811657618E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1675106743338048     
 Born           1   5.4362254376552274E-002
 Born           2   2.1416010812657014E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.938010729224366     
 Born           1   5.4362254376356320E-002
 Born           2   2.1416010812488250E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.9729416081626932     
 Born           1   5.8142368101238164E-002
 Born           2   2.4326119727855023E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.339493355387937     
 Born           1   5.4362254376561996E-002
 Born           2   2.1416010812369695E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.938010729220075     
 Born           1   5.4362254376554703E-002
 Born           2   2.1416010813316808E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.332924413815645     
 Born           1   5.8142368101240439E-002
 Born           2   2.4326119727491227E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.9650691858092140     
 Born           1   5.4362254376359359E-002
 Born           2   2.1416010812488889E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.938010729226438     
 Born           1   5.4362254376555993E-002
 Born           2   2.1416010812807455E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1675106743296597     
 Born           1   5.4362254376361836E-002
 Born           2   2.1416010811484251E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.9729416081629587     
 Born           1   5.8142368101246754E-002
 Born           2   2.4326119727203062E-004
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   387.91824021077400     
 Born           1   6.2608832208388707E-003
 Born           2   9.2453214868546923E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   364.71892760282128     
 Born           1   5.7264043290179548E-002
 Born           2   2.4314317305425940E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8279416902056118     
 Born           1   5.3483725033391404E-002
 Born           2   2.1389982393926830E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0487419827502089     
 Born           1   5.3483725033612768E-002
 Born           2   2.1389982392643693E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.663695947299898     
 Born           1   5.3483725033389128E-002
 Born           2   2.1389982393757182E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8357543301898209     
 Born           1   5.7264043290174912E-002
 Born           2   2.4314317305070259E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.101956585907626     
 Born           1   5.3483725033611457E-002
 Born           2   2.1389982392849949E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.663695947295757     
 Born           1   5.3483725033610416E-002
 Born           2   2.1389982392965969E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.095403601716338     
 Born           1   5.7264043290177216E-002
 Born           2   2.4314317305662548E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8279416902057983     
 Born           1   5.3483725033398204E-002
 Born           2   2.1389982393442766E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.663695947301941     
 Born           1   5.3483725033624710E-002
 Born           2   2.1389982391900521E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0487419827461020     
 Born           1   5.3483725033403165E-002
 Born           2   2.1389982393542933E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8357543301900749     
 Born           1   5.7264043290174656E-002
 Born           2   2.4314317304876230E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   426.29168506839312     
 Born           1   6.2608832208388707E-003
 Born           2   9.2453214868546923E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   364.71892760282128     
 Born           1   5.7264043290179548E-002
 Born           2   2.4314317305425940E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8279416902056118     
 Born           1   5.3483725033391404E-002
 Born           2   2.1389982393926830E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0487419827502089     
 Born           1   5.3483725033612768E-002
 Born           2   2.1389982392643693E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.663695947299898     
 Born           1   5.3483725033389128E-002
 Born           2   2.1389982393757182E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8357543301898209     
 Born           1   5.7264043290174912E-002
 Born           2   2.4314317305070259E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.101956585907626     
 Born           1   5.3483725033611457E-002
 Born           2   2.1389982392849949E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.663695947295757     
 Born           1   5.3483725033610416E-002
 Born           2   2.1389982392965969E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.095403601716338     
 Born           1   5.7264043290177216E-002
 Born           2   2.4314317305662548E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8279416902057983     
 Born           1   5.3483725033398204E-002
 Born           2   2.1389982393442766E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.663695947301941     
 Born           1   5.3483725033624710E-002
 Born           2   2.1389982391900521E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0487419827461020     
 Born           1   5.3483725033403165E-002
 Born           2   2.1389982393542933E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8357543301900749     
 Born           1   5.7264043290174656E-002
 Born           2   2.4314317304876230E-004
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   376.02034552029085     
 Born           1   6.0137792986799882E-003
 Born           2   8.3427438776732866E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   353.35883911794497     
 Born           1   5.5878032136794278E-002
 Born           2   2.4048322967845572E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6447420639036281     
 Born           1   5.2137548242653715E-002
 Born           2   2.1141959408306433E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8900580288994711     
 Born           1   5.2137548242876662E-002
 Born           2   2.1141959408460661E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.297160058741248     
 Born           1   5.2137548242646686E-002
 Born           2   2.1141959409023571E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6524180756202176     
 Born           1   5.5878032136795479E-002
 Born           2   2.4048322968895337E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7845407518366674     
 Born           1   5.2137548242879167E-002
 Born           2   2.1141959407576391E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.297160058737276     
 Born           1   5.2137548242875552E-002
 Born           2   2.1141959407947565E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7780723642165519     
 Born           1   5.5878032136788637E-002
 Born           2   2.4048322969127701E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6447420639038182     
 Born           1   5.2137548242647824E-002
 Born           2   2.1141959409350347E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.297160058743257     
 Born           1   5.2137548242866455E-002
 Born           2   2.1141959408305040E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8900580288954458     
 Born           1   5.2137548242651773E-002
 Born           2   2.1141959408581528E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6524180756204707     
 Born           1   5.5878032136799961E-002
 Born           2   2.4048322968432071E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   420.72765057039578     
 Born           1   6.0137792986799882E-003
 Born           2   8.3427438776732866E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   353.35883911794497     
 Born           1   5.5878032136794278E-002
 Born           2   2.4048322967845572E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6447420639036281     
 Born           1   5.2137548242653715E-002
 Born           2   2.1141959408306433E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.8900580288994711     
 Born           1   5.2137548242876662E-002
 Born           2   2.1141959408460661E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.297160058741248     
 Born           1   5.2137548242646686E-002
 Born           2   2.1141959409023571E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6524180756202176     
 Born           1   5.5878032136795479E-002
 Born           2   2.4048322968895337E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.7845407518366674     
 Born           1   5.2137548242879167E-002
 Born           2   2.1141959407576391E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.297160058737276     
 Born           1   5.2137548242875552E-002
 Born           2   2.1141959407947565E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.7780723642165519     
 Born           1   5.5878032136788637E-002
 Born           2   2.4048322969127701E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6447420639038182     
 Born           1   5.2137548242647824E-002
 Born           2   2.1141959409350347E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.297160058743257     
 Born           1   5.2137548242866455E-002
 Born           2   2.1141959408305040E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.8900580288954458     
 Born           1   5.2137548242651773E-002
 Born           2   2.1141959408581528E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6524180756204707     
 Born           1   5.5878032136799961E-002
 Born           2   2.4048322968432071E-004
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   362.43707254741025     
 Born           1   5.8598780359383155E-003
 Born           2   7.6836208079900123E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   341.50173005949154     
 Born           1   5.4228001166070974E-002
 Born           2   2.3618942514221317E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4417787258762571     
 Born           1   5.0553236053443494E-002
 Born           2   2.0752387749355437E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7142490125504510     
 Born           1   5.0553236053640795E-002
 Born           2   2.0752387748663054E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.891051382896864     
 Born           1   5.0553236053438623E-002
 Born           2   2.0752387748954596E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4492727445190390     
 Born           1   5.4228001166065097E-002
 Born           2   2.3618942513081305E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4328435331542639     
 Born           1   5.0553236053642439E-002
 Born           2   2.0752387748972524E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.891051382893096     
 Born           1   5.0553236053644021E-002
 Born           2   2.0752387749054373E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4265029949696153     
 Born           1   5.4228001166070357E-002
 Born           2   2.3618942513323516E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4417787258764330     
 Born           1   5.0553236053443536E-002
 Born           2   2.0752387749669468E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.891051382898812     
 Born           1   5.0553236053650405E-002
 Born           2   2.0752387749028425E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7142490125465280     
 Born           1   5.0553236053443938E-002
 Born           2   2.0752387749136509E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4492727445192806     
 Born           1   5.4228001166064466E-002
 Born           2   2.3618942513413971E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   416.60649259030697     
 Born           1   5.8598780359383155E-003
 Born           2   7.6836208079900123E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   341.50173005949154     
 Born           1   5.4228001166070974E-002
 Born           2   2.3618942514221317E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4417787258762571     
 Born           1   5.0553236053443494E-002
 Born           2   2.0752387749355437E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7142490125504510     
 Born           1   5.0553236053640795E-002
 Born           2   2.0752387748663054E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.891051382896864     
 Born           1   5.0553236053438623E-002
 Born           2   2.0752387748954596E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4492727445190390     
 Born           1   5.4228001166065097E-002
 Born           2   2.3618942513081305E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.4328435331542639     
 Born           1   5.0553236053642439E-002
 Born           2   2.0752387748972524E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.891051382893096     
 Born           1   5.0553236053644021E-002
 Born           2   2.0752387749054373E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.4265029949696153     
 Born           1   5.4228001166070357E-002
 Born           2   2.3618942513323516E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4417787258764330     
 Born           1   5.0553236053443536E-002
 Born           2   2.0752387749669468E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.891051382898812     
 Born           1   5.0553236053650405E-002
 Born           2   2.0752387749028425E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7142490125465280     
 Born           1   5.0553236053443938E-002
 Born           2   2.0752387749136509E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4492727445192806     
 Born           1   5.4228001166064466E-002
 Born           2   2.3618942513413971E-004
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   348.47939146105796     
 Born           1   5.7663584716042098E-003
 Born           2   7.2151571870206022E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   330.39685879444079     
 Born           1   5.2570956196510442E-002
 Born           2   2.3130124218050520E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2457031947819956     
 Born           1   4.8971545160908340E-002
 Born           2   2.0312956075636449E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5444029066829588     
 Born           1   4.8971545161115335E-002
 Born           2   2.0312956075916333E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.498707599064923     
 Born           1   4.8971545160913357E-002
 Born           2   2.0312956075239198E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2530044973421530     
 Born           1   5.2570956196517311E-002
 Born           2   2.3130124217482823E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0930605477667665     
 Born           1   4.8971545161113537E-002
 Born           2   2.0312956075173920E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.498707599061321     
 Born           1   4.8971545161122239E-002
 Born           2   2.0312956075618966E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0868623426826609     
 Born           1   5.2570956196517041E-002
 Born           2   2.3130124217813800E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2457031947821662     
 Born           1   4.8971545160916147E-002
 Born           2   2.0312956074716940E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.498707599066838     
 Born           1   4.8971545161112857E-002
 Born           2   2.0312956075393783E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5444029066791556     
 Born           1   4.8971545160913003E-002
 Born           2   2.0312956075460074E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2530044973423857     
 Born           1   5.2570956196505488E-002
 Born           2   2.3130124217959176E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   413.52860211362776     
 Born           1   5.7663584716042098E-003
 Born           2   7.2151571870206022E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   330.39685879444079     
 Born           1   5.2570956196510442E-002
 Born           2   2.3130124218050520E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.2457031947819956     
 Born           1   4.8971545160908340E-002
 Born           2   2.0312956075636449E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.5444029066829588     
 Born           1   4.8971545161115335E-002
 Born           2   2.0312956075916333E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.498707599064923     
 Born           1   4.8971545160913357E-002
 Born           2   2.0312956075239198E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.2530044973421530     
 Born           1   5.2570956196517311E-002
 Born           2   2.3130124217482823E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.0930605477667665     
 Born           1   4.8971545161113537E-002
 Born           2   2.0312956075173920E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.498707599061321     
 Born           1   4.8971545161122239E-002
 Born           2   2.0312956075618966E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.0868623426826609     
 Born           1   5.2570956196517041E-002
 Born           2   2.3130124217813800E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.2457031947821662     
 Born           1   4.8971545160916147E-002
 Born           2   2.0312956074716940E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.498707599066838     
 Born           1   4.8971545161112857E-002
 Born           2   2.0312956075393783E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.5444029066791556     
 Born           1   4.8971545160913003E-002
 Born           2   2.0312956075460074E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.2530044973423857     
 Born           1   5.2570956196505488E-002
 Born           2   2.3130124217959176E-004
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   335.46312506845715     
 Born           1   5.7112148789368270E-003
 Born           2   6.8954742837679915E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   321.07233404126725     
 Born           1   5.1122508768255318E-002
 Born           2   2.2673953315898368E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0782090365798913     
 Born           1   4.7593661922617006E-002
 Born           2   1.9904670310589185E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3993130087963870     
 Born           1   4.7593661922817783E-002
 Born           2   1.9904670310254532E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.163545788369358     
 Born           1   4.7593661922614293E-002
 Born           2   1.9904670310318229E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0853368491591624     
 Born           1   5.1122508768251078E-002
 Born           2   2.2673953316848346E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8027957747803871     
 Born           1   4.7593661922822668E-002
 Born           2   1.9904670309674508E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.163545788365875     
 Born           1   4.7593661922817117E-002
 Born           2   1.9904670310003252E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7967290259700448     
 Born           1   5.1122508768261604E-002
 Born           2   2.2673953315779314E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0782090365800654     
 Born           1   4.7593661922615681E-002
 Born           2   1.9904670309579394E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.163545788371234     
 Born           1   4.7593661922825825E-002
 Born           2   1.9904670309226085E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3993130087926859     
 Born           1   4.7593661922615882E-002
 Born           2   1.9904670310948215E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0853368491593693     
 Born           1   5.1122508768248739E-002
 Born           2   2.2673953317105990E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   411.28383119703119     
 Born           1   5.7112148789368270E-003
 Born           2   6.8954742837679915E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   321.07233404126725     
 Born           1   5.1122508768255318E-002
 Born           2   2.2673953315898368E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.0782090365798913     
 Born           1   4.7593661922617006E-002
 Born           2   1.9904670310589185E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.3993130087963870     
 Born           1   4.7593661922817783E-002
 Born           2   1.9904670310254532E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.163545788369358     
 Born           1   4.7593661922614293E-002
 Born           2   1.9904670310318229E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.0853368491591624     
 Born           1   5.1122508768251078E-002
 Born           2   2.2673953316848346E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.8027957747803871     
 Born           1   4.7593661922822668E-002
 Born           2   1.9904670309674508E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.163545788365875     
 Born           1   4.7593661922817117E-002
 Born           2   1.9904670310003252E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.7967290259700448     
 Born           1   5.1122508768261604E-002
 Born           2   2.2673953315779314E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.0782090365800654     
 Born           1   4.7593661922615681E-002
 Born           2   1.9904670309579394E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.163545788371234     
 Born           1   4.7593661922825825E-002
 Born           2   1.9904670309226085E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.3993130087926859     
 Born           1   4.7593661922615882E-002
 Born           2   1.9904670310948215E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.0853368491593693     
 Born           1   5.1122508768248739E-002
 Born           2   2.2673953317105990E-004
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   324.42975747242355     
 Born           1   5.6804411521039141E-003
 Born           2   6.6933495869144712E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   314.24031794790955     
 Born           1   5.0035825081735701E-002
 Born           2   2.2318866557234488E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9542884828059002     
 Born           1   4.6562010109810086E-002
 Born           2   1.9587605457034018E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2919674322203969     
 Born           1   4.6562010110008802E-002
 Born           2   1.9587605457264083E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9155722569810365     
 Born           1   4.6562010109808108E-002
 Born           2   1.9587605457322671E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9612838745557175     
 Born           1   5.0035825081730122E-002
 Born           2   2.2318866557860138E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5880383599272978     
 Born           1   4.6562010110008177E-002
 Born           2   1.9587605457143056E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9155722569776650     
 Born           1   4.6562010110008684E-002
 Born           2   1.9587605457036870E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5820733928331965     
 Born           1   5.0035825081726083E-002
 Born           2   2.2318866557871099E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9542884828060529     
 Born           1   4.6562010109810287E-002
 Born           2   1.9587605457109687E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9155722569828555     
 Born           1   4.6562010110004999E-002
 Born           2   1.9587605456947597E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2919674322167554     
 Born           1   4.6562010109814651E-002
 Born           2   1.9587605456741243E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9612838745559156     
 Born           1   5.0035825081732523E-002
 Born           2   2.2318866557583588E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   409.76899352212075     
 Born           1   5.6804411521039141E-003
 Born           2   6.6933495869144712E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   314.24031794790955     
 Born           1   5.0035825081735701E-002
 Born           2   2.2318866557234488E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.9542884828059002     
 Born           1   4.6562010109810086E-002
 Born           2   1.9587605457034018E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.2919674322203969     
 Born           1   4.6562010110008802E-002
 Born           2   1.9587605457264083E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.9155722569810365     
 Born           1   4.6562010109808108E-002
 Born           2   1.9587605457322671E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.9612838745557175     
 Born           1   5.0035825081730122E-002
 Born           2   2.2318866557860138E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.5880383599272978     
 Born           1   4.6562010110008177E-002
 Born           2   1.9587605457143056E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.9155722569776650     
 Born           1   4.6562010110008684E-002
 Born           2   1.9587605457036870E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.5820733928331965     
 Born           1   5.0035825081726083E-002
 Born           2   2.2318866557871099E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.9542884828060529     
 Born           1   4.6562010109810287E-002
 Born           2   1.9587605457109687E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.9155722569828555     
 Born           1   4.6562010110004999E-002
 Born           2   1.9587605456947597E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.2919674322167554     
 Born           1   4.6562010109814651E-002
 Born           2   1.9587605456741243E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.9612838745559156     
 Born           1   5.0035825081732523E-002
 Born           2   2.2318866557583588E-004
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   316.05989184030949     
 Born           1   5.6657391598974489E-003
 Born           2   6.5876862826738016E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   310.32360857014220     
 Born           1   4.9404645576013442E-002
 Born           2   2.2108467373362149E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8828760973464416     
 Born           1   4.5963472008893967E-002
 Born           2   1.9399968106335552E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2301065318931723     
 Born           1   4.5963472009090567E-002
 Born           2   1.9399968106283860E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7726698325574919     
 Born           1   4.5963472008888673E-002
 Born           2   1.9399968106730112E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8897938372747189     
 Born           1   4.9404645576018293E-002
 Born           2   2.2108467372820693E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4642772587927180     
 Born           1   4.5963472009096916E-002
 Born           2   1.9399968105882328E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7726698325541772     
 Born           1   4.5963472009094571E-002
 Born           2   1.9399968105934427E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4583724383181274     
 Born           1   4.9404645576016877E-002
 Born           2   2.2108467373175856E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8828760973466023     
 Born           1   4.5963472008892822E-002
 Born           2   1.9399968106626625E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7726698325593020     
 Born           1   4.5963472009081796E-002
 Born           2   1.9399968106493533E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2301065318895725     
 Born           1   4.5963472008899178E-002
 Born           2   1.9399968105765250E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8897938372749223     
 Born           1   4.9404645576013775E-002
 Born           2   2.2108467373339329E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   408.93736896043856     
 Born           1   5.6657391598974489E-003
 Born           2   6.5876862826738016E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   310.32360857014220     
 Born           1   4.9404645576013442E-002
 Born           2   2.2108467373362149E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.8828760973464416     
 Born           1   4.5963472008893967E-002
 Born           2   1.9399968106335552E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.2301065318931723     
 Born           1   4.5963472009090567E-002
 Born           2   1.9399968106283860E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.7726698325574919     
 Born           1   4.5963472008888673E-002
 Born           2   1.9399968106730112E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.8897938372747189     
 Born           1   4.9404645576018293E-002
 Born           2   2.2108467372820693E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.4642772587927180     
 Born           1   4.5963472009096916E-002
 Born           2   1.9399968105882328E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.7726698325541772     
 Born           1   4.5963472009094571E-002
 Born           2   1.9399968105934427E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.4583724383181274     
 Born           1   4.9404645576016877E-002
 Born           2   2.2108467373175856E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.8828760973466023     
 Born           1   4.5963472008892822E-002
 Born           2   1.9399968106626625E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.7726698325593020     
 Born           1   4.5963472009081796E-002
 Born           2   1.9399968106493533E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.2301065318895725     
 Born           1   4.5963472008899178E-002
 Born           2   1.9399968105765250E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.8897938372749223     
 Born           1   4.9404645576013775E-002
 Born           2   2.2108467373339329E-004
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   316.61100628340148     
 Born           1   5.6246502049775828E-003
 Born           2   6.2365809572392487E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   295.17533704282482     
 Born           1   4.6916627582622869E-002
 Born           2   2.1254984740121411E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6046736217186979     
 Born           1   4.3608062962334646E-002
 Born           2   1.8640141628405334E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9891123533222150     
 Born           1   4.3608062962522336E-002
 Born           2   1.8640141628979156E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2159544415205268     
 Born           1   4.3608062962324556E-002
 Born           2   1.8640141628328442E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6112809281751037     
 Born           1   4.6916627582624715E-002
 Born           2   2.1254984740044330E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9821292245626490     
 Born           1   4.3608062962514481E-002
 Born           2   1.8640141628853499E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2159544415174377     
 Born           1   4.3608062962522801E-002
 Born           2   1.8640141629080119E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9764675354657406     
 Born           1   4.6916627582620891E-002
 Born           2   2.1254984739823858E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6046736217188435     
 Born           1   4.3608062962332564E-002
 Born           2   1.8640141628532768E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2159544415222392     
 Born           1   4.3608062962521781E-002
 Born           2   1.8640141628667282E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9891123533187693     
 Born           1   4.3608062962335749E-002
 Born           2   1.8640141628150394E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6112809281752858     
 Born           1   4.6916627582624125E-002
 Born           2   2.1254984739890278E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   405.89469735416151     
 Born           1   5.6246502049775828E-003
 Born           2   6.2365809572392487E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   295.17533704282482     
 Born           1   4.6916627582622869E-002
 Born           2   2.1254984740121411E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.6046736217186979     
 Born           1   4.3608062962334646E-002
 Born           2   1.8640141628405334E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.9891123533222150     
 Born           1   4.3608062962522336E-002
 Born           2   1.8640141628979156E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.2159544415205268     
 Born           1   4.3608062962324556E-002
 Born           2   1.8640141628328442E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.6112809281751037     
 Born           1   4.6916627582624715E-002
 Born           2   2.1254984740044330E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.9821292245626490     
 Born           1   4.3608062962514481E-002
 Born           2   1.8640141628853499E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.2159544415174377     
 Born           1   4.3608062962522801E-002
 Born           2   1.8640141629080119E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.9764675354657406     
 Born           1   4.6916627582620891E-002
 Born           2   2.1254984739823858E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.6046736217188435     
 Born           1   4.3608062962332564E-002
 Born           2   1.8640141628532768E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.2159544415222392     
 Born           1   4.3608062962521781E-002
 Born           2   1.8640141628667282E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.9891123533187693     
 Born           1   4.3608062962335749E-002
 Born           2   1.8640141628150394E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.6112809281752858     
 Born           1   4.6916627582624125E-002
 Born           2   2.1254984739890278E-004
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   311.19513469275086     
 Born           1   5.5971690613663772E-003
 Born           2   5.5219037411419978E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   245.10673216492651     
 Born           1   3.8321426804704954E-002
 Born           2   1.8108038961673760E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6712300221716911     
 Born           1   3.5503716378007595E-002
 Born           2   1.5849053009561986E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1804988070699483     
 Born           1   3.5503716378183343E-002
 Born           2   1.5849053008724871E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3479572604576875     
 Born           1   3.5503716378011980E-002
 Born           2   1.5849053008798721E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6767273675865049     
 Born           1   3.8321426804701311E-002
 Born           2   1.8108038961688158E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3643097172685037     
 Born           1   3.5503716378183309E-002
 Born           2   1.5849053008658783E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3479572604552770     
 Born           1   3.5503716378187895E-002
 Born           2   1.5849053008647586E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3595398780147923     
 Born           1   3.8321426804703268E-002
 Born           2   1.8108038962134988E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6712300221718221     
 Born           1   3.5503716378011689E-002
 Born           2   1.5849053009376907E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3479572604591352     
 Born           1   3.5503716378175038E-002
 Born           2   1.5849053009824265E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1804988070670683     
 Born           1   3.5503716378010766E-002
 Born           2   1.5849053009525237E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6767273675866572     
 Born           1   3.8321426804699965E-002
 Born           2   1.8108038962273855E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   396.40196371424378     
 Born           1   5.5971690613663772E-003
 Born           2   5.5219037411419978E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   245.10673216492651     
 Born           1   3.8321426804704954E-002
 Born           2   1.8108038961673760E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.6712300221716911     
 Born           1   3.5503716378007595E-002
 Born           2   1.5849053009561986E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.1804988070699483     
 Born           1   3.5503716378183343E-002
 Born           2   1.5849053008724871E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.3479572604576875     
 Born           1   3.5503716378011980E-002
 Born           2   1.5849053008798721E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.6767273675865049     
 Born           1   3.8321426804701311E-002
 Born           2   1.8108038961688158E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.3643097172685037     
 Born           1   3.5503716378183309E-002
 Born           2   1.5849053008658783E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.3479572604552770     
 Born           1   3.5503716378187895E-002
 Born           2   1.5849053008647586E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.3595398780147923     
 Born           1   3.8321426804703268E-002
 Born           2   1.8108038962134988E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.6712300221718221     
 Born           1   3.5503716378011689E-002
 Born           2   1.5849053009376907E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.3479572604591352     
 Born           1   3.5503716378175038E-002
 Born           2   1.5849053009824265E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.1804988070670683     
 Born           1   3.5503716378010766E-002
 Born           2   1.5849053009525237E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.6767273675866572     
 Born           1   3.8321426804699965E-002
 Born           2   1.8108038962273855E-004
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   254.21479006805865     
 Born           1   5.6475395998856186E-003
 Born           2   5.2715357317810334E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   200.72291114767432     
 Born           1   3.0377104010367400E-002
 Born           2   1.5021402133966858E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8348049751986890     
 Born           1   2.8043354365904157E-002
 Born           2   1.3120186644505408E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4559154067748628     
 Born           1   2.8043354366048226E-002
 Born           2   1.3120186644235884E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6740423096654640     
 Born           1   2.8043354365906253E-002
 Born           2   1.3120186644569699E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8392374877355238     
 Born           1   3.0377104010367272E-002
 Born           2   1.5021402133485136E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9145531673675622     
 Born           1   2.8043354366048722E-002
 Born           2   1.3120186644620578E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6740423096635837     
 Born           1   2.8043354366048802E-002
 Born           2   1.3120186644342412E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9106606970973239     
 Born           1   3.0377104010369058E-002
 Born           2   1.5021402133126485E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8348049751987658     
 Born           1   2.8043354365907380E-002
 Born           2   1.3120186644586203E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6740423096666461     
 Born           1   2.8043354366049385E-002
 Born           2   1.3120186644516353E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4559154067724931     
 Born           1   2.8043354365905007E-002
 Born           2   1.3120186644245910E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8392374877356357     
 Born           1   3.0377104010368226E-002
 Born           2   1.5021402133436740E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   386.90432600510366     
 Born           1   5.6475395998856186E-003
 Born           2   5.2715357317810334E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   200.72291114767432     
 Born           1   3.0377104010367400E-002
 Born           2   1.5021402133966858E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8348049751986890     
 Born           1   2.8043354365904157E-002
 Born           2   1.3120186644505408E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4559154067748628     
 Born           1   2.8043354366048226E-002
 Born           2   1.3120186644235884E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6740423096654640     
 Born           1   2.8043354365906253E-002
 Born           2   1.3120186644569699E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8392374877355238     
 Born           1   3.0377104010367272E-002
 Born           2   1.5021402133485136E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9145531673675622     
 Born           1   2.8043354366048722E-002
 Born           2   1.3120186644620578E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6740423096635837     
 Born           1   2.8043354366048802E-002
 Born           2   1.3120186644342412E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9106606970973239     
 Born           1   3.0377104010369058E-002
 Born           2   1.5021402133126485E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8348049751987658     
 Born           1   2.8043354365907380E-002
 Born           2   1.3120186644586203E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6740423096666461     
 Born           1   2.8043354366049385E-002
 Born           2   1.3120186644516353E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4559154067724931     
 Born           1   2.8043354365905007E-002
 Born           2   1.3120186644245910E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8392374877356357     
 Born           1   3.0377104010368226E-002
 Born           2   1.5021402133436740E-004
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   198.90643229647225     
 Born           1   5.5577946443674704E-003
 Born           2   5.0088215279164270E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   203.07985299829804     
 Born           1   2.9635599826832140E-002
 Born           2   1.4917053868334520E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7253360115931828     
 Born           1   2.7310752819816406E-002
 Born           2   1.3020338515508191E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3611016148332076     
 Born           1   2.7310752819960409E-002
 Born           2   1.3020338514968646E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4550554879180329     
 Born           1   2.7310752819816386E-002
 Born           2   1.3020338515300618E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7297196266993677     
 Born           1   2.9635599826829919E-002
 Born           2   1.4917053868347175E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7249283652456633     
 Born           1   2.7310752819958442E-002
 Born           2   1.3020338514994044E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4550554879162432     
 Born           1   2.7310752819958376E-002
 Born           2   1.3020338515482900E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7210495027066388     
 Born           1   2.9635599826830027E-002
 Born           2   1.4917053868377682E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7253360115932694     
 Born           1   2.7310752819815227E-002
 Born           2   1.3020338515499263E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4550554879192301     
 Born           1   2.7310752819958206E-002
 Born           2   1.3020338515141034E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3611016148308388     
 Born           1   2.7310752819816483E-002
 Born           2   1.3020338515195814E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7297196266994757     
 Born           1   2.9635599826832559E-002
 Born           2   1.4917053868376517E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   382.79849148972028     
 Born           1   5.5577946443674704E-003
 Born           2   5.0088215279164270E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   203.07985299829804     
 Born           1   2.9635599826832140E-002
 Born           2   1.4917053868334520E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7253360115931828     
 Born           1   2.7310752819816406E-002
 Born           2   1.3020338515508191E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3611016148332076     
 Born           1   2.7310752819960409E-002
 Born           2   1.3020338514968646E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4550554879180329     
 Born           1   2.7310752819816386E-002
 Born           2   1.3020338515300618E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7297196266993677     
 Born           1   2.9635599826829919E-002
 Born           2   1.4917053868347175E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7249283652456633     
 Born           1   2.7310752819958442E-002
 Born           2   1.3020338514994044E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4550554879162432     
 Born           1   2.7310752819958376E-002
 Born           2   1.3020338515482900E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7210495027066388     
 Born           1   2.9635599826830027E-002
 Born           2   1.4917053868377682E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7253360115932694     
 Born           1   2.7310752819815227E-002
 Born           2   1.3020338515499263E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4550554879192301     
 Born           1   2.7310752819958206E-002
 Born           2   1.3020338515141034E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3611016148308388     
 Born           1   2.7310752819816483E-002
 Born           2   1.3020338515195814E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7297196266994757     
 Born           1   2.9635599826832559E-002
 Born           2   1.4917053868376517E-004
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   197.86866155653939     
 Born           1   5.3549507864293754E-003
 Born           2   4.5075276218240044E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   227.11162267696838     
 Born           1   3.1521905008509897E-002
 Born           2   1.6068629692266966E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8523169117324785     
 Born           1   2.9000142146648675E-002
 Born           2   1.4020953041527599E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4711440970002183     
 Born           1   2.9000142146803364E-002
 Born           2   1.4020953041646148E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7093871809926657     
 Born           1   2.9000142146651683E-002
 Born           2   1.4020953041171566E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8570703970724791     
 Born           1   3.1521905008511958E-002
 Born           2   1.6068629692165014E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9452862306404004     
 Born           1   2.9000142146804176E-002
 Born           2   1.4020953041479078E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7093871809907712     
 Born           1   2.9000142146805748E-002
 Born           2   1.4020953041594727E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9410412680859199     
 Born           1   3.1521905008508225E-002
 Born           2   1.6068629692247914E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8523169117325713     
 Born           1   2.9000142146653456E-002
 Born           2   1.4020953041165803E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7093871809939376     
 Born           1   2.9000142146805411E-002
 Born           2   1.4020953041419954E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4711440969976066     
 Born           1   2.9000142146649536E-002
 Born           2   1.4020953040810944E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8570703970725977     
 Born           1   3.1521905008511500E-002
 Born           2   1.6068629692888025E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   379.21776090134625     
 Born           1   5.3549507864293754E-003
 Born           2   4.5075276218240044E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   227.11162267696838     
 Born           1   3.1521905008509897E-002
 Born           2   1.6068629692266966E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8523169117324785     
 Born           1   2.9000142146648675E-002
 Born           2   1.4020953041527599E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4711440970002183     
 Born           1   2.9000142146803364E-002
 Born           2   1.4020953041646148E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7093871809926657     
 Born           1   2.9000142146651683E-002
 Born           2   1.4020953041171566E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8570703970724791     
 Born           1   3.1521905008511958E-002
 Born           2   1.6068629692165014E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9452862306404004     
 Born           1   2.9000142146804176E-002
 Born           2   1.4020953041479078E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7093871809907712     
 Born           1   2.9000142146805748E-002
 Born           2   1.4020953041594727E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9410412680859199     
 Born           1   3.1521905008508225E-002
 Born           2   1.6068629692247914E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8523169117325713     
 Born           1   2.9000142146653456E-002
 Born           2   1.4020953041165803E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7093871809939376     
 Born           1   2.9000142146805411E-002
 Born           2   1.4020953041419954E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4711440969976066     
 Born           1   2.9000142146649536E-002
 Born           2   1.4020953040810944E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8570703970725977     
 Born           1   3.1521905008511500E-002
 Born           2   1.6068629692888025E-004
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   222.56639842666078     
 Born           1   5.1675563154765704E-003
 Born           2   4.0087304792122584E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   252.80043646908538     
 Born           1   3.3546700565196971E-002
 Born           2   1.7288853932925137E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9911061073461505     
 Born           1   3.0816831317777078E-002
 Born           2   1.5081571053397454E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5914178583784886     
 Born           1   3.0816831317947536E-002
 Born           2   1.5081571054602303E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9873602564203399     
 Born           1   3.0816831317778137E-002
 Born           2   1.5081571053413205E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9962542493935795     
 Born           1   3.3546700565195410E-002
 Born           2   1.7288853933325867E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1861231826192862     
 Born           1   3.0816831317945471E-002
 Born           2   1.5081571054486733E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9873602564183548     
 Born           1   3.0816831317947484E-002
 Born           2   1.5081571054156796E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1814888354931430     
 Born           1   3.3546700565194230E-002
 Born           2   1.7288853933899924E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9911061073462317     
 Born           1   3.0816831317775746E-002
 Born           2   1.5081571053894823E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9873602564217672     
 Born           1   3.0816831317957580E-002
 Born           2   1.5081571052942249E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5914178583756224     
 Born           1   3.0816831317776915E-002
 Born           2   1.5081571053768953E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9962542493937074     
 Born           1   3.3546700565194716E-002
 Born           2   1.7288853933656014E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   376.06296413901390     
 Born           1   5.1675563154765704E-003
 Born           2   4.0087304792122584E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   252.80043646908538     
 Born           1   3.3546700565196971E-002
 Born           2   1.7288853932925137E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9911061073461505     
 Born           1   3.0816831317777078E-002
 Born           2   1.5081571053397454E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5914178583784886     
 Born           1   3.0816831317947536E-002
 Born           2   1.5081571054602303E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9873602564203399     
 Born           1   3.0816831317778137E-002
 Born           2   1.5081571053413205E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9962542493935795     
 Born           1   3.3546700565195410E-002
 Born           2   1.7288853933325867E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1861231826192862     
 Born           1   3.0816831317945471E-002
 Born           2   1.5081571054486733E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9873602564183548     
 Born           1   3.0816831317947484E-002
 Born           2   1.5081571054156796E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1814888354931430     
 Born           1   3.3546700565194230E-002
 Born           2   1.7288853933899924E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9911061073462317     
 Born           1   3.0816831317775746E-002
 Born           2   1.5081571053894823E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9873602564217672     
 Born           1   3.0816831317957580E-002
 Born           2   1.5081571052942249E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5914178583756224     
 Born           1   3.0816831317776915E-002
 Born           2   1.5081571053768953E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9962542493937074     
 Born           1   3.3546700565194716E-002
 Born           2   1.7288853933656014E-004
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   248.98940635330010     
 Born           1   5.0033789280879738E-003
 Born           2   3.5321897570751088E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   279.07697648836267     
 Born           1   3.5608984490459281E-002
 Born           2   1.8517990891224212E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1347762677778870     
 Born           1   3.2670078641104924E-002
 Born           2   1.6150237638326172E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7159196565590324     
 Born           1   3.2670078641298513E-002
 Born           2   1.6150237637640956E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2750999910155123     
 Born           1   3.2670078641107311E-002
 Born           2   1.6150237638223530E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1403237931172976     
 Born           1   3.5608984490457525E-002
 Born           2   1.8517990891664184E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4354178796573382     
 Born           1   3.2670078641292934E-002
 Born           2   1.6150237637354187E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2750999910134446     
 Born           1   3.2670078641296549E-002
 Born           2   1.6150237638330563E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4303907118238328     
 Born           1   3.5608984490462056E-002
 Born           2   1.8517990890942461E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1347762677779683     
 Born           1   3.2670078641104862E-002
 Born           2   1.6150237637821690E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2750999910170222     
 Born           1   3.2670078641291608E-002
 Born           2   1.6150237637866746E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7159196565559216     
 Born           1   3.2670078641105452E-002
 Born           2   1.6150237637943071E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1403237931174228     
 Born           1   3.5608984490460419E-002
 Born           2   1.8517990891577435E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   373.69966983674141     
 Born           1   5.0033789280879738E-003
 Born           2   3.5321897570751088E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   279.07697648836267     
 Born           1   3.5608984490459281E-002
 Born           2   1.8517990891224212E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1347762677778870     
 Born           1   3.2670078641104924E-002
 Born           2   1.6150237638326172E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7159196565590324     
 Born           1   3.2670078641298513E-002
 Born           2   1.6150237637640956E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2750999910155123     
 Born           1   3.2670078641107311E-002
 Born           2   1.6150237638223530E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1403237931172976     
 Born           1   3.5608984490457525E-002
 Born           2   1.8517990891664184E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4354178796573382     
 Born           1   3.2670078641292934E-002
 Born           2   1.6150237637354187E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2750999910134446     
 Born           1   3.2670078641296549E-002
 Born           2   1.6150237638330563E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4303907118238328     
 Born           1   3.5608984490462056E-002
 Born           2   1.8517990890942461E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1347762677779683     
 Born           1   3.2670078641104862E-002
 Born           2   1.6150237637821690E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2750999910170222     
 Born           1   3.2670078641291608E-002
 Born           2   1.6150237637866746E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7159196565559216     
 Born           1   3.2670078641105452E-002
 Born           2   1.6150237637943071E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1403237931174228     
 Born           1   3.5608984490460419E-002
 Born           2   1.8517990891577435E-004
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   276.07335950645194     
 Born           1   4.8704610197115401E-003
 Born           2   3.1077817432749614E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   304.07756315663539     
 Born           1   3.7533094792930592E-002
 Born           2   1.9654403847910011E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2707061178426238     
 Born           1   3.4401452969402856E-002
 Born           2   1.7138512349951216E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8337123705988980     
 Born           1   3.4401452969612674E-002
 Born           2   1.7138512349502001E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5473299349154779     
 Born           1   3.4401452969404313E-002
 Born           2   1.7138512350293306E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2766238571154362     
 Born           1   3.7533094792927185E-002
 Born           2   1.9654403847371582E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6712715385387797     
 Born           1   3.4401452969609954E-002
 Born           2   1.7138512349310279E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5473299349133569     
 Born           1   3.4401452969608622E-002
 Born           2   1.7138512350083318E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6658812947332864     
 Born           1   3.7533094792919990E-002
 Born           2   1.9654403847490411E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2707061178427366     
 Born           1   3.4401452969408927E-002
 Born           2   1.7138512349857359E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5473299349170802     
 Born           1   3.4401452969610093E-002
 Born           2   1.7138512348734475E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8337123705955793     
 Born           1   3.4401452969405978E-002
 Born           2   1.7138512349661365E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2766238571155415     
 Born           1   3.7533094792928032E-002
 Born           2   1.9654403847104213E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   371.70344166506163     
 Born           1   4.8704610197115401E-003
 Born           2   3.1077817432749614E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   304.07756315663539     
 Born           1   3.7533094792930592E-002
 Born           2   1.9654403847910011E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.2707061178426238     
 Born           1   3.4401452969402856E-002
 Born           2   1.7138512349951216E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8337123705988980     
 Born           1   3.4401452969612674E-002
 Born           2   1.7138512349502001E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.5473299349154779     
 Born           1   3.4401452969404313E-002
 Born           2   1.7138512350293306E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.2766238571154362     
 Born           1   3.7533094792927185E-002
 Born           2   1.9654403847371582E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6712715385387797     
 Born           1   3.4401452969609954E-002
 Born           2   1.7138512349310279E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.5473299349133569     
 Born           1   3.4401452969608622E-002
 Born           2   1.7138512350083318E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6658812947332864     
 Born           1   3.7533094792919990E-002
 Born           2   1.9654403847490411E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.2707061178427366     
 Born           1   3.4401452969408927E-002
 Born           2   1.7138512349857359E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.5473299349170802     
 Born           1   3.4401452969610093E-002
 Born           2   1.7138512348734475E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8337123705955793     
 Born           1   3.4401452969405978E-002
 Born           2   1.7138512349661365E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.2766238571155415     
 Born           1   3.7533094792928032E-002
 Born           2   1.9654403847104213E-004
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   301.95461876758174     
 Born           1   4.7762513049944711E-003
 Born           2   2.7779327296079115E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   325.14002133933246     
 Born           1   3.9071210600694718E-002
 Born           2   2.0556379732878467E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3806359107001938     
 Born           1   3.5786974638386031E-002
 Born           2   1.7923048409641761E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9289731936486700     
 Born           1   3.5786974638584511E-002
 Born           2   1.7923048409652047E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7674836503947029     
 Born           1   3.5786974638379598E-002
 Born           2   1.7923048409220217E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3868477553686431     
 Born           1   3.9071210600697015E-002
 Born           2   2.0556379733006167E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8620050811954947     
 Born           1   3.5786974638595384E-002
 Born           2   1.7923048410241078E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7674836503925428     
 Born           1   3.5786974638585378E-002
 Born           2   1.7923048409606299E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8563271470580700     
 Born           1   3.9071210600699707E-002
 Born           2   2.0556379732377829E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3806359107002897     
 Born           1   3.5786974638390513E-002
 Born           2   1.7923048408957743E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7674836503964286     
 Born           1   3.5786974638586370E-002
 Born           2   1.7923048410151322E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9289731936451968     
 Born           1   3.5786974638385156E-002
 Born           2   1.7923048409374516E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3868477553687590     
 Born           1   3.9071210600700977E-002
 Born           2   2.0556379732667641E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   370.36107309679284     
 Born           1   4.7762513049944711E-003
 Born           2   2.7779327296079115E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   325.14002133933246     
 Born           1   3.9071210600694718E-002
 Born           2   2.0556379732878467E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.3806359107001938     
 Born           1   3.5786974638386031E-002
 Born           2   1.7923048409641761E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9289731936486700     
 Born           1   3.5786974638584511E-002
 Born           2   1.7923048409652047E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.7674836503947029     
 Born           1   3.5786974638379598E-002
 Born           2   1.7923048409220217E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.3868477553686431     
 Born           1   3.9071210600697015E-002
 Born           2   2.0556379733006167E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8620050811954947     
 Born           1   3.5786974638595384E-002
 Born           2   1.7923048410241078E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.7674836503925428     
 Born           1   3.5786974638585378E-002
 Born           2   1.7923048409606299E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8563271470580700     
 Born           1   3.9071210600699707E-002
 Born           2   2.0556379732377829E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.3806359107002897     
 Born           1   3.5786974638390513E-002
 Born           2   1.7923048408957743E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.7674836503964286     
 Born           1   3.5786974638586370E-002
 Born           2   1.7923048410151322E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9289731936451968     
 Born           1   3.5786974638385156E-002
 Born           2   1.7923048409374516E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.3868477553687590     
 Born           1   3.9071210600700977E-002
 Born           2   2.0556379732667641E-004
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   323.95968992878744     
 Born           1   4.7265472127662753E-003
 Born           2   2.5931693294894224E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   339.27881512312439     
 Born           1   3.9953065691290951E-002
 Born           2   2.1070484047849597E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4443346516961135     
 Born           1   3.6582061608662224E-002
 Born           2   1.8370273380263698E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9841714375937345     
 Born           1   3.6582061608878676E-002
 Born           2   1.8370273381336031E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8950486293014963     
 Born           1   3.6582061608670897E-002
 Born           2   1.8370273380052839E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4507139794279023     
 Born           1   3.9953065691275880E-002
 Born           2   2.1070484050089865E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9725215313670832     
 Born           1   3.6582061608878384E-002
 Born           2   1.8370273380990514E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8950486292992936     
 Born           1   3.6582061608881285E-002
 Born           2   1.8370273380992604E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9666801792314272     
 Born           1   3.9953065691279710E-002
 Born           2   2.1070484049744211E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4443346516962170     
 Born           1   3.6582061608666783E-002
 Born           2   1.8370273380412244E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8950486293032185     
 Born           1   3.6582061608871667E-002
 Born           2   1.8370273380797548E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9841714375901285     
 Born           1   3.6582061608668753E-002
 Born           2   1.8370273380412437E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4507139794279995     
 Born           1   3.9953065691275692E-002
 Born           2   2.1070484049519258E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   369.84459436638298     
 Born           1   4.7265472127662753E-003
 Born           2   2.5931693294894224E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   339.27881512312439     
 Born           1   3.9953065691290951E-002
 Born           2   2.1070484047849597E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.4443346516961135     
 Born           1   3.6582061608662224E-002
 Born           2   1.8370273380263698E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9841714375937345     
 Born           1   3.6582061608878676E-002
 Born           2   1.8370273381336031E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.8950486293014963     
 Born           1   3.6582061608670897E-002
 Born           2   1.8370273380052839E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.4507139794279023     
 Born           1   3.9953065691275880E-002
 Born           2   2.1070484050089865E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.9725215313670832     
 Born           1   3.6582061608878384E-002
 Born           2   1.8370273380990514E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.8950486292992936     
 Born           1   3.6582061608881285E-002
 Born           2   1.8370273380992604E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.9666801792314272     
 Born           1   3.9953065691279710E-002
 Born           2   2.1070484049744211E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.4443346516962170     
 Born           1   3.6582061608666783E-002
 Born           2   1.8370273380412244E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.8950486293032185     
 Born           1   3.6582061608871667E-002
 Born           2   1.8370273380797548E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9841714375901285     
 Born           1   3.6582061608668753E-002
 Born           2   1.8370273380412437E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.4507139794279995     
 Born           1   3.9953065691275692E-002
 Born           2   2.1070484049519258E-004
 end RHOVAL
10.11.2023 12:23:47:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:23:47:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.88623698
          p =  0.94486592
          d =  9.98838466
          ns   9.98838466
          -------------------
          TOT 11.81576044
   ==========================
      2   s =  0.71273328
          p =  0.70617176
          d =  9.55182234
          ns   9.55182234
          -------------------
          TOT 10.96603330
   ==========================
      3   s =  0.71273845
          p =  0.70615816
          d =  9.55182863
          ns   9.55182863
          -------------------
          TOT 10.96603097
   ==========================
      4   s =  0.71273845
          p =  0.70615816
          d =  9.55182863
          ns   9.55182863
          -------------------
          TOT 10.96603097
   ==========================
      5   s =  0.71273845
          p =  0.70615816
          d =  9.55182863
          ns   9.55182863
          -------------------
          TOT 10.96603097
   ==========================
      6   s =  0.71273328
          p =  0.70617176
          d =  9.55182234
          ns   9.55182234
          -------------------
          TOT 10.96603330
   ==========================
      7   s =  0.71273845
          p =  0.70615816
          d =  9.55182863
          ns   9.55182863
          -------------------
          TOT 10.96603097
   ==========================
      8   s =  0.71273845
          p =  0.70615816
          d =  9.55182863
          ns   9.55182863
          -------------------
          TOT 10.96603097
   ==========================
      9   s =  0.71273328
          p =  0.70617176
          d =  9.55182234
          ns   9.55182234
          -------------------
          TOT 10.96603330
   ==========================
     10   s =  0.71273845
          p =  0.70615816
          d =  9.55182863
          ns   9.55182863
          -------------------
          TOT 10.96603097
   ==========================
     11   s =  0.71273845
          p =  0.70615816
          d =  9.55182863
          ns   9.55182863
          -------------------
          TOT 10.96603097
   ==========================
     12   s =  0.71273845
          p =  0.70615816
          d =  9.55182863
          ns   9.55182863
          -------------------
          TOT 10.96603097
   ==========================
     13   s =  0.71273328
          p =  0.70617176
          d =  9.55182234
          ns   9.55182234
          -------------------
          TOT 10.96603330

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

10.11.2023 12:23:47:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:23:47:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   30.000000         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 12:23:47:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:47:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.815760
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.184240

  Atom    2 charge in wigner seitz cell =   28.966033
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.033967

  Atom    3 charge in wigner seitz cell =   28.966031
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.033969

  Atom    4 charge in wigner seitz cell =   28.966031
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.033969

  Atom    5 charge in wigner seitz cell =   28.966031
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.033969

  Atom    6 charge in wigner seitz cell =   28.966033
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.033967

  Atom    7 charge in wigner seitz cell =   28.966031
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.033969

  Atom    8 charge in wigner seitz cell =   28.966031
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.033969

  Atom    9 charge in wigner seitz cell =   28.966033
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.033967

  Atom   10 charge in wigner seitz cell =   28.966031
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.033969

  Atom   11 charge in wigner seitz cell =   28.966031
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.033969

  Atom   12 charge in wigner seitz cell =   28.966031
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.033969

  Atom   13 charge in wigner seitz cell =   28.966033
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.033967

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:23:47:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:47:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:47:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:47:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:23:47:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:47:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:47:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:47:  >>>>>>>>>>>>>>>>>>>>> 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 12:23:48:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:48:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:48:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:48:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:48:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:48:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  1.7398D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  5.4376D-02
      rms-error for atom  2 :v+ + v- =  1.6434D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  5.1501D-02
      rms-error for atom  3 :v+ + v- =  1.6438D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  5.1509D-02
      rms-error for atom  4 :v+ + v- =  1.6438D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  5.1509D-02
      rms-error for atom  5 :v+ + v- =  1.6438D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  5.1509D-02
      rms-error for atom  6 :v+ + v- =  1.6434D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  5.1501D-02
      rms-error for atom  7 :v+ + v- =  1.6438D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  5.1509D-02
      rms-error for atom  8 :v+ + v- =  1.6438D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  5.1509D-02
      rms-error for atom  9 :v+ + v- =  1.6434D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  5.1501D-02
      rms-error for atom 10 :v+ + v- =  1.6438D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  5.1509D-02
      rms-error for atom 11 :v+ + v- =  1.6438D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  5.1509D-02
      rms-error for atom 12 :v+ + v- =  1.6438D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  5.1509D-02
      rms-error for atom 13 :v+ + v- =  1.6434D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  5.1501D-02
      ITERATION   3 average rms-error : v+ + v- =  5.4304D-02
10.11.2023 12:23:48:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:48:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   1.0656990125451925E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   1.0382173896045371E-015
 cutting pot. ispin           1 iatom           1 ilm           4 rms   9.0638397527359947E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   1.4430177980591379E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   1.3960306770924078E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   3.6522159870388081E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   1.9976018636396852E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   1.0233131114117468E-014
 cutting pot. ispin           1 iatom           1 ilm          10 rms   1.9457137139658172E-016
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.4351977468124718E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.4498101724493613E-016
 cutting pot. ispin           1 iatom           1 ilm          13 rms   1.0583021411884313E-016
 cutting pot. ispin           1 iatom           1 ilm          14 rms   1.3014855523371680E-016
 cutting pot. ispin           1 iatom           1 ilm          15 rms   9.0639353408081748E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   1.1840122762551496E-016
 cutting pot. ispin           1 iatom           1 ilm          17 rms   2.6355494759310461E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.3333373252171477E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   1.2234736766986451E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   5.5009227176496992E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   9.0566734915812151E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   6.5858103261189995E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   1.7686280881916677E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   1.5695829541624209E-016
 cutting pot. ispin           1 iatom           2 ilm           6 rms   1.3623289512390353E-017
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.4542716830385628E-016
 cutting pot. ispin           1 iatom           2 ilm           9 rms   5.7802756893975957E-017
 cutting pot. ispin           1 iatom           2 ilm          10 rms   7.4470941038417475E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   9.6461481048621811E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   5.9460240269539153E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   3.6371005360187564E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   5.9460240269594588E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   4.3562637312079027E-017
 cutting pot. ispin           1 iatom           2 ilm          16 rms   7.4470941038235990E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   1.9862038964296490E-015
 cutting pot. ispin           1 iatom           2 ilm          18 rms   9.0000123479521919E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   3.3654608996787783E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   3.2234278698980384E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   8.6977721931498068E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   5.3328051226975407E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.6747375535602513E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   1.8428429622159317E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   1.3402634878046546E-016
 cutting pot. ispin           1 iatom           3 ilm           6 rms   6.2145199406357195E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   5.3318024225393313E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   9.2544223951334878E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   3.6400714681439408E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   2.0585490141718215E-017
 cutting pot. ispin           1 iatom           3 ilm          12 rms   4.5890947572517179E-017
 cutting pot. ispin           1 iatom           3 ilm          13 rms   7.9228149452808812E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   6.8380663913790148E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   5.2838068730144260E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   6.6405015191154434E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   7.4173451586413419E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   2.0880207601097020E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.5054597353381089E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   5.0859611653268395E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   1.1890814446618735E-004
 cutting pot. ispin           1 iatom           3 ilm          23 rms   2.8116962622172742E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   3.1480378808489221E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   6.4456653417889665E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   8.6912547421268453E-017
 cutting pot. ispin           1 iatom           4 ilm           7 rms   5.3318024225351007E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   9.7032959670485299E-017
 cutting pot. ispin           1 iatom           4 ilm           9 rms   9.2544223951320436E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   6.6405015191148113E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   3.7715789643960876E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   6.8380663913810043E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   7.9228149452783398E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   5.0157015078034416E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   5.2838068730024933E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   7.2031363147407197E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   9.1404433296028573E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   3.1480378808578413E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   1.4041809580596171E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   1.1890814447723322E-004
 cutting pot. ispin           1 iatom           4 ilm          22 rms   8.7794573272897856E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   2.8116962622167077E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   2.5724926283552371E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   4.8300085782436077E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   3.0420245787884339E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.2681547788284589E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   5.3318024225421817E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   9.2544223951327267E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   8.9784250962938053E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   2.0502817142034937E-017
 cutting pot. ispin           1 iatom           5 ilm          12 rms   1.0820174712052162E-016
 cutting pot. ispin           1 iatom           5 ilm          13 rms   7.9228149452811403E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   6.8380663913793563E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   5.2838068730142471E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   6.6405015191146758E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   8.3832341114071484E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   2.0302251917534187E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   3.1864057832869095E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   6.6920206715099359E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   1.1890814446619257E-004
 cutting pot. ispin           1 iatom           5 ilm          23 rms   2.8116962622172579E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   3.1480378808488771E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   7.2440838249104275E-016
 cutting pot. ispin           1 iatom           6 ilm           6 rms   3.4414590810351782E-017
 cutting pot. ispin           1 iatom           6 ilm           8 rms   2.3768937686288057E-016
 cutting pot. ispin           1 iatom           6 ilm           9 rms   9.3192163837075795E-017
 cutting pot. ispin           1 iatom           6 ilm          10 rms   7.4470941038415795E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   1.2077012962541545E-017
 cutting pot. ispin           1 iatom           6 ilm          12 rms   5.9460240269540421E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   7.8876793627069744E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   5.9460240269602904E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   9.2752834663925519E-017
 cutting pot. ispin           1 iatom           6 ilm          16 rms   7.4470941038236402E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   1.9797070044641967E-015
 cutting pot. ispin           1 iatom           6 ilm          18 rms   8.0804156343215433E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   3.3654608996787230E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   4.2702961563913031E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   8.6601794303588365E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   5.5538638740953784E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   2.2074174570406424E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   3.1758539401296485E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   7.6559840544079545E-017
 cutting pot. ispin           1 iatom           7 ilm           7 rms   5.3318024225360266E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   1.5219008732215182E-016
 cutting pot. ispin           1 iatom           7 ilm           9 rms   9.2544223951312196E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   6.6405015191141239E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   4.2446055693609766E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   6.8380663913810943E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   7.9228149452788504E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   5.9639226115259819E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   5.2838068730022114E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   5.5219286749225046E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   7.0429922246980658E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   3.1480378808577757E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   8.8506869926385985E-018
 cutting pot. ispin           1 iatom           7 ilm          20 rms   1.1890814447723762E-004
 cutting pot. ispin           1 iatom           7 ilm          22 rms   7.9236524641506982E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   2.8116962622166519E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   2.3238998426695007E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   1.2195781913475867E-015
 cutting pot. ispin           1 iatom           8 ilm           5 rms   1.5840756699634400E-016
 cutting pot. ispin           1 iatom           8 ilm           7 rms   5.3318024225344567E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   3.4365226548354147E-016
 cutting pot. ispin           1 iatom           8 ilm           9 rms   9.2544223951295673E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   6.6405015191148232E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   2.2660957358261890E-017
 cutting pot. ispin           1 iatom           8 ilm          12 rms   6.8380663913807853E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   7.9228149452791215E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   9.9807477677032034E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   5.2838068730008800E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   1.4025178714376766E-016
 cutting pot. ispin           1 iatom           8 ilm          17 rms   2.2465429650529960E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   3.1480378808578245E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   1.5050898634554876E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   1.1890814447723226E-004
 cutting pot. ispin           1 iatom           8 ilm          22 rms   1.4216295343294872E-017
 cutting pot. ispin           1 iatom           8 ilm          23 rms   2.8116962622158452E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   3.3023102585908845E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   4.2502033481978452E-016
 cutting pot. ispin           1 iatom           9 ilm           6 rms   1.2802248150471932E-016
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.2851722657046227E-016
 cutting pot. ispin           1 iatom           9 ilm           9 rms   7.1608507075133917E-017
 cutting pot. ispin           1 iatom           9 ilm          10 rms   7.4470941038417920E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   2.1166956811128730E-017
 cutting pot. ispin           1 iatom           9 ilm          12 rms   5.9460240269547447E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   3.9425130457133847E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   5.9460240269590555E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   5.3091376265470657E-018
 cutting pot. ispin           1 iatom           9 ilm          16 rms   7.4470941038231968E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   1.9829875002239627E-015
 cutting pot. ispin           1 iatom           9 ilm          18 rms   1.1991878091810082E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   3.3654608996786742E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   8.1454465217371572E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   5.0614103519502863E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   3.2325760011374825E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.8255922270861459E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   8.0894268676086435E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.2460946037279465E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   3.4491250225950930E-016
 cutting pot. ispin           1 iatom          10 ilm           7 rms   5.3318024225407299E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   9.2544223951289276E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   1.2459074191793721E-016
 cutting pot. ispin           1 iatom          10 ilm          11 rms   3.0358495389158290E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   8.4209814416366523E-017
 cutting pot. ispin           1 iatom          10 ilm          13 rms   7.9228149452817160E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   6.8380663913788706E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   5.2838068730126132E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   6.6405015191145261E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   2.0861065605728744E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   3.2893535812499327E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.4685562858750374E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   1.2256809377891903E-017
 cutting pot. ispin           1 iatom          10 ilm          22 rms   1.1890814446619332E-004
 cutting pot. ispin           1 iatom          10 ilm          23 rms   2.8116962622164215E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   3.1480378808490007E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   9.1508884663823026E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.4270079964326440E-017
 cutting pot. ispin           1 iatom          11 ilm           7 rms   5.3318024225361502E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   4.0281741205447432E-016
 cutting pot. ispin           1 iatom          11 ilm           9 rms   9.2544223951298611E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   6.6405015191146010E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   1.4950408558600779E-017
 cutting pot. ispin           1 iatom          11 ilm          12 rms   6.8380663913809121E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   7.9228149452796896E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   9.4911723363367914E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   5.2838068730011705E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   9.3193114741832620E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   2.3977474233380399E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   3.1480378808577752E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   7.4713205223328784E-018
 cutting pot. ispin           1 iatom          11 ilm          20 rms   1.1890814447723647E-004
 cutting pot. ispin           1 iatom          11 ilm          22 rms   1.4181021298301597E-017
 cutting pot. ispin           1 iatom          11 ilm          23 rms   2.8116962622159932E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   3.8296531824003153E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   3.0878783086879873E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   2.6203451155760415E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   3.4390724664296885E-016
 cutting pot. ispin           1 iatom          12 ilm           7 rms   5.3318024225438220E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   9.2544223951308087E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   8.4747630291646639E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   4.0627701822593130E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   1.2835291050513961E-016
 cutting pot. ispin           1 iatom          12 ilm          13 rms   7.9228149452822473E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   6.8380663913791915E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   5.2838068730129146E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   6.6405015191143971E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   2.1081229596432561E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   3.2811759660555298E-017
 cutting pot. ispin           1 iatom          12 ilm          19 rms   2.6305340416974061E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   1.2490047343120521E-017
 cutting pot. ispin           1 iatom          12 ilm          22 rms   1.1890814446619773E-004
 cutting pot. ispin           1 iatom          12 ilm          23 rms   2.8116962622166486E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   3.1480378808489151E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   1.1254906452863223E-015
 cutting pot. ispin           1 iatom          13 ilm           6 rms   1.2175321097289828E-016
 cutting pot. ispin           1 iatom          13 ilm           8 rms   2.7678659032237918E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms   2.9394351592032019E-016
 cutting pot. ispin           1 iatom          13 ilm          10 rms   7.4470941038416467E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   2.3319654882983390E-017
 cutting pot. ispin           1 iatom          13 ilm          12 rms   5.9460240269542557E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   1.1898827042135102E-016
 cutting pot. ispin           1 iatom          13 ilm          14 rms   5.9460240269593038E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   3.1249307623140791E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   7.4470941038232770E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   1.9759761635920822E-015
 cutting pot. ispin           1 iatom          13 ilm          18 rms   1.1040852786513233E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   3.3654608996787230E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   5.5475828631670149E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   9.8504251697197642E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   7.5823681349145340E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   2.6821370256989911E-017
10.11.2023 12:23:48:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:48:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:48:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:48:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1584.30097501 p =  -472.67369514

       valence  contribution :  s =    -0.42189145 p =    -0.28041317
                                d =    -5.49647471
                                ns      0.00149880
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -2063.17195067
                                   band energy per atom :   -6.1972805242

     coulomb  contribution :   0   1545.24663098  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00003452
     --------------------------------------------------------------------
     tot. coulomb contribution :   1545.24666551

     ex.-cor. contribution :   0   -137.98035590  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00198622
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -137.97836968

     eff. pot. contribution     :  -2935.77097228
     total double counting contribution                 :  -1528.50267645

   Total contribution of atom  1 = -3591.67462712
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.00358759 p =  -429.57228491

       valence  contribution :  s =    -0.28407146 p =    -0.19812635
                                d =    -1.88540692
                                ns      0.00170898
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.94176825
                                   band energy per atom :   -2.3658957558

     coulomb  contribution :   0   1424.16994162  1     -0.00033489
                               2      0.00000436  3      0.00000900
                               4      0.00007338
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.16969346

     ex.-cor. contribution :   0   -130.14558746  1     -0.00010375
                               2     -0.00000887  3      0.00000040
                               4      0.00230639
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.14339329

     eff. pot. contribution     :  -2702.56222397
     total double counting contribution                 :  -1408.53592380

   Total contribution of atom  2 = -3309.47769205
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.00358433 p =  -429.57227569

       valence  contribution :  s =    -0.28406665 p =    -0.19811418
                                d =    -1.88538756
                                ns      0.00170914
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.94171927
                                   band energy per atom :   -2.3658592556

     coulomb  contribution :   0   1424.17075689  1     -0.00033497
                               2      0.00000492  3      0.00000897
                               4      0.00007341
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.17050922

     ex.-cor. contribution :   0   -130.14561908  1     -0.00010384
                               2     -0.00000906  3      0.00000040
                               4      0.00230650
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.14342508

     eff. pot. contribution     :  -2702.56303613
     total double counting contribution                 :  -1408.53595199

   Total contribution of atom  3 = -3309.47767126
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.00358433 p =  -429.57227569

       valence  contribution :  s =    -0.28406665 p =    -0.19811418
                                d =    -1.88538756
                                ns      0.00170914
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.94171927
                                   band energy per atom :   -2.3658592556

     coulomb  contribution :   0   1424.17075689  1     -0.00033497
                               2      0.00000492  3      0.00000897
                               4      0.00007341
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.17050922

     ex.-cor. contribution :   0   -130.14561908  1     -0.00010384
                               2     -0.00000906  3      0.00000040
                               4      0.00230650
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.14342508

     eff. pot. contribution     :  -2702.56303613
     total double counting contribution                 :  -1408.53595199

   Total contribution of atom  4 = -3309.47767126
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.00358433 p =  -429.57227569

       valence  contribution :  s =    -0.28406665 p =    -0.19811418
                                d =    -1.88538756
                                ns      0.00170914
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.94171927
                                   band energy per atom :   -2.3658592556

     coulomb  contribution :   0   1424.17075689  1     -0.00033497
                               2      0.00000492  3      0.00000897
                               4      0.00007341
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.17050922

     ex.-cor. contribution :   0   -130.14561908  1     -0.00010384
                               2     -0.00000906  3      0.00000040
                               4      0.00230650
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.14342508

     eff. pot. contribution     :  -2702.56303613
     total double counting contribution                 :  -1408.53595199

   Total contribution of atom  5 = -3309.47767126
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.00358759 p =  -429.57228491

       valence  contribution :  s =    -0.28407146 p =    -0.19812635
                                d =    -1.88540692
                                ns      0.00170898
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.94176825
                                   band energy per atom :   -2.3658957558

     coulomb  contribution :   0   1424.16994162  1     -0.00033489
                               2      0.00000436  3      0.00000900
                               4      0.00007338
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.16969346

     ex.-cor. contribution :   0   -130.14558746  1     -0.00010375
                               2     -0.00000887  3      0.00000040
                               4      0.00230639
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.14339329

     eff. pot. contribution     :  -2702.56222397
     total double counting contribution                 :  -1408.53592380

   Total contribution of atom  6 = -3309.47769205
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.00358433 p =  -429.57227569

       valence  contribution :  s =    -0.28406665 p =    -0.19811418
                                d =    -1.88538756
                                ns      0.00170914
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.94171927
                                   band energy per atom :   -2.3658592556

     coulomb  contribution :   0   1424.17075689  1     -0.00033497
                               2      0.00000492  3      0.00000897
                               4      0.00007341
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.17050922

     ex.-cor. contribution :   0   -130.14561908  1     -0.00010384
                               2     -0.00000906  3      0.00000040
                               4      0.00230650
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.14342508

     eff. pot. contribution     :  -2702.56303613
     total double counting contribution                 :  -1408.53595199

   Total contribution of atom  7 = -3309.47767126
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.00358433 p =  -429.57227569

       valence  contribution :  s =    -0.28406665 p =    -0.19811418
                                d =    -1.88538756
                                ns      0.00170914
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.94171927
                                   band energy per atom :   -2.3658592556

     coulomb  contribution :   0   1424.17075689  1     -0.00033497
                               2      0.00000492  3      0.00000897
                               4      0.00007341
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.17050922

     ex.-cor. contribution :   0   -130.14561908  1     -0.00010384
                               2     -0.00000906  3      0.00000040
                               4      0.00230650
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.14342508

     eff. pot. contribution     :  -2702.56303613
     total double counting contribution                 :  -1408.53595199

   Total contribution of atom  8 = -3309.47767126
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.00358759 p =  -429.57228491

       valence  contribution :  s =    -0.28407146 p =    -0.19812635
                                d =    -1.88540692
                                ns      0.00170898
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.94176825
                                   band energy per atom :   -2.3658957558

     coulomb  contribution :   0   1424.16994162  1     -0.00033489
                               2      0.00000436  3      0.00000900
                               4      0.00007338
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.16969346

     ex.-cor. contribution :   0   -130.14558746  1     -0.00010375
                               2     -0.00000887  3      0.00000040
                               4      0.00230639
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.14339329

     eff. pot. contribution     :  -2702.56222397
     total double counting contribution                 :  -1408.53592380

   Total contribution of atom  9 = -3309.47769205
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.00358433 p =  -429.57227569

       valence  contribution :  s =    -0.28406665 p =    -0.19811418
                                d =    -1.88538756
                                ns      0.00170914
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.94171927
                                   band energy per atom :   -2.3658592556

     coulomb  contribution :   0   1424.17075689  1     -0.00033497
                               2      0.00000492  3      0.00000897
                               4      0.00007341
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.17050922

     ex.-cor. contribution :   0   -130.14561908  1     -0.00010384
                               2     -0.00000906  3      0.00000040
                               4      0.00230650
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.14342508

     eff. pot. contribution     :  -2702.56303613
     total double counting contribution                 :  -1408.53595199

   Total contribution of atom 10 = -3309.47767126
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.00358433 p =  -429.57227569

       valence  contribution :  s =    -0.28406665 p =    -0.19811418
                                d =    -1.88538756
                                ns      0.00170914
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.94171927
                                   band energy per atom :   -2.3658592556

     coulomb  contribution :   0   1424.17075689  1     -0.00033497
                               2      0.00000492  3      0.00000897
                               4      0.00007341
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.17050922

     ex.-cor. contribution :   0   -130.14561908  1     -0.00010384
                               2     -0.00000906  3      0.00000040
                               4      0.00230650
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.14342508

     eff. pot. contribution     :  -2702.56303613
     total double counting contribution                 :  -1408.53595199

   Total contribution of atom 11 = -3309.47767126
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.00358433 p =  -429.57227569

       valence  contribution :  s =    -0.28406665 p =    -0.19811418
                                d =    -1.88538756
                                ns      0.00170914
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.94171927
                                   band energy per atom :   -2.3658592556

     coulomb  contribution :   0   1424.17075689  1     -0.00033497
                               2      0.00000492  3      0.00000897
                               4      0.00007341
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.17050922

     ex.-cor. contribution :   0   -130.14561908  1     -0.00010384
                               2     -0.00000906  3      0.00000040
                               4      0.00230650
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.14342508

     eff. pot. contribution     :  -2702.56303613
     total double counting contribution                 :  -1408.53595199

   Total contribution of atom 12 = -3309.47767126
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.00358759 p =  -429.57228491

       valence  contribution :  s =    -0.28407146 p =    -0.19812635
                                d =    -1.88540692
                                ns      0.00170898
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.94176825
                                   band energy per atom :   -2.3658957558

     coulomb  contribution :   0   1424.16994162  1     -0.00033489
                               2      0.00000436  3      0.00000900
                               4      0.00007338
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.16969346

     ex.-cor. contribution :   0   -130.14558746  1     -0.00010375
                               2     -0.00000887  3      0.00000040
                               4      0.00230639
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.14339329

     eff. pot. contribution     :  -2702.56222397
     total double counting contribution                 :  -1408.53592380

   Total contribution of atom 13 = -3309.47769205
                                   sum of band energies :  -34.5877375922
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43305.40676540
                                eV  :  -589204.70336867
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:23:48:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            4
10.11.2023 12:23:48:  >>>>>>>>>>>>>>>>>>>>>  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   1193.2449239646421     
 Born           1   2.5585692999564397E-002
 Born           2   3.9945100783403437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   133.20145747301149     
 Born           1   4.4290071049729089E-002
 Born           2   1.4538363180920189E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3445271363461408     
 Born           1   4.2316637918575054E-002
 Born           2   1.3066087558373098E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3432141035330343     
 Born           1   4.2316637918687360E-002
 Born           2   1.3066087558395227E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.686037785995477     
 Born           1   4.2316637918583422E-002
 Born           2   1.3066087556933427E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3442585719330564     
 Born           1   4.4290071049720686E-002
 Born           2   1.4538363181373367E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.684230355119073     
 Born           1   4.2316637918694125E-002
 Born           2   1.3066087556430102E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.686037785992889     
 Born           1   4.2316637918678603E-002
 Born           2   1.3066087559507100E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.684455438790136     
 Born           1   4.4290071049726126E-002
 Born           2   1.4538363181911958E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3445271363463656     
 Born           1   4.2316637918549185E-002
 Born           2   1.3066087557190664E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.686037785994552     
 Born           1   4.2316637918685528E-002
 Born           2   1.3066087555892069E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3432141035321612     
 Born           1   4.2316637918570571E-002
 Born           2   1.3066087558977852E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3442585719331346     
 Born           1   4.4290071049752452E-002
 Born           2   1.4538363181016206E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1243.8879631971270     
 Born           1   2.5585692999564397E-002
 Born           2   3.9945100783403437E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   133.20145747301149     
 Born           1   4.4290071049729089E-002
 Born           2   1.4538363180920189E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.3445271363461408     
 Born           1   4.2316637918575054E-002
 Born           2   1.3066087558373098E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3432141035330343     
 Born           1   4.2316637918687360E-002
 Born           2   1.3066087558395227E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.686037785995477     
 Born           1   4.2316637918583422E-002
 Born           2   1.3066087556933427E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.3442585719330564     
 Born           1   4.4290071049720686E-002
 Born           2   1.4538363181373367E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.684230355119073     
 Born           1   4.2316637918694125E-002
 Born           2   1.3066087556430102E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.686037785992889     
 Born           1   4.2316637918678603E-002
 Born           2   1.3066087559507100E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.684455438790136     
 Born           1   4.4290071049726126E-002
 Born           2   1.4538363181911958E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.3445271363463656     
 Born           1   4.2316637918549185E-002
 Born           2   1.3066087557190664E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.686037785994552     
 Born           1   4.2316637918685528E-002
 Born           2   1.3066087555892069E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3432141035321612     
 Born           1   4.2316637918570571E-002
 Born           2   1.3066087558977852E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.3442585719331346     
 Born           1   4.4290071049752452E-002
 Born           2   1.4538363181016206E-004
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   112.36690365904663     
 Born           1   2.4830836554772157E-002
 Born           2   3.8545612359852846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   125.91145066881452     
 Born           1   4.3896298453671795E-002
 Born           2   1.4386289320960112E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3313268711551718     
 Born           1   4.1944065428119334E-002
 Born           2   1.2929609630017399E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3300171094989750     
 Born           1   4.1944065428217603E-002
 Born           2   1.2929609629758535E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.659646680488336     
 Born           1   4.1944065428116316E-002
 Born           2   1.2929609629676011E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3310587603593707     
 Born           1   4.3896298453651304E-002
 Born           2   1.4386289322006700E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.657843680036546     
 Born           1   4.1944065428235755E-002
 Born           2   1.2929609628615870E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.659646680485768     
 Born           1   4.1944065428212392E-002
 Born           2   1.2929609630492475E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.658068060449665     
 Born           1   4.3896298453677311E-002
 Born           2   1.4386289320323563E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3313268711553867     
 Born           1   4.1944065428122436E-002
 Born           2   1.2929609631889060E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.659646680487413     
 Born           1   4.1944065428233250E-002
 Born           2   1.2929609628664759E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3300171094981081     
 Born           1   4.1944065428122436E-002
 Born           2   1.2929609630599941E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3310587603594541     
 Born           1   4.3896298453673009E-002
 Born           2   1.4386289321822009E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1221.0716612901454     
 Born           1   2.4830836554772157E-002
 Born           2   3.8545612359852846E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   125.91145066881452     
 Born           1   4.3896298453671795E-002
 Born           2   1.4386289320960112E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.3313268711551718     
 Born           1   4.1944065428119334E-002
 Born           2   1.2929609630017399E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3300171094989750     
 Born           1   4.1944065428217603E-002
 Born           2   1.2929609629758535E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.659646680488336     
 Born           1   4.1944065428116316E-002
 Born           2   1.2929609629676011E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.3310587603593707     
 Born           1   4.3896298453651304E-002
 Born           2   1.4386289322006700E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.657843680036546     
 Born           1   4.1944065428235755E-002
 Born           2   1.2929609628615870E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.659646680485768     
 Born           1   4.1944065428212392E-002
 Born           2   1.2929609630492475E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.658068060449665     
 Born           1   4.3896298453677311E-002
 Born           2   1.4386289320323563E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.3313268711553867     
 Born           1   4.1944065428122436E-002
 Born           2   1.2929609631889060E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.659646680487413     
 Born           1   4.1944065428233250E-002
 Born           2   1.2929609628664759E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3300171094981081     
 Born           1   4.1944065428122436E-002
 Born           2   1.2929609630599941E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.3310587603594541     
 Born           1   4.3896298453673009E-002
 Born           2   1.4386289321822009E-004
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   85.716307620749461     
 Born           1   2.3467276089822551E-002
 Born           2   3.6028861474509358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   112.23902026568307     
 Born           1   4.3082938746133510E-002
 Born           2   1.4072912144032741E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3048682890424841     
 Born           1   4.1175519773860469E-002
 Born           2   1.2649095790485674E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3035650907770053     
 Born           1   4.1175519773987972E-002
 Born           2   1.2649095791857274E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.606747443048262     
 Born           1   4.1175519773866485E-002
 Born           2   1.2649095789247429E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3046010780072361     
 Born           1   4.3082938746133365E-002
 Born           2   1.4072912143317358E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.604953251503298     
 Born           1   4.1175519773997908E-002
 Born           2   1.2649095789605324E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.606747443045700     
 Born           1   4.1175519773981810E-002
 Born           2   1.2649095791297037E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.605176290762024     
 Born           1   4.3082938746135162E-002
 Born           2   1.4072912145451268E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3048682890427052     
 Born           1   4.1175519773886643E-002
 Born           2   1.2649095790612477E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.606747443047347     
 Born           1   4.1175519773970069E-002
 Born           2   1.2649095791888290E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3035650907761394     
 Born           1   4.1175519773876922E-002
 Born           2   1.2649095789399044E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3046010780073098     
 Born           1   4.3082938746132032E-002
 Born           2   1.4072912143362997E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1179.9944230044596     
 Born           1   2.3467276089822551E-002
 Born           2   3.6028861474509358E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   112.23902026568307     
 Born           1   4.3082938746133510E-002
 Born           2   1.4072912144032741E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.3048682890424841     
 Born           1   4.1175519773860469E-002
 Born           2   1.2649095790485674E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3035650907770053     
 Born           1   4.1175519773987972E-002
 Born           2   1.2649095791857274E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.606747443048262     
 Born           1   4.1175519773866485E-002
 Born           2   1.2649095789247429E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.3046010780072361     
 Born           1   4.3082938746133365E-002
 Born           2   1.4072912143317358E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.604953251503298     
 Born           1   4.1175519773997908E-002
 Born           2   1.2649095789605324E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.606747443045700     
 Born           1   4.1175519773981810E-002
 Born           2   1.2649095791297037E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.605176290762024     
 Born           1   4.3082938746135162E-002
 Born           2   1.4072912145451268E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.3048682890427052     
 Born           1   4.1175519773886643E-002
 Born           2   1.2649095790612477E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.606747443047347     
 Born           1   4.1175519773970069E-002
 Born           2   1.2649095791888290E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3035650907761394     
 Born           1   4.1175519773876922E-002
 Born           2   1.2649095789399044E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.3046010780073098     
 Born           1   4.3082938746132032E-002
 Born           2   1.4072912143362997E-004
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   98.284587242238985     
 Born           1   2.3028223277977874E-002
 Born           2   3.5224002745886594E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   108.04805956076177     
 Born           1   4.2789128314104016E-002
 Born           2   1.3963295678913340E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2919709434090718     
 Born           1   4.0897445939798355E-002
 Born           2   1.2550863092662660E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2906709011432858     
 Born           1   4.0897445939893882E-002
 Born           2   1.2550863094373772E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.580960059995169     
 Born           1   4.0897445939805134E-002
 Born           2   1.2550863091904219E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2917042140549349     
 Born           1   4.2789128314112107E-002
 Born           2   1.3963295679162831E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.579170059875905     
 Born           1   4.0897445939901973E-002
 Born           2   1.2550863092167052E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.580960059992613     
 Born           1   4.0897445939889261E-002
 Born           2   1.2550863094838846E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.579392547326391     
 Born           1   4.2789128314116340E-002
 Born           2   1.3963295678014201E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2919709434092983     
 Born           1   4.0897445939780633E-002
 Born           2   1.2550863094992767E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.580960059994267     
 Born           1   4.0897445939903590E-002
 Born           2   1.2550863094171061E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2906709011424295     
 Born           1   4.0897445939802733E-002
 Born           2   1.2550863094060741E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2917042140550095     
 Born           1   4.2789128314128802E-002
 Born           2   1.3963295677551431E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1166.2560302401816     
 Born           1   2.3028223277977874E-002
 Born           2   3.5224002745886594E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   108.04805956076177     
 Born           1   4.2789128314104016E-002
 Born           2   1.3963295678913340E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.2919709434090718     
 Born           1   4.0897445939798355E-002
 Born           2   1.2550863092662660E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2906709011432858     
 Born           1   4.0897445939893882E-002
 Born           2   1.2550863094373772E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.580960059995169     
 Born           1   4.0897445939805134E-002
 Born           2   1.2550863091904219E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.2917042140549349     
 Born           1   4.2789128314112107E-002
 Born           2   1.3963295679162831E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.579170059875905     
 Born           1   4.0897445939901973E-002
 Born           2   1.2550863092167052E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.580960059992613     
 Born           1   4.0897445939889261E-002
 Born           2   1.2550863094838846E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.579392547326391     
 Born           1   4.2789128314116340E-002
 Born           2   1.3963295678014201E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.2919709434092983     
 Born           1   4.0897445939780633E-002
 Born           2   1.2550863094992767E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.580960059994267     
 Born           1   4.0897445939903590E-002
 Born           2   1.2550863094171061E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2906709011424295     
 Born           1   4.0897445939802733E-002
 Born           2   1.2550863094060741E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.2917042140550095     
 Born           1   4.2789128314128802E-002
 Born           2   1.3963295677551431E-004
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   108.78358024287992     
 Born           1   2.3051400561219570E-002
 Born           2   3.5307358646585662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   109.68617779833666     
 Born           1   4.2826761594017326E-002
 Born           2   1.3993796095121343E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2767797890936166     
 Born           1   4.0930554637929384E-002
 Born           2   1.2577399661023122E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2754833203906975     
 Born           1   4.0930554638013594E-002
 Born           2   1.2577399660560227E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.550581967468130     
 Born           1   4.0930554637932347E-002
 Born           2   1.2577399660963938E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2765137756475688     
 Born           1   4.2826761593990188E-002
 Born           2   1.3993796097270571E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.548796593189271     
 Born           1   4.0930554638017529E-002
 Born           2   1.2577399661087974E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.550581967465579     
 Born           1   4.0930554638008786E-002
 Born           2   1.2577399661678514E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.549018745571642     
 Born           1   4.2826761594017104E-002
 Born           2   1.3993796095721189E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2767797890938395     
 Born           1   4.0930554637922438E-002
 Born           2   1.2577399658713262E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.550581967467215     
 Born           1   4.0930554638039109E-002
 Born           2   1.2577399659499387E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2754833203898395     
 Born           1   4.0930554637936822E-002
 Born           2   1.2577399660059345E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2765137756476506     
 Born           1   4.2826761593996801E-002
 Born           2   1.3993796096882608E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1163.9309222366924     
 Born           1   2.3051400561219570E-002
 Born           2   3.5307358646585662E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   109.68617779833666     
 Born           1   4.2826761594017326E-002
 Born           2   1.3993796095121343E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.2767797890936166     
 Born           1   4.0930554637929384E-002
 Born           2   1.2577399661023122E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2754833203906975     
 Born           1   4.0930554638013594E-002
 Born           2   1.2577399660560227E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.550581967468130     
 Born           1   4.0930554637932347E-002
 Born           2   1.2577399660963938E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.2765137756475688     
 Born           1   4.2826761593990188E-002
 Born           2   1.3993796097270571E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.548796593189271     
 Born           1   4.0930554638017529E-002
 Born           2   1.2577399661087974E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.550581967465579     
 Born           1   4.0930554638008786E-002
 Born           2   1.2577399661678514E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.549018745571642     
 Born           1   4.2826761594017104E-002
 Born           2   1.3993796095721189E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.2767797890938395     
 Born           1   4.0930554637922438E-002
 Born           2   1.2577399658713262E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.550581967467215     
 Born           1   4.0930554638039109E-002
 Born           2   1.2577399659499387E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2754833203898395     
 Born           1   4.0930554637936822E-002
 Born           2   1.2577399660059345E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.2765137756476506     
 Born           1   4.2826761593996801E-002
 Born           2   1.3993796096882608E-004
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   111.25507238866525     
 Born           1   2.3094083447572463E-002
 Born           2   3.5459781449170341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   112.70874230423327     
 Born           1   4.2896932173775632E-002
 Born           2   1.4049611732003505E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2497731081859795     
 Born           1   4.0992455432555280E-002
 Born           2   1.2625980956308401E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2484829928788388     
 Born           1   4.0992455432682949E-002
 Born           2   1.2625980957054175E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.496576110152382     
 Born           1   4.0992455432556765E-002
 Born           2   1.2625980957026698E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2495083687324442     
 Born           1   4.2896932173757264E-002
 Born           2   1.4049611734250460E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.494798961826685     
 Born           1   4.0992455432688403E-002
 Born           2   1.2625980957007302E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.496576110149840     
 Born           1   4.0992455432696959E-002
 Born           2   1.2625980957356320E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.495020517958533     
 Born           1   4.2896932173777699E-002
 Born           2   1.4049611732110665E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2497731081862034     
 Born           1   4.0992455432556404E-002
 Born           2   1.2625980955424266E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.496576110151473     
 Born           1   4.0992455432664728E-002
 Born           2   1.2625980958393357E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2484829928779790     
 Born           1   4.0992455432535442E-002
 Born           2   1.2625980958587134E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2495083687325144     
 Born           1   4.2896932173771496E-002
 Born           2   1.4049611733358173E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1159.7959840678300     
 Born           1   2.3094083447572463E-002
 Born           2   3.5459781449170341E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   112.70874230423327     
 Born           1   4.2896932173775632E-002
 Born           2   1.4049611732003505E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.2497731081859795     
 Born           1   4.0992455432555280E-002
 Born           2   1.2625980956308401E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2484829928788388     
 Born           1   4.0992455432682949E-002
 Born           2   1.2625980957054175E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.496576110152382     
 Born           1   4.0992455432556765E-002
 Born           2   1.2625980957026698E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.2495083687324442     
 Born           1   4.2896932173757264E-002
 Born           2   1.4049611734250460E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.494798961826685     
 Born           1   4.0992455432688403E-002
 Born           2   1.2625980957007302E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.496576110149840     
 Born           1   4.0992455432696959E-002
 Born           2   1.2625980957356320E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.495020517958533     
 Born           1   4.2896932173777699E-002
 Born           2   1.4049611732110665E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.2497731081862034     
 Born           1   4.0992455432556404E-002
 Born           2   1.2625980955424266E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.496576110151473     
 Born           1   4.0992455432664728E-002
 Born           2   1.2625980958393357E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2484829928779790     
 Born           1   4.0992455432535442E-002
 Born           2   1.2625980958587134E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.2495083687325144     
 Born           1   4.2896932173771496E-002
 Born           2   1.4049611733358173E-004
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   115.43528967109583     
 Born           1   2.3157713918429440E-002
 Born           2   3.5685166976905171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   117.25048940046338     
 Born           1   4.3003894237346629E-002
 Born           2   1.4132386762707674E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2114884118486380     
 Born           1   4.1087176053529920E-002
 Born           2   1.2698070798465068E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2102073038591428     
 Born           1   4.1087176053609765E-002
 Born           2   1.2698070799913410E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.420017375059345     
 Born           1   4.1087176053536310E-002
 Born           2   1.2698070798252404E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2112254812006205     
 Born           1   4.3003894237348662E-002
 Born           2   1.4132386763418125E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.418251892570392     
 Born           1   4.1087176053618016E-002
 Born           2   1.2698070798278447E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.420017375056814     
 Born           1   4.1087176053599600E-002
 Born           2   1.2698070798962313E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.418472602271091     
 Born           1   4.3003894237351896E-002
 Born           2   1.4132386763437277E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2114884118488458     
 Born           1   4.1087176053494490E-002
 Born           2   1.2698070796857993E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.420017375058450     
 Born           1   4.1087176053631436E-002
 Born           2   1.2698070797938083E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2102073038583061     
 Born           1   4.1087176053524979E-002
 Born           2   1.2698070797411001E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2112254812006951     
 Born           1   4.3003894237368237E-002
 Born           2   1.4132386762316984E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1153.9203569828910     
 Born           1   2.3157713918429440E-002
 Born           2   3.5685166976905171E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   117.25048940046338     
 Born           1   4.3003894237346629E-002
 Born           2   1.4132386762707674E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.2114884118486380     
 Born           1   4.1087176053529920E-002
 Born           2   1.2698070798465068E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2102073038591428     
 Born           1   4.1087176053609765E-002
 Born           2   1.2698070799913410E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.420017375059345     
 Born           1   4.1087176053536310E-002
 Born           2   1.2698070798252404E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.2112254812006205     
 Born           1   4.3003894237348662E-002
 Born           2   1.4132386763418125E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.418251892570392     
 Born           1   4.1087176053618016E-002
 Born           2   1.2698070798278447E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.420017375056814     
 Born           1   4.1087176053599600E-002
 Born           2   1.2698070798962313E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.418472602271091     
 Born           1   4.3003894237351896E-002
 Born           2   1.4132386763437277E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.2114884118488458     
 Born           1   4.1087176053494490E-002
 Born           2   1.2698070796857993E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.420017375058450     
 Born           1   4.1087176053631436E-002
 Born           2   1.2698070797938083E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2102073038583061     
 Born           1   4.1087176053524979E-002
 Born           2   1.2698070797411001E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.2112254812006951     
 Born           1   4.3003894237368237E-002
 Born           2   1.4132386762316984E-004
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   121.59659679114355     
 Born           1   2.3243702753692159E-002
 Born           2   3.5988160484945206E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   123.51551867789657     
 Born           1   4.3153803924903505E-002
 Born           2   1.4244515296924103E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1626865520389220     
 Born           1   4.1220542704160264E-002
 Born           2   1.2795800051804078E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1614169269363153     
 Born           1   4.1220542704275324E-002
 Born           2   1.2795800053032577E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.322427271335325     
 Born           1   4.1220542704175654E-002
 Born           2   1.2795800050980141E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1624259319153483     
 Born           1   4.3153803924892972E-002
 Born           2   1.4244515296511447E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.320676667263614     
 Born           1   4.1220542704272022E-002
 Born           2   1.2795800052219357E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.322427271332824     
 Born           1   4.1220542704280695E-002
 Born           2   1.2795800053072977E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.320896296144706     
 Born           1   4.3153803924900563E-002
 Born           2   1.4244515295569986E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1626865520391423     
 Born           1   4.1220542704163317E-002
 Born           2   1.2795800053538297E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.322427271334451     
 Born           1   4.1220542704271231E-002
 Born           2   1.2795800052653821E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1614169269354893     
 Born           1   4.1220542704179908E-002
 Born           2   1.2795800051325855E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1624259319154255     
 Born           1   4.3153803924884916E-002
 Born           2   1.4244515297040232E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1146.3747306246803     
 Born           1   2.3243702753692159E-002
 Born           2   3.5988160484945206E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   123.51551867789657     
 Born           1   4.3153803924903505E-002
 Born           2   1.4244515296924103E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.1626865520389220     
 Born           1   4.1220542704160264E-002
 Born           2   1.2795800051804078E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1614169269363153     
 Born           1   4.1220542704275324E-002
 Born           2   1.2795800053032577E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.322427271335325     
 Born           1   4.1220542704175654E-002
 Born           2   1.2795800050980141E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.1624259319153483     
 Born           1   4.3153803924892972E-002
 Born           2   1.4244515296511447E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.320676667263614     
 Born           1   4.1220542704272022E-002
 Born           2   1.2795800052219357E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.322427271332824     
 Born           1   4.1220542704280695E-002
 Born           2   1.2795800053072977E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.320896296144706     
 Born           1   4.3153803924900563E-002
 Born           2   1.4244515295569986E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.1626865520391423     
 Born           1   4.1220542704163317E-002
 Born           2   1.2795800053538297E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.322427271334451     
 Born           1   4.1220542704271231E-002
 Born           2   1.2795800052653821E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1614169269354893     
 Born           1   4.1220542704179908E-002
 Born           2   1.2795800051325855E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.1624259319154255     
 Born           1   4.3153803924884916E-002
 Born           2   1.4244515297040232E-004
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   130.09162643345195     
 Born           1   2.3352451608703535E-002
 Born           2   3.6372702394492209E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   131.78795453755254     
 Born           1   4.3354760606927716E-002
 Born           2   1.4389188115062387E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1043205527284217     
 Born           1   4.1400214404768085E-002
 Born           2   1.2922007021298287E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1030646625073288     
 Born           1   4.1400214404864154E-002
 Born           2   1.2922007021374084E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.205711598463335     
 Born           1   4.1400214404768307E-002
 Born           2   1.2922007021387154E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1040627031690677     
 Born           1   4.3354760606936264E-002
 Born           2   1.4389188115973106E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.203978799967896     
 Born           1   4.1400214404884686E-002
 Born           2   1.2922007020263582E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.205711598460850     
 Born           1   4.1400214404855598E-002
 Born           2   1.2922007021925081E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.204197133727646     
 Born           1   4.3354760606936327E-002
 Born           2   1.4389188115966736E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1043205527286331     
 Born           1   4.1400214404752687E-002
 Born           2   1.2922007018840702E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.205711598462479     
 Born           1   4.1400214404886303E-002
 Born           2   1.2922007020428337E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1030646625065206     
 Born           1   4.1400214404757239E-002
 Born           2   1.2922007020401067E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1040627031691450     
 Born           1   4.3354760606931143E-002
 Born           2   1.4389188116521316E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1137.1891672806523     
 Born           1   2.3352451608703535E-002
 Born           2   3.6372702394492209E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   131.78795453755254     
 Born           1   4.3354760606927716E-002
 Born           2   1.4389188115062387E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.1043205527284217     
 Born           1   4.1400214404768085E-002
 Born           2   1.2922007021298287E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1030646625073288     
 Born           1   4.1400214404864154E-002
 Born           2   1.2922007021374084E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.205711598463335     
 Born           1   4.1400214404768307E-002
 Born           2   1.2922007021387154E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.1040627031690677     
 Born           1   4.3354760606936264E-002
 Born           2   1.4389188115973106E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.203978799967896     
 Born           1   4.1400214404884686E-002
 Born           2   1.2922007020263582E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.205711598460850     
 Born           1   4.1400214404855598E-002
 Born           2   1.2922007021925081E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.204197133727646     
 Born           1   4.3354760606936327E-002
 Born           2   1.4389188115966736E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.1043205527286331     
 Born           1   4.1400214404752687E-002
 Born           2   1.2922007018840702E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.205711598462479     
 Born           1   4.1400214404886303E-002
 Born           2   1.2922007020428337E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1030646625065206     
 Born           1   4.1400214404757239E-002
 Born           2   1.2922007020401067E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.1040627031691450     
 Born           1   4.3354760606931143E-002
 Born           2   1.4389188116521316E-004
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   141.36443865762729     
 Born           1   2.3481570151685456E-002
 Born           2   3.6839222586410509E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   142.44190006407177     
 Born           1   4.3616837870433307E-002
 Born           2   1.4570439410003440E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0885014139059344     
 Born           1   4.1635707025001231E-002
 Born           2   1.3080277624408795E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0362590291322737     
 Born           1   4.1635707025110803E-002
 Born           2   1.3080277623262113E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.182616690255417     
 Born           1   4.1635707025000343E-002
 Born           2   1.3080277624474192E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0941152827664409     
 Born           1   4.3616837870449419E-002
 Born           2   1.4570439406958962E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.070375221432069     
 Born           1   4.1635707025116653E-002
 Born           2   1.3080277623502720E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.182616690251480     
 Born           1   4.1635707025119810E-002
 Born           2   1.3080277622690587E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.070592069473115     
 Born           1   4.3616837870429491E-002
 Born           2   1.4570439408580948E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0885014139061377     
 Born           1   4.1635707025020022E-002
 Born           2   1.3080277621493557E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.182616690256854     
 Born           1   4.1635707025146490E-002
 Born           2   1.3080277622489066E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0362590291314797     
 Born           1   4.1635707025002196E-002
 Born           2   1.3080277624229466E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0941152827667100     
 Born           1   4.3616837870435007E-002
 Born           2   1.4570439408866781E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1126.2839427029839     
 Born           1   2.3481570151685456E-002
 Born           2   3.6839222586410509E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   142.44190006407177     
 Born           1   4.3616837870433307E-002
 Born           2   1.4570439410003440E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.0885014139059344     
 Born           1   4.1635707025001231E-002
 Born           2   1.3080277624408795E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0362590291322737     
 Born           1   4.1635707025110803E-002
 Born           2   1.3080277623262113E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.182616690255417     
 Born           1   4.1635707025000343E-002
 Born           2   1.3080277624474192E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.0941152827664409     
 Born           1   4.3616837870449419E-002
 Born           2   1.4570439406958962E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.070375221432069     
 Born           1   4.1635707025116653E-002
 Born           2   1.3080277623502720E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.182616690251480     
 Born           1   4.1635707025119810E-002
 Born           2   1.3080277622690587E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.070592069473115     
 Born           1   4.3616837870429491E-002
 Born           2   1.4570439408580948E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.0885014139061377     
 Born           1   4.1635707025020022E-002
 Born           2   1.3080277621493557E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.182616690256854     
 Born           1   4.1635707025146490E-002
 Born           2   1.3080277622489066E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0362590291314797     
 Born           1   4.1635707025002196E-002
 Born           2   1.3080277624229466E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.0941152827667100     
 Born           1   4.3616837870435007E-002
 Born           2   1.4570439408866781E-004
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   155.95336482820667     
 Born           1   2.3622733271147025E-002
 Born           2   3.7379472817290809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   155.94427861973102     
 Born           1   4.3952099694970402E-002
 Born           2   1.4793196380853381E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1070564591958609     
 Born           1   4.1938402016427907E-002
 Born           2   1.3274987769963437E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9622162865445887     
 Born           1   4.1938402016541941E-002
 Born           2   1.3274987771632281E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.219791258605772     
 Born           1   4.1938402016429767E-002
 Born           2   1.3274987770565597E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1127348064377429     
 Born           1   4.3952099694972775E-002
 Born           2   1.4793196379390505E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9222983307780055     
 Born           1   4.1938402016537125E-002
 Born           2   1.3274987771363887E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.219791258601802     
 Born           1   4.1938402016541143E-002
 Born           2   1.3274987772113193E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9225135287064941     
 Born           1   4.3952099694987437E-002
 Born           2   1.4793196377840381E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1070564591960714     
 Born           1   4.1938402016425624E-002
 Born           2   1.3274987770854629E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.219791258607252     
 Born           1   4.1938402016532567E-002
 Born           2   1.3274987774371927E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9622162865438204     
 Born           1   4.1938402016420490E-002
 Born           2   1.3274987771222076E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1127348064380209     
 Born           1   4.3952099694964303E-002
 Born           2   1.4793196379257712E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.3573665990768     
 Born           1   2.3622733271147025E-002
 Born           2   3.7379472817290809E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   155.94427861973102     
 Born           1   4.3952099694970402E-002
 Born           2   1.4793196380853381E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.1070564591958609     
 Born           1   4.1938402016427907E-002
 Born           2   1.3274987769963437E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9622162865445887     
 Born           1   4.1938402016541941E-002
 Born           2   1.3274987771632281E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.219791258605772     
 Born           1   4.1938402016429767E-002
 Born           2   1.3274987770565597E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.1127348064377429     
 Born           1   4.3952099694972775E-002
 Born           2   1.4793196379390505E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.9222983307780055     
 Born           1   4.1938402016537125E-002
 Born           2   1.3274987771363887E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.219791258601802     
 Born           1   4.1938402016541143E-002
 Born           2   1.3274987772113193E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.9225135287064941     
 Born           1   4.3952099694987437E-002
 Born           2   1.4793196377840381E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.1070564591960714     
 Born           1   4.1938402016425624E-002
 Born           2   1.3274987770854629E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.219791258607252     
 Born           1   4.1938402016532567E-002
 Born           2   1.3274987774371927E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9622162865438204     
 Born           1   4.1938402016420490E-002
 Born           2   1.3274987771222076E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.1127348064380209     
 Born           1   4.3952099694964303E-002
 Born           2   1.4793196379257712E-004
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   174.46803860947719     
 Born           1   2.3756340685721453E-002
 Born           2   3.7967369333832863E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   172.83493006522119     
 Born           1   4.4374574791196941E-002
 Born           2   1.5063321997727766E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1325332592518658     
 Born           1   4.2321514164611988E-002
 Born           2   1.3511339222354728E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8821960576078274     
 Born           1   4.2321514164748900E-002
 Born           2   1.3511339221232712E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.270824022749128     
 Born           1   4.2321514164611836E-002
 Born           2   1.3511339222845343E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1382907712883830     
 Born           1   4.4374574791196095E-002
 Born           2   1.5063321998371249E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7622672522640190     
 Born           1   4.2321514164746367E-002
 Born           2   1.3511339220649254E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.270824022745128     
 Born           1   4.2321514164753757E-002
 Born           2   1.3511339221269940E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7624806625369409     
 Born           1   4.4374574791204914E-002
 Born           2   1.5063321998407561E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1325332592520674     
 Born           1   4.2321514164616311E-002
 Born           2   1.3511339223162662E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.270824022750636     
 Born           1   4.2321514164717092E-002
 Born           2   1.3511339223952172E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8821960576070884     
 Born           1   4.2321514164609789E-002
 Born           2   1.3511339222524276E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1382907712886547     
 Born           1   4.4374574791209098E-002
 Born           2   1.5063321996287295E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1097.7106007428856     
 Born           1   2.3756340685721453E-002
 Born           2   3.7967369333832863E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   172.83493006522119     
 Born           1   4.4374574791196941E-002
 Born           2   1.5063321997727766E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.1325332592518658     
 Born           1   4.2321514164611988E-002
 Born           2   1.3511339222354728E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.8821960576078274     
 Born           1   4.2321514164748900E-002
 Born           2   1.3511339221232712E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.270824022749128     
 Born           1   4.2321514164611836E-002
 Born           2   1.3511339222845343E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.1382907712883830     
 Born           1   4.4374574791196095E-002
 Born           2   1.5063321998371249E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.7622672522640190     
 Born           1   4.2321514164746367E-002
 Born           2   1.3511339220649254E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.270824022745128     
 Born           1   4.2321514164753757E-002
 Born           2   1.3511339221269940E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.7624806625369409     
 Born           1   4.4374574791204914E-002
 Born           2   1.5063321998407561E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.1325332592520674     
 Born           1   4.2321514164616311E-002
 Born           2   1.3511339223162662E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.270824022750636     
 Born           1   4.2321514164717092E-002
 Born           2   1.3511339223952172E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.8821960576070884     
 Born           1   4.2321514164609789E-002
 Born           2   1.3511339222524276E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.1382907712886547     
 Born           1   4.4374574791209098E-002
 Born           2   1.5063321996287295E-004
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   197.50449819188461     
 Born           1   2.3843037083924976E-002
 Born           2   3.8543777219750229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   193.65187202387580     
 Born           1   4.4900137493314257E-002
 Born           2   1.5387631118527674E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1665574936471126     
 Born           1   4.2799969518157087E-002
 Born           2   1.3795371255653617E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7974124555165014     
 Born           1   4.2799969518305489E-002
 Born           2   1.3795371255142979E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.338968646377976     
 Born           1   4.2799969518180520E-002
 Born           2   1.3795371254006104E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1724111614726640     
 Born           1   4.4900137493302870E-002
 Born           2   1.5387631114621321E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5927101147560183     
 Born           1   4.2799969518296087E-002
 Born           2   1.3795371255201477E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.338968646373933     
 Born           1   4.2799969518300389E-002
 Born           2   1.3795371255278808E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5929216242806792     
 Born           1   4.4900137493307957E-002
 Born           2   1.5387631115944646E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1665574936473337     
 Born           1   4.2799969518164678E-002
 Born           2   1.3795371255178915E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.338968646379529     
 Born           1   4.2799969518279107E-002
 Born           2   1.3795371256232020E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7974124555157678     
 Born           1   4.2799969518165129E-002
 Born           2   1.3795371256387386E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1724111614729429     
 Born           1   4.4900137493311558E-002
 Born           2   1.5387631116073902E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1077.9962380901775     
 Born           1   2.3843037083924976E-002
 Born           2   3.8543777219750229E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   193.65187202387580     
 Born           1   4.4900137493314257E-002
 Born           2   1.5387631118527674E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.1665574936471126     
 Born           1   4.2799969518157087E-002
 Born           2   1.3795371255653617E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7974124555165014     
 Born           1   4.2799969518305489E-002
 Born           2   1.3795371255142979E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.338968646377976     
 Born           1   4.2799969518180520E-002
 Born           2   1.3795371254006104E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.1724111614726640     
 Born           1   4.4900137493302870E-002
 Born           2   1.5387631114621321E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.5927101147560183     
 Born           1   4.2799969518296087E-002
 Born           2   1.3795371255201477E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.338968646373933     
 Born           1   4.2799969518300389E-002
 Born           2   1.3795371255278808E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.5929216242806792     
 Born           1   4.4900137493307957E-002
 Born           2   1.5387631115944646E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.1665574936473337     
 Born           1   4.2799969518164678E-002
 Born           2   1.3795371255178915E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.338968646379529     
 Born           1   4.2799969518279107E-002
 Born           2   1.3795371256232020E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7974124555157678     
 Born           1   4.2799969518165129E-002
 Born           2   1.3795371256387386E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.1724111614729429     
 Born           1   4.4900137493311558E-002
 Born           2   1.5387631116073902E-004
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   225.43622754057057     
 Born           1   2.3812038113674931E-002
 Born           2   3.8994214874593460E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   218.74635952103355     
 Born           1   4.5546202819214829E-002
 Born           2   1.5773843275409998E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2108719062534163     
 Born           1   4.3390106233067313E-002
 Born           2   1.4133915528293249E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7089076147257565     
 Born           1   4.3390106233210421E-002
 Born           2   1.4133915527527084E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.427713184128178     
 Born           1   4.3390106233067438E-002
 Born           2   1.4133915527435729E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2168412878000785     
 Born           1   4.5546202819218007E-002
 Born           2   1.5773843276641544E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4157111585569098     
 Born           1   4.3390106233204696E-002
 Born           2   1.4133915527459010E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.427713184124073     
 Born           1   4.3390106233205245E-002
 Born           2   1.4133915526660690E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4159206713289407     
 Born           1   4.5546202819227832E-002
 Born           2   1.5773843275482428E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2108719062536206     
 Born           1   4.3390106233083897E-002
 Born           2   1.4133915525978524E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.427713184129773     
 Born           1   4.3390106233199680E-002
 Born           2   1.4133915528476406E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7089076147250628     
 Born           1   4.3390106233065245E-002
 Born           2   1.4133915527054760E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2168412878003547     
 Born           1   4.5546202819204455E-002
 Born           2   1.5773843275432387E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1051.9255862533357     
 Born           1   2.3812038113674931E-002
 Born           2   3.8994214874593460E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   218.74635952103355     
 Born           1   4.5546202819214829E-002
 Born           2   1.5773843275409998E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.2108719062534163     
 Born           1   4.3390106233067313E-002
 Born           2   1.4133915528293249E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7089076147257565     
 Born           1   4.3390106233210421E-002
 Born           2   1.4133915527527084E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.427713184128178     
 Born           1   4.3390106233067438E-002
 Born           2   1.4133915527435729E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.2168412878000785     
 Born           1   4.5546202819218007E-002
 Born           2   1.5773843276641544E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.4157111585569098     
 Born           1   4.3390106233204696E-002
 Born           2   1.4133915527459010E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.427713184124073     
 Born           1   4.3390106233205245E-002
 Born           2   1.4133915526660690E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.4159206713289407     
 Born           1   4.5546202819227832E-002
 Born           2   1.5773843275482428E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.2108719062536206     
 Born           1   4.3390106233083897E-002
 Born           2   1.4133915525978524E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.427713184129773     
 Born           1   4.3390106233199680E-002
 Born           2   1.4133915528476406E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7089076147250628     
 Born           1   4.3390106233065245E-002
 Born           2   1.4133915527054760E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.2168412878003547     
 Born           1   4.5546202819204455E-002
 Born           2   1.5773843275432387E-004
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   258.00870300166099     
 Born           1   2.3550111242478845E-002
 Born           2   3.9124610249283703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   247.92315166051378     
 Born           1   4.6331076429105868E-002
 Born           2   1.6230407084643188E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2672544646698336     
 Born           1   4.4109048174550261E-002
 Born           2   1.4534436250494137E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6173690299820125     
 Born           1   4.4109048174728993E-002
 Born           2   1.4534436248201188E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.540616321306715     
 Born           1   4.4109048174545674E-002
 Born           2   1.4534436250025385E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2733618680370702     
 Born           1   4.6331076429099734E-002
 Born           2   1.6230407084829332E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2326454891477763     
 Born           1   4.4109048174720916E-002
 Born           2   1.4534436249765412E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.540616321302522     
 Born           1   4.4109048174730089E-002
 Born           2   1.4534436248007300E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2328529110009399     
 Born           1   4.6331076429102953E-002
 Born           2   1.6230407085620103E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2672544646700494     
 Born           1   4.4109048174554071E-002
 Born           2   1.4534436248407303E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.540616321308356     
 Born           1   4.4109048174695846E-002
 Born           2   1.4534436249082877E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6173690299813401     
 Born           1   4.4109048174561127E-002
 Born           2   1.4534436251250395E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2733618680373571     
 Born           1   4.6331076429119093E-002
 Born           2   1.6230407084484420E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1016.1221859558437     
 Born           1   2.3550111242478845E-002
 Born           2   3.9124610249283703E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   247.92315166051378     
 Born           1   4.6331076429105868E-002
 Born           2   1.6230407084643188E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.2672544646698336     
 Born           1   4.4109048174550261E-002
 Born           2   1.4534436250494137E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.6173690299820125     
 Born           1   4.4109048174728993E-002
 Born           2   1.4534436248201188E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.540616321306715     
 Born           1   4.4109048174545674E-002
 Born           2   1.4534436250025385E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.2733618680370702     
 Born           1   4.6331076429099734E-002
 Born           2   1.6230407084829332E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.2326454891477763     
 Born           1   4.4109048174720916E-002
 Born           2   1.4534436249765412E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.540616321302522     
 Born           1   4.4109048174730089E-002
 Born           2   1.4534436248007300E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.2328529110009399     
 Born           1   4.6331076429102953E-002
 Born           2   1.6230407085620103E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.2672544646700494     
 Born           1   4.4109048174554071E-002
 Born           2   1.4534436248407303E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.540616321308356     
 Born           1   4.4109048174695846E-002
 Born           2   1.4534436249082877E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.6173690299813401     
 Born           1   4.4109048174561127E-002
 Born           2   1.4534436251250395E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.2733618680373571     
 Born           1   4.6331076429119093E-002
 Born           2   1.6230407084484420E-004
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   293.75430930385551     
 Born           1   2.2904557032119157E-002
 Born           2   3.8656899823482412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   279.92114499442010     
 Born           1   4.7272695091274103E-002
 Born           2   1.6766085073864902E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3373722751751620     
 Born           1   4.4973502488676258E-002
 Born           2   1.5004657009891475E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6238449549934391     
 Born           1   4.4973502488817936E-002
 Born           2   1.5004657010097295E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.681015038540346     
 Born           1   4.4973502488673739E-002
 Born           2   1.5004657009920261E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3436427766065462     
 Born           1   4.7272695091277732E-002
 Born           2   1.6766085072711284E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2505351311055595     
 Born           1   4.4973502488801241E-002
 Born           2   1.5004657011303155E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.681015038536069     
 Born           1   4.4973502488811483E-002
 Born           2   1.5004657011341929E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2458563612501532     
 Born           1   4.7272695091277094E-002
 Born           2   1.6766085072801175E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3373722751753832     
 Born           1   4.4973502488679186E-002
 Born           2   1.5004657008739437E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.681015038542043     
 Born           1   4.4973502488776969E-002
 Born           2   1.5004657013652700E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6238449549900844     
 Born           1   4.4973502488675161E-002
 Born           2   1.5004657009211526E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3436427766068357     
 Born           1   4.7272695091272396E-002
 Born           2   1.6766085072974176E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   966.61337680503084     
 Born           1   2.2904557032119157E-002
 Born           2   3.8656899823482412E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   279.92114499442010     
 Born           1   4.7272695091274103E-002
 Born           2   1.6766085073864902E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.3373722751751620     
 Born           1   4.4973502488676258E-002
 Born           2   1.5004657009891475E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.6238449549934391     
 Born           1   4.4973502488817936E-002
 Born           2   1.5004657010097295E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.681015038540346     
 Born           1   4.4973502488673739E-002
 Born           2   1.5004657009920261E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.3436427766065462     
 Born           1   4.7272695091277732E-002
 Born           2   1.6766085072711284E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.2505351311055595     
 Born           1   4.4973502488801241E-002
 Born           2   1.5004657011303155E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.681015038536069     
 Born           1   4.4973502488811483E-002
 Born           2   1.5004657011341929E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.2458563612501532     
 Born           1   4.7272695091277094E-002
 Born           2   1.6766085072801175E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.3373722751753832     
 Born           1   4.4973502488679186E-002
 Born           2   1.5004657008739437E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.681015038542043     
 Born           1   4.4973502488776969E-002
 Born           2   1.5004657013652700E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.6238449549900844     
 Born           1   4.4973502488675161E-002
 Born           2   1.5004657009211526E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.3436427766068357     
 Born           1   4.7272695091272396E-002
 Born           2   1.6766085072974176E-004
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   329.59846774963756     
 Born           1   2.1724444481449015E-002
 Born           2   3.7288716299001937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   312.05412744190284     
 Born           1   4.8386339682389153E-002
 Born           2   1.7389117514912713E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4225297540501893     
 Born           1   4.5997588694532750E-002
 Born           2   1.5551813453210204E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6976377108733720     
 Born           1   4.5997588694679688E-002
 Born           2   1.5551813455501630E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.851520641402617     
 Born           1   4.5997588694531064E-002
 Born           2   1.5551813453828375E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4289909028957721     
 Born           1   4.8386339682395689E-002
 Born           2   1.7389117513582448E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3982396742112293     
 Born           1   4.5997588694692573E-002
 Born           2   1.5551813452536478E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.851520641398254     
 Born           1   4.5997588694685648E-002
 Born           2   1.5551813455820217E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3933914852200271     
 Born           1   4.8386339682382908E-002
 Born           2   1.7389117514759683E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4225297540504149     
 Born           1   4.5997588694556044E-002
 Born           2   1.5551813453181282E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.851520641404370     
 Born           1   4.5997588694683421E-002
 Born           2   1.5551813452777656E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6976377108698637     
 Born           1   4.5997588694525922E-002
 Born           2   1.5551813454523419E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4289909028960590     
 Born           1   4.8386339682396397E-002
 Born           2   1.7389117512714707E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   900.66201589534080     
 Born           1   2.1724444481449015E-002
 Born           2   3.7288716299001937E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   312.05412744190284     
 Born           1   4.8386339682389153E-002
 Born           2   1.7389117514912713E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4225297540501893     
 Born           1   4.5997588694532750E-002
 Born           2   1.5551813453210204E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.6976377108733720     
 Born           1   4.5997588694679688E-002
 Born           2   1.5551813455501630E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.851520641402617     
 Born           1   4.5997588694531064E-002
 Born           2   1.5551813453828375E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4289909028957721     
 Born           1   4.8386339682395689E-002
 Born           2   1.7389117513582448E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.3982396742112293     
 Born           1   4.5997588694692573E-002
 Born           2   1.5551813452536478E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.851520641398254     
 Born           1   4.5997588694685648E-002
 Born           2   1.5551813455820217E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.3933914852200271     
 Born           1   4.8386339682382908E-002
 Born           2   1.7389117514759683E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4225297540504149     
 Born           1   4.5997588694556044E-002
 Born           2   1.5551813453181282E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.851520641404370     
 Born           1   4.5997588694683421E-002
 Born           2   1.5551813452777656E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.6976377108698637     
 Born           1   4.5997588694525922E-002
 Born           2   1.5551813454523419E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4289909028960590     
 Born           1   4.8386339682396397E-002
 Born           2   1.7389117512714707E-004
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   361.27245888597520     
 Born           1   1.9950814962346016E-002
 Born           2   3.4846135602430107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   340.63360146076354     
 Born           1   4.9680708531524891E-002
 Born           2   1.8105688824262593E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5232519015074777     
 Born           1   4.7189126132366990E-002
 Born           2   1.6181287251053344E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7849166658275850     
 Born           1   4.7189126132517079E-002
 Born           2   1.6181287249806327E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.053184755569728     
 Born           1   4.7189126132363785E-002
 Born           2   1.6181287251014549E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5299328724850207     
 Born           1   4.9680708531522004E-002
 Born           2   1.8105688822853822E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5729338139907050     
 Born           1   4.7189126132501098E-002
 Born           2   1.6181287250990051E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.053184755565221     
 Born           1   4.7189126132528098E-002
 Born           2   1.6181287250410093E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5678911165235565     
 Born           1   4.9680708531506128E-002
 Born           2   1.8105688824265011E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5232519015077051     
 Born           1   4.7189126132396342E-002
 Born           2   1.6181287250443613E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.053184755571547     
 Born           1   4.7189126132524177E-002
 Born           2   1.6181287249089412E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7849166658239133     
 Born           1   4.7189126132353973E-002
 Born           2   1.6181287251961112E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5299328724853121     
 Born           1   4.9680708531531607E-002
 Born           2   1.8105688823129594E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   819.82739849058453     
 Born           1   1.9950814962346016E-002
 Born           2   3.4846135602430107E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   340.63360146076354     
 Born           1   4.9680708531524891E-002
 Born           2   1.8105688824262593E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5232519015074777     
 Born           1   4.7189126132366990E-002
 Born           2   1.6181287251053344E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7849166658275850     
 Born           1   4.7189126132517079E-002
 Born           2   1.6181287249806327E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.053184755569728     
 Born           1   4.7189126132363785E-002
 Born           2   1.6181287251014549E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5299328724850207     
 Born           1   4.9680708531522004E-002
 Born           2   1.8105688822853822E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.5729338139907050     
 Born           1   4.7189126132501098E-002
 Born           2   1.6181287250990051E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.053184755565221     
 Born           1   4.7189126132528098E-002
 Born           2   1.6181287250410093E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.5678911165235565     
 Born           1   4.9680708531506128E-002
 Born           2   1.8105688824265011E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5232519015077051     
 Born           1   4.7189126132396342E-002
 Born           2   1.6181287250443613E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.053184755571547     
 Born           1   4.7189126132524177E-002
 Born           2   1.6181287249089412E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7849166658239133     
 Born           1   4.7189126132353973E-002
 Born           2   1.6181287251961112E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5299328724853121     
 Born           1   4.9680708531531607E-002
 Born           2   1.8105688823129594E-004
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   385.13660230286087     
 Born           1   1.7701642316891218E-002
 Born           2   3.1448844358026187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   362.47062028441621     
 Born           1   5.1151573649208609E-002
 Born           2   1.8917322792932976E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6386310800445942     
 Born           1   4.8543655288681743E-002
 Born           2   1.6894291663116463E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8848957093435263     
 Born           1   4.8543655288870356E-002
 Born           2   1.6894291662487393E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.284191970823285     
 Born           1   4.8543655288694483E-002
 Born           2   1.6894291662802023E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6455609127969817     
 Born           1   5.1151573649192483E-002
 Born           2   1.8917322794707251E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7730455635152769     
 Born           1   4.8543655288874374E-002
 Born           2   1.6894291662702504E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.284191970818652     
 Born           1   4.8543655288882701E-002
 Born           2   1.6894291662556608E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7677830779908899     
 Born           1   5.1151573649207208E-002
 Born           2   1.8917322793275294E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6386310800448260     
 Born           1   4.8543655288697002E-002
 Born           2   1.6894291661777622E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.284191970825219     
 Born           1   4.8543655288873847E-002
 Born           2   1.6894291663136149E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8848957093396725     
 Born           1   4.8543655288679065E-002
 Born           2   1.6894291664107137E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6455609127972926     
 Born           1   5.1151573649200338E-002
 Born           2   1.8917322793386202E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   731.81313761880540     
 Born           1   1.7701642316891218E-002
 Born           2   3.1448844358026187E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   362.47062028441621     
 Born           1   5.1151573649208609E-002
 Born           2   1.8917322792932976E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6386310800445942     
 Born           1   4.8543655288681743E-002
 Born           2   1.6894291663116463E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.8848957093435263     
 Born           1   4.8543655288870356E-002
 Born           2   1.6894291662487393E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.284191970823285     
 Born           1   4.8543655288694483E-002
 Born           2   1.6894291662802023E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6455609127969817     
 Born           1   5.1151573649192483E-002
 Born           2   1.8917322794707251E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.7730455635152769     
 Born           1   4.8543655288874374E-002
 Born           2   1.6894291662702504E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.284191970818652     
 Born           1   4.8543655288882701E-002
 Born           2   1.6894291662556608E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.7677830779908899     
 Born           1   5.1151573649207208E-002
 Born           2   1.8917322793275294E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6386310800448260     
 Born           1   4.8543655288697002E-002
 Born           2   1.6894291661777622E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.284191970825219     
 Born           1   4.8543655288873847E-002
 Born           2   1.6894291663136149E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.8848957093396725     
 Born           1   4.8543655288679065E-002
 Born           2   1.6894291664107137E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6455609127972926     
 Born           1   5.1151573649200338E-002
 Born           2   1.8917322793386202E-004
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   400.08501110305991     
 Born           1   1.5251370987039489E-002
 Born           2   2.7508517380520487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   376.60724358204544     
 Born           1   5.2772331397788849E-002
 Born           2   1.9816820027408408E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7653827595713016     
 Born           1   5.0035559777613925E-002
 Born           2   1.7684269568138747E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9947295201696962     
 Born           1   5.0035559777792366E-002
 Born           2   1.7684269569179998E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.537969943074538     
 Born           1   5.0035559777618477E-002
 Born           2   1.7684269567489546E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7725872099877513     
 Born           1   5.2772331397793033E-002
 Born           2   1.9816820025553758E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9928829065465621     
 Born           1   5.0035559777783907E-002
 Born           2   1.7684269569187612E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.537969943069768     
 Born           1   5.0035559777795273E-002
 Born           2   1.7684269568458139E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9873776248699375     
 Born           1   5.2772331397794407E-002
 Born           2   1.9816820026419830E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7653827595715352     
 Born           1   5.0035559777605466E-002
 Born           2   1.7684269570089967E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.537969943076545     
 Born           1   5.0035559777790395E-002
 Born           2   1.7684269569132741E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9947295201656310     
 Born           1   5.0035559777608561E-002
 Born           2   1.7684269569380131E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7725872099880613     
 Born           1   5.2772331397798460E-002
 Born           2   1.9816820024666035E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   648.30303644887522     
 Born           1   1.5251370987039489E-002
 Born           2   2.7508517380520487E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   376.60724358204544     
 Born           1   5.2772331397788849E-002
 Born           2   1.9816820027408408E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7653827595713016     
 Born           1   5.0035559777613925E-002
 Born           2   1.7684269568138747E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9947295201696962     
 Born           1   5.0035559777792366E-002
 Born           2   1.7684269569179998E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.537969943074538     
 Born           1   5.0035559777618477E-002
 Born           2   1.7684269567489546E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7725872099877513     
 Born           1   5.2772331397793033E-002
 Born           2   1.9816820025553758E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.9928829065465621     
 Born           1   5.0035559777783907E-002
 Born           2   1.7684269569187612E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.537969943069768     
 Born           1   5.0035559777795273E-002
 Born           2   1.7684269568458139E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.9873776248699375     
 Born           1   5.2772331397794407E-002
 Born           2   1.9816820026419830E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7653827595715352     
 Born           1   5.0035559777605466E-002
 Born           2   1.7684269570089967E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.537969943076545     
 Born           1   5.0035559777790395E-002
 Born           2   1.7684269569132741E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9947295201656310     
 Born           1   5.0035559777608561E-002
 Born           2   1.7684269569380131E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7725872099880613     
 Born           1   5.2772331397798460E-002
 Born           2   1.9816820024666035E-004
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   407.61782831476933     
 Born           1   1.2900664181988087E-002
 Born           2   2.3524549970026135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   384.30043878371805     
 Born           1   5.4481625744108454E-002
 Born           2   2.0782640914537813E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8966557854363328     
 Born           1   5.1606482005630776E-002
 Born           2   1.8531925019555899E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1084827870512184     
 Born           1   5.1606482005833725E-002
 Born           2   1.8531925017897428E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.800808064656099     
 Born           1   5.1606482005637180E-002
 Born           2   1.8531925019209510E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9041523111950118     
 Born           1   5.4481625744105852E-002
 Born           2   2.0782640914226332E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.220571199522350     
 Born           1   5.1606482005830588E-002
 Born           2   1.8531925018091584E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.800808064651182     
 Born           1   5.1606482005848185E-002
 Born           2   1.8531925016942836E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.214806385245078     
 Born           1   5.4481625744100003E-002
 Born           2   2.0782640914878390E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8966557854365629     
 Born           1   5.1606482005636257E-002
 Born           2   1.8531925018303331E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.800808064658208     
 Born           1   5.1606482005812505E-002
 Born           2   1.8531925018244025E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1084827870469320     
 Born           1   5.1606482005633697E-002
 Born           2   1.8531925019536012E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9041523111953307     
 Born           1   5.4481625744095923E-002
 Born           2   2.0782640915689338E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   577.12875930572409     
 Born           1   1.2900664181988087E-002
 Born           2   2.3524549970026135E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   384.30043878371805     
 Born           1   5.4481625744108454E-002
 Born           2   2.0782640914537813E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8966557854363328     
 Born           1   5.1606482005630776E-002
 Born           2   1.8531925019555899E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1084827870512184     
 Born           1   5.1606482005833725E-002
 Born           2   1.8531925017897428E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.800808064656099     
 Born           1   5.1606482005637180E-002
 Born           2   1.8531925019209510E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.9041523111950118     
 Born           1   5.4481625744105852E-002
 Born           2   2.0782640914226332E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.220571199522350     
 Born           1   5.1606482005830588E-002
 Born           2   1.8531925018091584E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.800808064651182     
 Born           1   5.1606482005848185E-002
 Born           2   1.8531925016942836E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.214806385245078     
 Born           1   5.4481625744100003E-002
 Born           2   2.0782640914878390E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8966557854365629     
 Born           1   5.1606482005636257E-002
 Born           2   1.8531925018303331E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.800808064658208     
 Born           1   5.1606482005812505E-002
 Born           2   1.8531925018244025E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1084827870469320     
 Born           1   5.1606482005633697E-002
 Born           2   1.8531925019536012E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.9041523111953307     
 Born           1   5.4481625744095923E-002
 Born           2   2.0782640915689338E-004
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   410.27569987221381     
 Born           1   1.0857502754939208E-002
 Born           2   1.9872583724209721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   387.59978805544648     
 Born           1   5.6170725837181065E-002
 Born           2   2.1772622972255184E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0209078752818908     
 Born           1   5.3153590832799712E-002
 Born           2   1.9399686390598022E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2161558939294759     
 Born           1   5.3153590833006685E-002
 Born           2   1.9399686390325193E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.049606464969120     
 Born           1   5.3153590832794459E-002
 Born           2   1.9399686391271246E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0286986282972519     
 Born           1   5.6170725837201209E-002
 Born           2   2.1772622972515186E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.436103384469803     
 Born           1   5.3153590833005693E-002
 Born           2   1.9399686389026932E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.049606464964077     
 Born           1   5.3153590833003930E-002
 Born           2   1.9399686389662854E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.430074266547201     
 Born           1   5.6170725837193979E-002
 Born           2   2.1772622972872745E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0209078752821306     
 Born           1   5.3153590832801544E-002
 Born           2   1.9399686390403990E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.049606464971340     
 Born           1   5.3153590833017281E-002
 Born           2   1.9399686389216748E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2161558939249772     
 Born           1   5.3153590832808698E-002
 Born           2   1.9399686391993157E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0286986282975743     
 Born           1   5.6170725837202534E-002
 Born           2   2.1772622971909960E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   524.31967948687679     
 Born           1   1.0857502754939208E-002
 Born           2   1.9872583724209721E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   387.59978805544648     
 Born           1   5.6170725837181065E-002
 Born           2   2.1772622972255184E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.0209078752818908     
 Born           1   5.3153590832799712E-002
 Born           2   1.9399686390598022E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2161558939294759     
 Born           1   5.3153590833006685E-002
 Born           2   1.9399686390325193E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.049606464969120     
 Born           1   5.3153590832794459E-002
 Born           2   1.9399686391271246E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.0286986282972519     
 Born           1   5.6170725837201209E-002
 Born           2   2.1772622972515186E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.436103384469803     
 Born           1   5.3153590833005693E-002
 Born           2   1.9399686389026932E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.049606464964077     
 Born           1   5.3153590833003930E-002
 Born           2   1.9399686389662854E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.430074266547201     
 Born           1   5.6170725837193979E-002
 Born           2   2.1772622972872745E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.0209078752821306     
 Born           1   5.3153590832801544E-002
 Born           2   1.9399686390403990E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.049606464971340     
 Born           1   5.3153590833017281E-002
 Born           2   1.9399686389216748E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2161558939249772     
 Born           1   5.3153590832808698E-002
 Born           2   1.9399686391993157E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.0286986282975743     
 Born           1   5.6170725837202534E-002
 Born           2   2.1772622971909960E-004
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   410.09798266042787     
 Born           1   9.2085538188246031E-003
 Born           2   1.6737662661533630E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   388.01133990380362     
 Born           1   5.7678058565912516E-002
 Born           2   2.2719954989817645E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1216272567268888     
 Born           1   5.4524692370523230E-002
 Born           2   2.0228202175800721E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3034436098556723     
 Born           1   5.4524692370758798E-002
 Born           2   2.0228202175083632E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.251318209449845     
 Born           1   5.4524692370549466E-002
 Born           2   2.0228202174416297E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1296909991447031     
 Born           1   5.7678058565901698E-002
 Born           2   2.2719954991050201E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.610856642964780     
 Born           1   5.4524692370755773E-002
 Born           2   2.0228202175979533E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.251318209444715     
 Born           1   5.4524692370759416E-002
 Born           2   2.0228202174595717E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.604577136985373     
 Born           1   5.7678058565897368E-002
 Born           2   2.2719954991657550E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1216272567271348     
 Born           1   5.4524692370534131E-002
 Born           2   2.0228202174892105E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.251318209452165     
 Born           1   5.4524692370763080E-002
 Born           2   2.0228202174541298E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3034436098509703     
 Born           1   5.4524692370527525E-002
 Born           2   2.0228202176389841E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1296909991450317     
 Born           1   5.7678058565889520E-002
 Born           2   2.2719954991459545E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   486.82660745390956     
 Born           1   9.2085538188246031E-003
 Born           2   1.6737662661533630E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   388.01133990380362     
 Born           1   5.7678058565912516E-002
 Born           2   2.2719954989817645E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.1216272567268888     
 Born           1   5.4524692370523230E-002
 Born           2   2.0228202175800721E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3034436098556723     
 Born           1   5.4524692370758798E-002
 Born           2   2.0228202175083632E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.251318209449845     
 Born           1   5.4524692370549466E-002
 Born           2   2.0228202174416297E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.1296909991447031     
 Born           1   5.7678058565901698E-002
 Born           2   2.2719954991050201E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.610856642964780     
 Born           1   5.4524692370755773E-002
 Born           2   2.0228202175979533E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.251318209444715     
 Born           1   5.4524692370759416E-002
 Born           2   2.0228202174595717E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.604577136985373     
 Born           1   5.7678058565897368E-002
 Born           2   2.2719954991657550E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.1216272567271348     
 Born           1   5.4524692370534131E-002
 Born           2   2.0228202174892105E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.251318209452165     
 Born           1   5.4524692370763080E-002
 Born           2   2.0228202174541298E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3034436098509703     
 Born           1   5.4524692370527525E-002
 Born           2   2.0228202176389841E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.1296909991450317     
 Born           1   5.7678058565889520E-002
 Born           2   2.2719954991459545E-004
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   408.00928813608027     
 Born           1   7.9516606286543015E-003
 Born           2   1.4158618856857970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   386.06628680187873     
 Born           1   5.8803388657138536E-002
 Born           2   2.3536835759309903E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1791374967556942     
 Born           1   5.5531913287567063E-002
 Born           2   2.0939679830256133E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3532985416316210     
 Born           1   5.5531913287800064E-002
 Born           2   2.0939679832374442E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.366560643489752     
 Born           1   5.5531913287567077E-002
 Born           2   2.0939679830945046E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1874232020290467     
 Born           1   5.8803388657139632E-002
 Born           2   2.3536835758709404E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.710720015071916     
 Born           1   5.5531913287796296E-002
 Born           2   2.0939679831535741E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.366560643484576     
 Born           1   5.5531913287793902E-002
 Born           2   2.0939679832313496E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.704228309014443     
 Born           1   5.8803388657143588E-002
 Born           2   2.3536835758176529E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1791374967559474     
 Born           1   5.5531913287573044E-002
 Born           2   2.0939679829627469E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.366560643492146     
 Born           1   5.5531913287790995E-002
 Born           2   2.0939679830902052E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3532985416267733     
 Born           1   5.5531913287576271E-002
 Born           2   2.0939679830834018E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1874232020293798     
 Born           1   5.8803388657130001E-002
 Born           2   2.3536835759511683E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   461.74095068667992     
 Born           1   7.9516606286543015E-003
 Born           2   1.4158618856857970E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   386.06628680187873     
 Born           1   5.8803388657138536E-002
 Born           2   2.3536835759309903E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.1791374967556942     
 Born           1   5.5531913287567063E-002
 Born           2   2.0939679830256133E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3532985416316210     
 Born           1   5.5531913287800064E-002
 Born           2   2.0939679832374442E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.366560643489752     
 Born           1   5.5531913287567077E-002
 Born           2   2.0939679830945046E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.1874232020290467     
 Born           1   5.8803388657139632E-002
 Born           2   2.3536835758709404E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.710720015071916     
 Born           1   5.5531913287796296E-002
 Born           2   2.0939679831535741E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.366560643484576     
 Born           1   5.5531913287793902E-002
 Born           2   2.0939679832313496E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.704228309014443     
 Born           1   5.8803388657143588E-002
 Born           2   2.3536835758176529E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.1791374967559474     
 Born           1   5.5531913287573044E-002
 Born           2   2.0939679829627469E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.366560643492146     
 Born           1   5.5531913287790995E-002
 Born           2   2.0939679830902052E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3532985416267733     
 Born           1   5.5531913287576271E-002
 Born           2   2.0939679830834018E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.1874232020293798     
 Born           1   5.8803388657130001E-002
 Born           2   2.3536835759511683E-004
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   403.96212085813613     
 Born           1   7.0375070718071038E-003
 Born           2   1.2095814006935133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   381.62088338738459     
 Born           1   5.9352539899657761E-002
 Born           2   2.4131342160728364E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1754358977046211     
 Born           1   5.5994068497403376E-002
 Born           2   2.1452934622494618E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3501228081901013     
 Born           1   5.5994068497644815E-002
 Born           2   2.1452934620991743E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.359298372333461     
 Born           1   5.5994068497408379E-002
 Born           2   2.1452934621798845E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1838625395537745     
 Born           1   5.9352539899657906E-002
 Born           2   2.4131342158283784E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.704480903692936     
 Born           1   5.5994068497644670E-002
 Born           2   2.1452934620401379E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.359298372328311     
 Born           1   5.5994068497640666E-002
 Born           2   2.1452934621414205E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.697840260419142     
 Born           1   5.9352539899659017E-002
 Born           2   2.4131342158420087E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1754358977048653     
 Born           1   5.5994068497419523E-002
 Born           2   2.1452934621215127E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.359298372335893     
 Born           1   5.5994068497662287E-002
 Born           2   2.1452934621112079E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3501228081851533     
 Born           1   5.5994068497406006E-002
 Born           2   2.1452934622867594E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1838625395541067     
 Born           1   5.9352539899664214E-002
 Born           2   2.4131342158172225E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   444.98549640526579     
 Born           1   7.0375070718071038E-003
 Born           2   1.2095814006935133E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   381.62088338738459     
 Born           1   5.9352539899657761E-002
 Born           2   2.4131342160728364E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.1754358977046211     
 Born           1   5.5994068497403376E-002
 Born           2   2.1452934622494618E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3501228081901013     
 Born           1   5.5994068497644815E-002
 Born           2   2.1452934620991743E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.359298372333461     
 Born           1   5.5994068497408379E-002
 Born           2   2.1452934621798845E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.1838625395537745     
 Born           1   5.9352539899657906E-002
 Born           2   2.4131342158283784E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.704480903692936     
 Born           1   5.5994068497644670E-002
 Born           2   2.1452934620401379E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.359298372328311     
 Born           1   5.5994068497640666E-002
 Born           2   2.1452934621414205E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.697840260419142     
 Born           1   5.9352539899659017E-002
 Born           2   2.4131342158420087E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.1754358977048653     
 Born           1   5.5994068497419523E-002
 Born           2   2.1452934621215127E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.359298372335893     
 Born           1   5.5994068497662287E-002
 Born           2   2.1452934621112079E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3501228081851533     
 Born           1   5.5994068497406006E-002
 Born           2   2.1452934622867594E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.1838625395541067     
 Born           1   5.9352539899664214E-002
 Born           2   2.4131342158172225E-004
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   397.44877172784641     
 Born           1   6.3990048589668931E-003
 Born           2   1.0479447724802200E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   374.45324798034403     
 Born           1   5.9206222469203353E-002
 Born           2   2.4436431475168886E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1011509220728195     
 Born           1   5.5801417605017313E-002
 Born           2   2.1709130199545857E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2857957513002143     
 Born           1   5.5801417605254373E-002
 Born           2   2.1709130200328529E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.210768138872755     
 Born           1   5.5801417605021268E-002
 Born           2   2.1709130200223253E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1096172916370648     
 Born           1   5.9206222469204678E-002
 Born           2   2.4436431475442311E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.575885842229026     
 Born           1   5.5801417605258856E-002
 Born           2   2.1709130200769781E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.210768138867722     
 Born           1   5.5801417605262943E-002
 Born           2   2.1709130200364942E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.569177348863665     
 Born           1   5.9206222469195463E-002
 Born           2   2.4436431476374665E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1011509220730460     
 Born           1   5.5801417605031114E-002
 Born           2   2.1709130199918324E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.210768138875205     
 Born           1   5.5801417605264469E-002
 Born           2   2.1709130199434174E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2857957512952405     
 Born           1   5.5801417605015655E-002
 Born           2   2.1709130199882830E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1096172916373872     
 Born           1   5.9206222469208244E-002
 Born           2   2.4436431475576925E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   433.69340873181454     
 Born           1   6.3990048589668931E-003
 Born           2   1.0479447724802200E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   374.45324798034403     
 Born           1   5.9206222469203353E-002
 Born           2   2.4436431475168886E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.1011509220728195     
 Born           1   5.5801417605017313E-002
 Born           2   2.1709130199545857E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2857957513002143     
 Born           1   5.5801417605254373E-002
 Born           2   2.1709130200328529E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.210768138872755     
 Born           1   5.5801417605021268E-002
 Born           2   2.1709130200223253E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.1096172916370648     
 Born           1   5.9206222469204678E-002
 Born           2   2.4436431475442311E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.575885842229026     
 Born           1   5.5801417605258856E-002
 Born           2   2.1709130200769781E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.210768138867722     
 Born           1   5.5801417605262943E-002
 Born           2   2.1709130200364942E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.569177348863665     
 Born           1   5.9206222469195463E-002
 Born           2   2.4436431476374665E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.1011509220730460     
 Born           1   5.5801417605031114E-002
 Born           2   2.1709130199918324E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.210768138875205     
 Born           1   5.5801417605264469E-002
 Born           2   2.1709130199434174E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2857957512952405     
 Born           1   5.5801417605015655E-002
 Born           2   2.1709130199882830E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.1096172916373872     
 Born           1   5.9206222469208244E-002
 Born           2   2.4436431475576925E-004
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   388.10774649994568     
 Born           1   5.9684664804862900E-003
 Born           2   9.2348737853609474E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   364.77494659080503     
 Born           1   5.8378959263359481E-002
 Born           2   2.4437861294552844E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9610008897959679     
 Born           1   5.4970649535675438E-002
 Born           2   2.1696437299874519E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1644034617380674     
 Born           1   5.4970649535931636E-002
 Born           2   2.1696437298634368E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.930405324260084     
 Born           1   5.4970649535680073E-002
 Born           2   2.1696437300100437E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9694045189467841     
 Born           1   5.8378959263352646E-002
 Born           2   2.4437861295562415E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.333104597704354     
 Born           1   5.4970649535927230E-002
 Born           2   2.1696437299456307E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.930405324255217     
 Born           1   5.4970649535933343E-002
 Born           2   2.1696437299805136E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.326412308914346     
 Born           1   5.8378959263354700E-002
 Born           2   2.4437861295232600E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9610008897961961     
 Born           1   5.4970649535680559E-002
 Born           2   2.1696437299295582E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.930405324262505     
 Born           1   5.4970649535931504E-002
 Born           2   2.1696437299820577E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1644034617331416     
 Born           1   5.4970649535678894E-002
 Born           2   2.1696437300808527E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9694045189471048     
 Born           1   5.8378959263357240E-002
 Born           2   2.4437861295104784E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   425.85978736849063     
 Born           1   5.9684664804862900E-003
 Born           2   9.2348737853609474E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   364.77494659080503     
 Born           1   5.8378959263359481E-002
 Born           2   2.4437861294552844E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.9610008897959679     
 Born           1   5.4970649535675438E-002
 Born           2   2.1696437299874519E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1644034617380674     
 Born           1   5.4970649535931636E-002
 Born           2   2.1696437298634368E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.930405324260084     
 Born           1   5.4970649535680073E-002
 Born           2   2.1696437300100437E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.9694045189467841     
 Born           1   5.8378959263352646E-002
 Born           2   2.4437861295562415E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.333104597704354     
 Born           1   5.4970649535927230E-002
 Born           2   2.1696437299456307E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.930405324255217     
 Born           1   5.4970649535933343E-002
 Born           2   2.1696437299805136E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.326412308914346     
 Born           1   5.8378959263354700E-002
 Born           2   2.4437861295232600E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.9610008897961961     
 Born           1   5.4970649535680559E-002
 Born           2   2.1696437299295582E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.930405324262505     
 Born           1   5.4970649535931504E-002
 Born           2   2.1696437299820577E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1644034617331416     
 Born           1   5.4970649535678894E-002
 Born           2   2.1696437300808527E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.9694045189471048     
 Born           1   5.8378959263357240E-002
 Born           2   2.4437861295104784E-004
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   376.17238400523541     
 Born           1   5.6867810306020948E-003
 Born           2   8.2932748791220446E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   353.39578799062343     
 Born           1   5.7026700127447254E-002
 Born           2   2.4182540256770788E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7737343029407953     
 Born           1   5.3651285308512972E-002
 Born           2   2.1457243379330944E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0021875267532172     
 Born           1   5.3651285308751621E-002
 Born           2   2.1457243378892094E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.555726578142021     
 Born           1   5.3651285308503820E-002
 Born           2   2.1457243379642432E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7819923685665353     
 Born           1   5.7026700127436755E-002
 Born           2   2.4182540257676948E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.008629055099934     
 Born           1   5.3651285308759698E-002
 Born           2   2.1457243379593714E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.555726578137362     
 Born           1   5.3651285308760149E-002
 Born           2   2.1457243379069060E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.002023053558892     
 Born           1   5.7026700127439038E-002
 Born           2   2.4182540258273940E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7737343029410120     
 Born           1   5.3651285308513659E-002
 Born           2   2.1457243378504118E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.555726578144412     
 Born           1   5.3651285308765000E-002
 Born           2   2.1457243378371368E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0021875267483740     
 Born           1   5.3651285308521417E-002
 Born           2   2.1457243378058364E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7819923685668355     
 Born           1   5.7026700127435846E-002
 Born           2   2.4182540258303406E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   420.23416480184477     
 Born           1   5.6867810306020948E-003
 Born           2   8.2932748791220446E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   353.39578799062343     
 Born           1   5.7026700127447254E-002
 Born           2   2.4182540256770788E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7737343029407953     
 Born           1   5.3651285308512972E-002
 Born           2   2.1457243379330944E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0021875267532172     
 Born           1   5.3651285308751621E-002
 Born           2   2.1457243378892094E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.555726578142021     
 Born           1   5.3651285308503820E-002
 Born           2   2.1457243379642432E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7819923685665353     
 Born           1   5.7026700127436755E-002
 Born           2   2.4182540257676948E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.008629055099934     
 Born           1   5.3651285308759698E-002
 Born           2   2.1457243379593714E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.555726578137362     
 Born           1   5.3651285308760149E-002
 Born           2   2.1457243379069060E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.002023053558892     
 Born           1   5.7026700127439038E-002
 Born           2   2.4182540258273940E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7737343029410120     
 Born           1   5.3651285308513659E-002
 Born           2   2.1457243378504118E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.555726578144412     
 Born           1   5.3651285308765000E-002
 Born           2   2.1457243378371368E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0021875267483740     
 Born           1   5.3651285308521417E-002
 Born           2   2.1457243378058364E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7819923685668355     
 Born           1   5.7026700127435846E-002
 Born           2   2.4182540258303406E-004
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   362.55334431798451     
 Born           1   5.5072105780501314E-003
 Born           2   7.5952179975416324E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   341.52188504265717     
 Born           1   5.5395392300103694E-002
 Born           2   2.3761163883365255E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5662367838340057     
 Born           1   5.2076650268500495E-002
 Born           2   2.1072571127122935E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8224398254456000     
 Born           1   5.2076650268737916E-002
 Born           2   2.1072571127963205E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.140536933709814     
 Born           1   5.2076650268502875E-002
 Born           2   2.1072571127731584E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5743002510022022     
 Born           1   5.5395392300098496E-002
 Born           2   2.3761163882595531E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6490595315583434     
 Born           1   5.2076650268745979E-002
 Born           2   2.1072571127762056E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.140536933705341     
 Born           1   5.2076650268740227E-002
 Born           2   2.1072571128492721E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6425840007347254     
 Born           1   5.5395392300105685E-002
 Born           2   2.3761163882202586E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5662367838342144     
 Born           1   5.2076650268499246E-002
 Born           2   2.1072571127191448E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.140536933712131     
 Born           1   5.2076650268745743E-002
 Born           2   2.1072571127546690E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8224398254409095     
 Born           1   5.2076650268508398E-002
 Born           2   2.1072571126884548E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5743002510024802     
 Born           1   5.5395392300100141E-002
 Born           2   2.3761163883483764E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   416.08009020182050     
 Born           1   5.5072105780501314E-003
 Born           2   7.5952179975416324E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   341.52188504265717     
 Born           1   5.5395392300103694E-002
 Born           2   2.3761163883365255E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5662367838340057     
 Born           1   5.2076650268500495E-002
 Born           2   2.1072571127122935E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.8224398254456000     
 Born           1   5.2076650268737916E-002
 Born           2   2.1072571127963205E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.140536933709814     
 Born           1   5.2076650268502875E-002
 Born           2   2.1072571127731584E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5743002510022022     
 Born           1   5.5395392300098496E-002
 Born           2   2.3761163882595531E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.6490595315583434     
 Born           1   5.2076650268745979E-002
 Born           2   2.1072571127762056E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.140536933705341     
 Born           1   5.2076650268740227E-002
 Born           2   2.1072571128492721E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.6425840007347254     
 Born           1   5.5395392300105685E-002
 Born           2   2.3761163882202586E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5662367838342144     
 Born           1   5.2076650268499246E-002
 Born           2   2.1072571127191448E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.140536933712131     
 Born           1   5.2076650268745743E-002
 Born           2   2.1072571127546690E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.8224398254409095     
 Born           1   5.2076650268508398E-002
 Born           2   2.1072571126884548E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5743002510024802     
 Born           1   5.5395392300100141E-002
 Born           2   2.3761163883483764E-004
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   348.56298399232094     
 Born           1   5.3955249289541086E-003
 Born           2   7.0914233944497893E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   330.40325261089760     
 Born           1   5.3746103002435895E-002
 Born           2   2.3277948949562856E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3657577610086795     
 Born           1   5.0493230984725516E-002
 Born           2   2.0635163695774202E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6487680600911334     
 Born           1   5.0493230984954049E-002
 Born           2   2.0635163696504960E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.739372483906779     
 Born           1   5.0493230984724587E-002
 Born           2   2.0635163695936033E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3736148304512845     
 Born           1   5.3746103002421899E-002
 Born           2   2.3277948950863500E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3016303251911090     
 Born           1   5.0493230984960794E-002
 Born           2   2.0635163695887656E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.739372483902519     
 Born           1   5.0493230984958226E-002
 Born           2   2.0635163696607693E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2953000815198088     
 Born           1   5.3746103002430476E-002
 Born           2   2.3277948950159734E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3657577610088794     
 Born           1   5.0493230984730283E-002
 Born           2   2.0635163696109969E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.739372483909049     
 Born           1   5.0493230984956464E-002
 Born           2   2.0635163696037281E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6487680600865513     
 Born           1   5.0493230984730839E-002
 Born           2   2.0635163695740036E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3736148304515670     
 Born           1   5.3746103002430969E-002
 Born           2   2.3277948950187294E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   412.98572698158966     
 Born           1   5.3955249289541086E-003
 Born           2   7.0914233944497893E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   330.40325261089760     
 Born           1   5.3746103002435895E-002
 Born           2   2.3277948949562856E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.3657577610086795     
 Born           1   5.0493230984725516E-002
 Born           2   2.0635163695774202E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.6487680600911334     
 Born           1   5.0493230984954049E-002
 Born           2   2.0635163696504960E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.739372483906779     
 Born           1   5.0493230984724587E-002
 Born           2   2.0635163695936033E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.3736148304512845     
 Born           1   5.3746103002421899E-002
 Born           2   2.3277948950863500E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.3016303251911090     
 Born           1   5.0493230984960794E-002
 Born           2   2.0635163695887656E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.739372483902519     
 Born           1   5.0493230984958226E-002
 Born           2   2.0635163696607693E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.2953000815198088     
 Born           1   5.3746103002430476E-002
 Born           2   2.3277948950159734E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.3657577610088794     
 Born           1   5.0493230984730283E-002
 Born           2   2.0635163696109969E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.739372483909049     
 Born           1   5.0493230984956464E-002
 Born           2   2.0635163696037281E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.6487680600865513     
 Born           1   5.0493230984730839E-002
 Born           2   2.0635163695740036E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.3736148304515670     
 Born           1   5.3746103002430969E-002
 Born           2   2.3277948950187294E-004
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   335.51768559869839     
 Born           1   5.3281530004990760E-003
 Born           2   6.7426783141961302E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   321.06822217757184     
 Born           1   5.2298855802215299E-002
 Born           2   2.2825440434715632E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1944864829039377     
 Born           1   4.9108057409951618E-002
 Born           2   2.0227182148261944E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5003964283544349     
 Born           1   4.9108057410189199E-002
 Born           2   2.0227182147946942E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.396643951251580     
 Born           1   4.9108057409947906E-002
 Born           2   2.0227182148520087E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2021575808829050     
 Born           1   5.2298855802222252E-002
 Born           2   2.2825440435696845E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0048065512090059     
 Born           1   4.9108057410190288E-002
 Born           2   2.0227182147986261E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.396643951247484     
 Born           1   4.9108057410191211E-002
 Born           2   2.0227182148033288E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9986105127959828     
 Born           1   5.2298855802216972E-002
 Born           2   2.2825440435310737E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1944864829041268     
 Born           1   4.9108057409953318E-002
 Born           2   2.0227182147858661E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.396643951253804     
 Born           1   4.9108057410197629E-002
 Born           2   2.0227182146949032E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5003964283499691     
 Born           1   4.9108057409949168E-002
 Born           2   2.0227182148638672E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2021575808831848     
 Born           1   5.2298855802220587E-002
 Born           2   2.2825440434830283E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   410.73344745990994     
 Born           1   5.3281530004990760E-003
 Born           2   6.7426783141961302E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   321.06822217757184     
 Born           1   5.2298855802215299E-002
 Born           2   2.2825440434715632E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.1944864829039377     
 Born           1   4.9108057409951618E-002
 Born           2   2.0227182148261944E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.5003964283544349     
 Born           1   4.9108057410189199E-002
 Born           2   2.0227182147946942E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.396643951251580     
 Born           1   4.9108057409947906E-002
 Born           2   2.0227182148520087E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.2021575808829050     
 Born           1   5.2298855802222252E-002
 Born           2   2.2825440435696845E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.0048065512090059     
 Born           1   4.9108057410190288E-002
 Born           2   2.0227182147986261E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.396643951247484     
 Born           1   4.9108057410191211E-002
 Born           2   2.0227182148033288E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.9986105127959828     
 Born           1   5.2298855802216972E-002
 Born           2   2.2825440435310737E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.1944864829041268     
 Born           1   4.9108057409953318E-002
 Born           2   2.0227182147858661E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.396643951253804     
 Born           1   4.9108057410197629E-002
 Born           2   2.0227182146949032E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.5003964283499691     
 Born           1   4.9108057409949168E-002
 Born           2   2.0227182148638672E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.2021575808831848     
 Born           1   5.2298855802220587E-002
 Born           2   2.2825440434830283E-004
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   324.45908030483679     
 Born           1   5.2897654306344726E-003
 Born           2   6.5195349892494196E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   314.22897883759765     
 Born           1   5.1210575894518634E-002
 Born           2   2.2472546581777143E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0677632107064898     
 Born           1   4.8068349940444781E-002
 Born           2   1.9909689240418539E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3906156095953177     
 Born           1   4.8068349940686886E-002
 Born           2   1.9909689239701721E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.143055382238396     
 Born           1   4.8068349940441416E-002
 Born           2   1.9909689240190767E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0752922875473079     
 Born           1   5.1210575894519161E-002
 Born           2   2.2472546581521268E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7851820092771433     
 Born           1   4.8068349940686143E-002
 Born           2   1.9909689239480991E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.143055382234442     
 Born           1   4.8068349940684110E-002
 Born           2   1.9909689239832245E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7790898913521502     
 Born           1   5.1210575894523443E-002
 Born           2   2.2472546581590660E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0677632107066710     
 Born           1   4.8068349940442054E-002
 Born           2   1.9909689240331745E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.143055382240544     
 Born           1   4.8068349940682854E-002
 Born           2   1.9909689240885420E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3906156095909248     
 Born           1   4.8068349940443393E-002
 Born           2   1.9909689240740742E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0752922875475663     
 Born           1   5.1210575894508788E-002
 Born           2   2.2472546582133322E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   409.21562631368471     
 Born           1   5.2897654306344726E-003
 Born           2   6.5195349892494196E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   314.22897883759765     
 Born           1   5.1210575894518634E-002
 Born           2   2.2472546581777143E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.0677632107064898     
 Born           1   4.8068349940444781E-002
 Born           2   1.9909689240418539E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.3906156095953177     
 Born           1   4.8068349940686886E-002
 Born           2   1.9909689239701721E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.143055382238396     
 Born           1   4.8068349940441416E-002
 Born           2   1.9909689240190767E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.0752922875473079     
 Born           1   5.1210575894519161E-002
 Born           2   2.2472546581521268E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.7851820092771433     
 Born           1   4.8068349940686143E-002
 Born           2   1.9909689239480991E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.143055382234442     
 Born           1   4.8068349940684110E-002
 Born           2   1.9909689239832245E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.7790898913521502     
 Born           1   5.1210575894523443E-002
 Born           2   2.2472546581590660E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.0677632107066710     
 Born           1   4.8068349940442054E-002
 Born           2   1.9909689240331745E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.143055382240544     
 Born           1   4.8068349940682854E-002
 Born           2   1.9909689240885420E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.3906156095909248     
 Born           1   4.8068349940443393E-002
 Born           2   1.9909689240740742E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.0752922875475663     
 Born           1   5.1210575894508788E-002
 Born           2   2.2472546582133322E-004
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   316.06767236819763     
 Born           1   5.2711306756293508E-003
 Born           2   6.4019130111079649E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   310.30827723613396     
 Born           1   5.0577658578524115E-002
 Born           2   2.2263240641471390E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9947327532594068     
 Born           1   4.7464293112487947E-002
 Born           2   1.9721590114434948E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3273487529919592     
 Born           1   4.7464293112712011E-002
 Born           2   1.9721590114280408E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9969111600453733     
 Born           1   4.7464293112481487E-002
 Born           2   1.9721590114981136E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0021785247468760     
 Born           1   5.0577658578518418E-002
 Born           2   2.2263240641965862E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6586109479070128     
 Born           1   4.7464293112712809E-002
 Born           2   1.9721590113900989E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9969111600414671     
 Born           1   4.7464293112717819E-002
 Born           2   1.9721590113720182E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6525802440862272     
 Born           1   5.0577658578508849E-002
 Born           2   2.2263240642040696E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9947327532595960     
 Born           1   4.7464293112485276E-002
 Born           2   1.9721590114361539E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9969111600475387     
 Born           1   4.7464293112730940E-002
 Born           2   1.9721590113347851E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3273487529876258     
 Born           1   4.7464293112484700E-002
 Born           2   1.9721590114176336E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0021785247471291     
 Born           1   5.0577658578515254E-002
 Born           2   2.2263240642239314E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   408.38304424892306     
 Born           1   5.2711306756293508E-003
 Born           2   6.4019130111079649E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   310.30827723613396     
 Born           1   5.0577658578524115E-002
 Born           2   2.2263240641471390E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.9947327532594068     
 Born           1   4.7464293112487947E-002
 Born           2   1.9721590114434948E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.3273487529919592     
 Born           1   4.7464293112712011E-002
 Born           2   1.9721590114280408E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.9969111600453733     
 Born           1   4.7464293112481487E-002
 Born           2   1.9721590114981136E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.0021785247468760     
 Born           1   5.0577658578518418E-002
 Born           2   2.2263240641965862E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.6586109479070128     
 Born           1   4.7464293112712809E-002
 Born           2   1.9721590113900989E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.9969111600414671     
 Born           1   4.7464293112717819E-002
 Born           2   1.9721590113720182E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.6525802440862272     
 Born           1   5.0577658578508849E-002
 Born           2   2.2263240642040696E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.9947327532595960     
 Born           1   4.7464293112485276E-002
 Born           2   1.9721590114361539E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.9969111600475387     
 Born           1   4.7464293112730940E-002
 Born           2   1.9721590113347851E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.3273487529876258     
 Born           1   4.7464293112484700E-002
 Born           2   1.9721590114176336E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.0021785247471291     
 Born           1   5.0577658578515254E-002
 Born           2   2.2263240642239314E-004
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   316.65970557914744     
 Born           1   5.2172809652064524E-003
 Born           2   6.0051145794093108E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   295.14542286174401     
 Born           1   4.8078058530279875E-002
 Born           2   2.1413012757794345E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7102081634612709     
 Born           1   4.5082227583728006E-002
 Born           2   1.8958699776943391E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0808610240771745     
 Born           1   4.5082227583948579E-002
 Born           2   1.8958699777921214E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4275287970526147     
 Born           1   4.5082227583731448E-002
 Born           2   1.8958699776960064E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7173207588457835     
 Born           1   4.8078058530272874E-002
 Born           2   2.1413012758528076E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1654835236735206     
 Born           1   4.5082227583950543E-002
 Born           2   1.8958699777773684E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4275287970489270     
 Born           1   4.5082227583950120E-002
 Born           2   1.8958699777878426E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1597010977664386     
 Born           1   4.8078058530273880E-002
 Born           2   2.1413012758498721E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7102081634614414     
 Born           1   4.5082227583728630E-002
 Born           2   1.8958699777721800E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4275287970546575     
 Born           1   4.5082227583946713E-002
 Born           2   1.8958699777282172E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0808610240730072     
 Born           1   4.5082227583726639E-002
 Born           2   1.8958699777956416E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7173207588460127     
 Born           1   4.8078058530274574E-002
 Born           2   2.1413012757918957E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   405.34062790961872     
 Born           1   5.2172809652064524E-003
 Born           2   6.0051145794093108E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   295.14542286174401     
 Born           1   4.8078058530279875E-002
 Born           2   2.1413012757794345E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.7102081634612709     
 Born           1   4.5082227583728006E-002
 Born           2   1.8958699776943391E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.0808610240771745     
 Born           1   4.5082227583948579E-002
 Born           2   1.8958699777921214E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.4275287970526147     
 Born           1   4.5082227583731448E-002
 Born           2   1.8958699776960064E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.7173207588457835     
 Born           1   4.8078058530272874E-002
 Born           2   2.1413012758528076E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.1654835236735206     
 Born           1   4.5082227583950543E-002
 Born           2   1.8958699777773684E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.4275287970489270     
 Born           1   4.5082227583950120E-002
 Born           2   1.8958699777878426E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.1597010977664386     
 Born           1   4.8078058530273880E-002
 Born           2   2.1413012758498721E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.7102081634614414     
 Born           1   4.5082227583728630E-002
 Born           2   1.8958699777721800E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.4275287970546575     
 Born           1   4.5082227583946713E-002
 Born           2   1.8958699777282172E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.0808610240730072     
 Born           1   4.5082227583726639E-002
 Born           2   1.8958699777956416E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.7173207588460127     
 Born           1   4.8078058530274574E-002
 Born           2   2.1413012757918957E-004
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   311.33561887276704     
 Born           1   5.1664914305306888E-003
 Born           2   5.1463557396217332E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   245.03553579755979     
 Born           1   3.9403438608084915E-002
 Born           2   1.8268557575986565E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7553850183623352     
 Born           1   3.6844907531037432E-002
 Born           2   1.6146730397634531E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2536680810906331     
 Born           1   3.6844907531228772E-002
 Born           2   1.6146730396982337E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5166899890023977     
 Born           1   3.6844907531033734E-002
 Born           2   1.6146730398052846E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7613051200885006     
 Born           1   3.9403438608083000E-002
 Born           2   1.8268557576486125E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5105319887907207     
 Born           1   3.6844907531229300E-002
 Born           2   1.6146730397115645E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5166899889994987     
 Born           1   3.6844907531232589E-002
 Born           2   1.6146730397097233E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5056605126001665     
 Born           1   3.9403438608083909E-002
 Born           2   1.8268557576733401E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7553850183624777     
 Born           1   3.6844907531036829E-002
 Born           2   1.6146730397906676E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5166899890041279     
 Born           1   3.6844907531230174E-002
 Born           2   1.6146730397385638E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2536680810871612     
 Born           1   3.6844907531032589E-002
 Born           2   1.6146730397850786E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7613051200886893     
 Born           1   3.9403438608083478E-002
 Born           2   1.8268557576206718E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   395.87544291962490     
 Born           1   5.1664914305306888E-003
 Born           2   5.1463557396217332E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   245.03553579755979     
 Born           1   3.9403438608084915E-002
 Born           2   1.8268557575986565E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.7553850183623352     
 Born           1   3.6844907531037432E-002
 Born           2   1.6146730397634531E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.2536680810906331     
 Born           1   3.6844907531228772E-002
 Born           2   1.6146730396982337E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.5166899890023977     
 Born           1   3.6844907531033734E-002
 Born           2   1.6146730398052846E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.7613051200885006     
 Born           1   3.9403438608083000E-002
 Born           2   1.8268557576486125E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.5105319887907207     
 Born           1   3.6844907531229300E-002
 Born           2   1.6146730397115645E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.5166899889994987     
 Born           1   3.6844907531232589E-002
 Born           2   1.6146730397097233E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.5056605126001665     
 Born           1   3.9403438608083909E-002
 Born           2   1.8268557576733401E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.7553850183624777     
 Born           1   3.6844907531036829E-002
 Born           2   1.6146730397906676E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.5166899890041279     
 Born           1   3.6844907531230174E-002
 Born           2   1.6146730397385638E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.2536680810871612     
 Born           1   3.6844907531032589E-002
 Born           2   1.6146730397850786E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.7613051200886893     
 Born           1   3.9403438608083478E-002
 Born           2   1.8268557576206718E-004
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   254.28293172637166     
 Born           1   5.2119778882371414E-003
 Born           2   4.7841949224413286E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   200.62238130471729     
 Born           1   3.1349614156434315E-002
 Born           2   1.5176437967819929E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8996690628777642     
 Born           1   2.9223968606491076E-002
 Born           2   1.3389399041883522E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5123184151528570     
 Born           1   2.9223968606657848E-002
 Born           2   1.3389399042242173E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8041128801657518     
 Born           1   2.9223968606488709E-002
 Born           2   1.3389399041778007E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9044439944510883     
 Born           1   3.1349614156442045E-002
 Born           2   1.5176437967135423E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0272677018720238     
 Born           1   2.9223968606656273E-002
 Born           2   1.3389399042302230E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8041128801635145     
 Born           1   2.9223968606655885E-002
 Born           2   1.3389399042150479E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0232926004685714     
 Born           1   3.1349614156442010E-002
 Born           2   1.5176437967227575E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8996690628778765     
 Born           1   2.9223968606494781E-002
 Born           2   1.3389399041739076E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8041128801671693     
 Born           1   2.9223968606658515E-002
 Born           2   1.3389399042010639E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5123184151500051     
 Born           1   2.9223968606495784E-002
 Born           2   1.3389399041548080E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9044439944512415     
 Born           1   3.1349614156441788E-002
 Born           2   1.5176437967322218E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   386.42215598714660     
 Born           1   5.2119778882371414E-003
 Born           2   4.7841949224413286E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   200.62238130471729     
 Born           1   3.1349614156434315E-002
 Born           2   1.5176437967819929E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8996690628777642     
 Born           1   2.9223968606491076E-002
 Born           2   1.3389399041883522E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5123184151528570     
 Born           1   2.9223968606657848E-002
 Born           2   1.3389399042242173E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8041128801657518     
 Born           1   2.9223968606488709E-002
 Born           2   1.3389399041778007E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9044439944510883     
 Born           1   3.1349614156442045E-002
 Born           2   1.5176437967135423E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0272677018720238     
 Born           1   2.9223968606656273E-002
 Born           2   1.3389399042302230E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8041128801635145     
 Born           1   2.9223968606655885E-002
 Born           2   1.3389399042150479E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0232926004685714     
 Born           1   3.1349614156442010E-002
 Born           2   1.5176437967227575E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8996690628778765     
 Born           1   2.9223968606494781E-002
 Born           2   1.3389399041739076E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8041128801671693     
 Born           1   2.9223968606658515E-002
 Born           2   1.3389399042010639E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5123184151500051     
 Born           1   2.9223968606495784E-002
 Born           2   1.3389399041548080E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9044439944512415     
 Born           1   3.1349614156441788E-002
 Born           2   1.5176437967322218E-004
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   198.84050799762002     
 Born           1   5.1184168880873586E-003
 Born           2   4.4996953210708295E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   202.98019785838554     
 Born           1   3.0637198499070178E-002
 Born           2   1.5078068262977613E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7876053475334968     
 Born           1   2.8518298562953962E-002
 Born           2   1.3294937878176140E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4152524945687883     
 Born           1   2.8518298563119875E-002
 Born           2   1.3294937878899110E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5799338343603928     
 Born           1   2.8518298562954125E-002
 Born           2   1.3294937878330113E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7923286606661604     
 Born           1   3.0637198499069703E-002
 Born           2   1.5078068263086431E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8331413162837489     
 Born           1   2.8518298563118792E-002
 Born           2   1.3294937879338887E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5799338343581937     
 Born           1   2.8518298563120159E-002
 Born           2   1.3294937878771017E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8291801306917765     
 Born           1   3.0637198499066074E-002
 Born           2   1.5078068263189352E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7876053475335771     
 Born           1   2.8518298562951256E-002
 Born           2   1.3294937878390752E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5799338343617597     
 Born           1   2.8518298563122123E-002
 Born           2   1.3294937878258881E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4152524945659044     
 Born           1   2.8518298562955176E-002
 Born           2   1.3294937878382274E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7923286606662945     
 Born           1   3.0637198499072888E-002
 Born           2   1.5078068263216557E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   382.30609204793302     
 Born           1   5.1184168880873586E-003
 Born           2   4.4996953210708295E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   202.98019785838554     
 Born           1   3.0637198499070178E-002
 Born           2   1.5078068262977613E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7876053475334968     
 Born           1   2.8518298562953962E-002
 Born           2   1.3294937878176140E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4152524945687883     
 Born           1   2.8518298563119875E-002
 Born           2   1.3294937878899110E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5799338343603928     
 Born           1   2.8518298562954125E-002
 Born           2   1.3294937878330113E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7923286606661604     
 Born           1   3.0637198499069703E-002
 Born           2   1.5078068263086431E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8331413162837489     
 Born           1   2.8518298563118792E-002
 Born           2   1.3294937879338887E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5799338343581937     
 Born           1   2.8518298563120159E-002
 Born           2   1.3294937878771017E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8291801306917765     
 Born           1   3.0637198499066074E-002
 Born           2   1.5078068263189352E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7876053475335771     
 Born           1   2.8518298562951256E-002
 Born           2   1.3294937878390752E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5799338343617597     
 Born           1   2.8518298563122123E-002
 Born           2   1.3294937878258881E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4152524945659044     
 Born           1   2.8518298562955176E-002
 Born           2   1.3294937878382274E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7923286606662945     
 Born           1   3.0637198499072888E-002
 Born           2   1.5078068263216557E-004
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   197.78047374874862     
 Born           1   4.9065027692165473E-003
 Born           2   3.9881660808229840E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   227.02711889835004     
 Born           1   3.2639071163371593E-002
 Born           2   1.6246143724539010E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9173972526068757     
 Born           1   3.0341271248256866E-002
 Born           2   1.4321007937168965E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5277450114892930     
 Born           1   3.0341271248439581E-002
 Born           2   1.4321007937454546E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8399177967426503     
 Born           1   3.0341271248257144E-002
 Born           2   1.4321007937364162E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9225206919247664     
 Born           1   3.2639071163360997E-002
 Born           2   1.6246143724347632E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0583941292189705     
 Born           1   3.0341271248442631E-002
 Born           2   1.4321007937456517E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8399177967404130     
 Born           1   3.0341271248445222E-002
 Born           2   1.4321007937149338E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0540588468052476     
 Born           1   3.2639071163364251E-002
 Born           2   1.6246143724442079E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9173972526069605     
 Born           1   3.0341271248257994E-002
 Born           2   1.4321007937096095E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8399177967441922     
 Born           1   3.0341271248442929E-002
 Born           2   1.4321007937608031E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5277450114861404     
 Born           1   3.0341271248256991E-002
 Born           2   1.4321007937363880E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9225206919249023     
 Born           1   3.2639071163365396E-002
 Born           2   1.6246143724607201E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   378.68443834198308     
 Born           1   4.9065027692165473E-003
 Born           2   3.9881660808229840E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   227.02711889835004     
 Born           1   3.2639071163371593E-002
 Born           2   1.6246143724539010E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9173972526068757     
 Born           1   3.0341271248256866E-002
 Born           2   1.4321007937168965E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5277450114892930     
 Born           1   3.0341271248439581E-002
 Born           2   1.4321007937454546E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8399177967426503     
 Born           1   3.0341271248257144E-002
 Born           2   1.4321007937364162E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9225206919247664     
 Born           1   3.2639071163360997E-002
 Born           2   1.6246143724347632E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0583941292189705     
 Born           1   3.0341271248442631E-002
 Born           2   1.4321007937456517E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8399177967404130     
 Born           1   3.0341271248445222E-002
 Born           2   1.4321007937149338E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0540588468052476     
 Born           1   3.2639071163364251E-002
 Born           2   1.6246143724442079E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9173972526069605     
 Born           1   3.0341271248257994E-002
 Born           2   1.4321007937096095E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8399177967441922     
 Born           1   3.0341271248442929E-002
 Born           2   1.4321007937608031E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5277450114861404     
 Born           1   3.0341271248256991E-002
 Born           2   1.4321007937363880E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9225206919249023     
 Born           1   3.2639071163365396E-002
 Born           2   1.6246143724607201E-004
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   222.49431735311248     
 Born           1   4.7096563222022081E-003
 Born           2   3.4695933234343884E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   252.73581479048272     
 Born           1   3.4784735283972766E-002
 Born           2   1.7483780368661778E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0592921672045406     
 Born           1   3.2297944843863967E-002
 Born           2   1.5408489055027493E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6507252107635018     
 Born           1   3.2297944844066229E-002
 Born           2   1.5408489055633129E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1241346385721389     
 Born           1   3.2297944843865431E-002
 Born           2   1.5408489055835777E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0648425873924032     
 Born           1   3.4784735283966327E-002
 Born           2   1.7483780369368279E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3046384207495754     
 Born           1   3.2297944844062100E-002
 Born           2   1.5408489055345647E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1241346385697604     
 Born           1   3.2297944844070510E-002
 Born           2   1.5408489055511901E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2999051684007554     
 Born           1   3.4784735283965376E-002
 Born           2   1.7483780369517972E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0592921672046569     
 Born           1   3.2297944843868887E-002
 Born           2   1.5408489055254783E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1241346385738442     
 Born           1   3.2297944844070538E-002
 Born           2   1.5408489055023596E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6507252107600641     
 Born           1   3.2297944843866173E-002
 Born           2   1.5408489054961357E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0648425873925587     
 Born           1   3.4784735283971212E-002
 Born           2   1.7483780369724038E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   375.49041760944482     
 Born           1   4.7096563222022081E-003
 Born           2   3.4695933234343884E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   252.73581479048272     
 Born           1   3.4784735283972766E-002
 Born           2   1.7483780368661778E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0592921672045406     
 Born           1   3.2297944843863967E-002
 Born           2   1.5408489055027493E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6507252107635018     
 Born           1   3.2297944844066229E-002
 Born           2   1.5408489055633129E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1241346385721389     
 Born           1   3.2297944843865431E-002
 Born           2   1.5408489055835777E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0648425873924032     
 Born           1   3.4784735283966327E-002
 Born           2   1.7483780369368279E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3046384207495754     
 Born           1   3.2297944844062100E-002
 Born           2   1.5408489055345647E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1241346385697604     
 Born           1   3.2297944844070510E-002
 Born           2   1.5408489055511901E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2999051684007554     
 Born           1   3.4784735283965376E-002
 Born           2   1.7483780369517972E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0592921672046569     
 Born           1   3.2297944843868887E-002
 Born           2   1.5408489055254783E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1241346385738442     
 Born           1   3.2297944844070538E-002
 Born           2   1.5408489055023596E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6507252107600641     
 Born           1   3.2297944843866173E-002
 Born           2   1.5408489054961357E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0648425873925587     
 Born           1   3.4784735283971212E-002
 Born           2   1.7483780369724038E-004
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   248.93773198803595     
 Born           1   4.5362694316330833E-003
 Born           2   2.9606834425741030E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   279.03634401119103     
 Born           1   3.6967408412271321E-002
 Born           2   1.8730461857599236E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2062153932869641     
 Born           1   3.4290819878182513E-002
 Born           2   1.6504179330916859E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7780613793907643     
 Born           1   3.4290819878407382E-002
 Born           2   1.6504179331019433E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4184132700634464     
 Born           1   3.4290819878186787E-002
 Born           2   1.6504179330809946E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2121979576134381     
 Born           1   3.6967408412270426E-002
 Born           2   1.8730461857284145E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5595961805885183     
 Born           1   3.4290819878404065E-002
 Born           2   1.6504179330866834E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4184132700609400     
 Born           1   3.4290819878406084E-002
 Born           2   1.6504179331182952E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5544613601483404     
 Born           1   3.6967408412275159E-002
 Born           2   1.8730461856426270E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2062153932870361     
 Born           1   3.4290819878180716E-002
 Born           2   1.6504179330525612E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4184132700652272     
 Born           1   3.4290819878402184E-002
 Born           2   1.6504179331196833E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7780613793869970     
 Born           1   3.4290819878182076E-002
 Born           2   1.6504179330883114E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2121979576135762     
 Born           1   3.6967408412270621E-002
 Born           2   1.8730461857230517E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   373.09406725846048     
 Born           1   4.5362694316330833E-003
 Born           2   2.9606834425741030E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   279.03634401119103     
 Born           1   3.6967408412271321E-002
 Born           2   1.8730461857599236E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.2062153932869641     
 Born           1   3.4290819878182513E-002
 Born           2   1.6504179330916859E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7780613793907643     
 Born           1   3.4290819878407382E-002
 Born           2   1.6504179331019433E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.4184132700634464     
 Born           1   3.4290819878186787E-002
 Born           2   1.6504179330809946E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.2121979576134381     
 Born           1   3.6967408412270426E-002
 Born           2   1.8730461857284145E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5595961805885183     
 Born           1   3.4290819878404065E-002
 Born           2   1.6504179330866834E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.4184132700609400     
 Born           1   3.4290819878406084E-002
 Born           2   1.6504179331182952E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5544613601483404     
 Born           1   3.6967408412275159E-002
 Born           2   1.8730461856426270E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.2062153932870361     
 Born           1   3.4290819878180716E-002
 Born           2   1.6504179330525612E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.4184132700652272     
 Born           1   3.4290819878402184E-002
 Born           2   1.6504179331196833E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7780613793869970     
 Born           1   3.4290819878182076E-002
 Born           2   1.6504179330883114E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.2121979576135762     
 Born           1   3.6967408412270621E-002
 Born           2   1.8730461857230517E-004
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   276.04557478191964     
 Born           1   4.3952245879946275E-003
 Born           2   2.4898136611485892E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   304.06283072625450     
 Born           1   3.9001851205245595E-002
 Born           2   1.9883174152192501E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3452629024903096     
 Born           1   3.6150268311311649E-002
 Born           2   1.7517478638497374E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8985700577125160     
 Born           1   3.6150268311555690E-002
 Born           2   1.7517478638434572E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6969089609002079     
 Born           1   3.6150268311313155E-002
 Born           2   1.7517478638462596E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3516461047401629     
 Born           1   3.9001851205240752E-002
 Born           2   1.9883174153262020E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8008764351144535     
 Born           1   3.6150268311553151E-002
 Born           2   1.7517478638874603E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6969089608976935     
 Born           1   3.6150268311551992E-002
 Born           2   1.7517478638507755E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7953703685797828     
 Born           1   3.9001851205243902E-002
 Born           2   1.9883174152444195E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3452629024904392     
 Born           1   3.6150268311309804E-002
 Born           2   1.7517478639251613E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6969089609021903     
 Born           1   3.6150268311550944E-002
 Born           2   1.7517478638580080E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8985700577085125     
 Born           1   3.6150268311317145E-002
 Born           2   1.7517478638629755E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3516461047403201     
 Born           1   3.9001851205236283E-002
 Born           2   1.9883174153349892E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   371.07033604901989     
 Born           1   4.3952245879946275E-003
 Born           2   2.4898136611485892E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   304.06283072625450     
 Born           1   3.9001851205245595E-002
 Born           2   1.9883174152192501E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.3452629024903096     
 Born           1   3.6150268311311649E-002
 Born           2   1.7517478638497374E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8985700577125160     
 Born           1   3.6150268311555690E-002
 Born           2   1.7517478638434572E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.6969089609002079     
 Born           1   3.6150268311313155E-002
 Born           2   1.7517478638462596E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.3516461047401629     
 Born           1   3.9001851205240752E-002
 Born           2   1.9883174153262020E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8008764351144535     
 Born           1   3.6150268311553151E-002
 Born           2   1.7517478638874603E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.6969089608976935     
 Born           1   3.6150268311551992E-002
 Born           2   1.7517478638507755E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7953703685797828     
 Born           1   3.9001851205243902E-002
 Born           2   1.9883174152444195E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.3452629024904392     
 Born           1   3.6150268311309804E-002
 Born           2   1.7517478639251613E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.6969089609021903     
 Born           1   3.6150268311550944E-002
 Born           2   1.7517478638580080E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8985700577085125     
 Born           1   3.6150268311317145E-002
 Born           2   1.7517478638629755E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.3516461047403201     
 Born           1   3.9001851205236283E-002
 Born           2   1.9883174153349892E-004
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   301.95186545010444     
 Born           1   4.2949210982984815E-003
 Born           2   2.1050885003580817E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   325.14873563182522     
 Born           1   4.0627043440972926E-002
 Born           2   2.0798220314456191E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4577517208377229     
 Born           1   3.7636893465259467E-002
 Born           2   1.8321976809143744E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9960598489540744     
 Born           1   3.7636893465508366E-002
 Born           2   1.8321976808750864E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9222049578344684     
 Born           1   3.7636893465260050E-002
 Born           2   1.8321976809168079E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4644532551349743     
 Born           1   4.0627043440968645E-002
 Born           2   2.0798220314967105E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9960636265504190     
 Born           1   3.7636893465508005E-002
 Born           2   1.8321976809027436E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9222049578318714     
 Born           1   3.7636893465512314E-002
 Born           2   1.8321976808638208E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9902633210026259     
 Born           1   4.0627043440982072E-002
 Born           2   2.0798220314425703E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4577517208378339     
 Born           1   3.7636893465259426E-002
 Born           2   1.8321976809297343E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9222049578365334     
 Born           1   3.7636893465509233E-002
 Born           2   1.8321976809776430E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9960598489498698     
 Born           1   3.7636893465260210E-002
 Born           2   1.8321976809867126E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4644532551351199     
 Born           1   4.0627043440972135E-002
 Born           2   2.0798220314875081E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   369.70852904861630     
 Born           1   4.2949210982984815E-003
 Born           2   2.1050885003580817E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   325.14873563182522     
 Born           1   4.0627043440972926E-002
 Born           2   2.0798220314456191E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.4577517208377229     
 Born           1   3.7636893465259467E-002
 Born           2   1.8321976809143744E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9960598489540744     
 Born           1   3.7636893465508366E-002
 Born           2   1.8321976808750864E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.9222049578344684     
 Born           1   3.7636893465260050E-002
 Born           2   1.8321976809168079E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.4644532551349743     
 Born           1   4.0627043440968645E-002
 Born           2   2.0798220314967105E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.9960636265504190     
 Born           1   3.7636893465508005E-002
 Born           2   1.8321976809027436E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.9222049578318714     
 Born           1   3.7636893465512314E-002
 Born           2   1.8321976808638208E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.9902633210026259     
 Born           1   4.0627043440982072E-002
 Born           2   2.0798220314425703E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.4577517208378339     
 Born           1   3.7636893465259426E-002
 Born           2   1.8321976809297343E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.9222049578365334     
 Born           1   3.7636893465509233E-002
 Born           2   1.8321976809776430E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9960598489498698     
 Born           1   3.7636893465260210E-002
 Born           2   1.8321976809867126E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.4644532551351199     
 Born           1   4.0627043440972135E-002
 Born           2   2.0798220314875081E-004
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   323.97871271526589     
 Born           1   4.2420130637505389E-003
 Born           2   1.8784933758930523E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   339.30251221706817     
 Born           1   4.1558494275750896E-002
 Born           2   2.1319953648343975E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5229694509483371     
 Born           1   3.8489519619598338E-002
 Born           2   1.8780730445790714E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0525809109840010     
 Born           1   3.8489519619861176E-002
 Born           2   1.8780730444867017E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0528217727373219     
 Born           1   3.8489519619598456E-002
 Born           2   1.8780730445261751E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5298523238984436     
 Born           1   4.1558494275746150E-002
 Born           2   2.1319953648730355E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1092232449510719     
 Born           1   3.8489519619856735E-002
 Born           2   1.8780730446012732E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0528217727347151     
 Born           1   3.8489519619862606E-002
 Born           2   1.8780730444685196E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1032557369540577     
 Born           1   4.1558494275745123E-002
 Born           2   2.1319953648570787E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5229694509484375     
 Born           1   3.8489519619612347E-002
 Born           2   1.8780730444786596E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0528217727394207     
 Born           1   3.8489519619855882E-002
 Born           2   1.8780730444279613E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0525809109796787     
 Born           1   3.8489519619606380E-002
 Born           2   1.8780730445416060E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5298523238986066     
 Born           1   4.1558494275743159E-002
 Born           2   2.1319953649391222E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   369.18328252030580     
 Born           1   4.2420130637505389E-003
 Born           2   1.8784933758930523E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   339.30251221706817     
 Born           1   4.1558494275750896E-002
 Born           2   2.1319953648343975E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.5229694509483371     
 Born           1   3.8489519619598338E-002
 Born           2   1.8780730445790714E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.0525809109840010     
 Born           1   3.8489519619861176E-002
 Born           2   1.8780730444867017E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.0528217727373219     
 Born           1   3.8489519619598456E-002
 Born           2   1.8780730445261751E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.5298523238984436     
 Born           1   4.1558494275746150E-002
 Born           2   2.1319953648730355E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.1092232449510719     
 Born           1   3.8489519619856735E-002
 Born           2   1.8780730446012732E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.0528217727347151     
 Born           1   3.8489519619862606E-002
 Born           2   1.8780730444685196E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.1032557369540577     
 Born           1   4.1558494275745123E-002
 Born           2   2.1319953648570787E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.5229694509484375     
 Born           1   3.8489519619612347E-002
 Born           2   1.8780730444786596E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.0528217727394207     
 Born           1   3.8489519619855882E-002
 Born           2   1.8780730444279613E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.0525809109796787     
 Born           1   3.8489519619606380E-002
 Born           2   1.8780730445416060E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.5298523238986066     
 Born           1   4.1558494275743159E-002
 Born           2   2.1319953649391222E-004
 end RHOVAL
10.11.2023 12:23:55:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:23:55:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.88527726
          p =  0.94593999
          d =  9.98779994
          ns   9.98779994
          -------------------
          TOT 11.81535176
   ==========================
      2   s =  0.71288090
          p =  0.70717714
          d =  9.55110992
          ns   9.55110992
          -------------------
          TOT 10.96653314
   ==========================
      3   s =  0.71288665
          p =  0.70715816
          d =  9.55111750
          ns   9.55111750
          -------------------
          TOT 10.96652730
   ==========================
      4   s =  0.71288665
          p =  0.70715816
          d =  9.55111750
          ns   9.55111750
          -------------------
          TOT 10.96652730
   ==========================
      5   s =  0.71288665
          p =  0.70715816
          d =  9.55111750
          ns   9.55111750
          -------------------
          TOT 10.96652730
   ==========================
      6   s =  0.71288090
          p =  0.70717714
          d =  9.55110992
          ns   9.55110992
          -------------------
          TOT 10.96653314
   ==========================
      7   s =  0.71288665
          p =  0.70715816
          d =  9.55111750
          ns   9.55111750
          -------------------
          TOT 10.96652730
   ==========================
      8   s =  0.71288665
          p =  0.70715816
          d =  9.55111750
          ns   9.55111750
          -------------------
          TOT 10.96652730
   ==========================
      9   s =  0.71288090
          p =  0.70717714
          d =  9.55110992
          ns   9.55110992
          -------------------
          TOT 10.96653314
   ==========================
     10   s =  0.71288665
          p =  0.70715816
          d =  9.55111750
          ns   9.55111750
          -------------------
          TOT 10.96652730
   ==========================
     11   s =  0.71288665
          p =  0.70715816
          d =  9.55111750
          ns   9.55111750
          -------------------
          TOT 10.96652730
   ==========================
     12   s =  0.71288665
          p =  0.70715816
          d =  9.55111750
          ns   9.55111750
          -------------------
          TOT 10.96652730
   ==========================
     13   s =  0.71288090
          p =  0.70717714
          d =  9.55110992
          ns   9.55110992
          -------------------
          TOT 10.96653314

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

10.11.2023 12:23:55:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:23:55:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   30.000000         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 12:23:55:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:55:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.815352
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.184648

  Atom    2 charge in wigner seitz cell =   28.966533
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.033467

  Atom    3 charge in wigner seitz cell =   28.966527
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.033473

  Atom    4 charge in wigner seitz cell =   28.966527
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.033473

  Atom    5 charge in wigner seitz cell =   28.966527
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.033473

  Atom    6 charge in wigner seitz cell =   28.966533
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.033467

  Atom    7 charge in wigner seitz cell =   28.966527
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.033473

  Atom    8 charge in wigner seitz cell =   28.966527
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.033473

  Atom    9 charge in wigner seitz cell =   28.966533
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.033467

  Atom   10 charge in wigner seitz cell =   28.966527
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.033473

  Atom   11 charge in wigner seitz cell =   28.966527
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.033473

  Atom   12 charge in wigner seitz cell =   28.966527
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.033473

  Atom   13 charge in wigner seitz cell =   28.966533
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.033467

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:23:55:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:55:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:55:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:55:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:23:55:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:55:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:55:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:55:  >>>>>>>>>>>>>>>>>>>>> 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 12:23:56:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:56:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:56:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:56:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:56:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:56:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  1.6067D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  5.1376D-02
      rms-error for atom  2 :v+ + v- =  1.4820D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  4.8707D-02
      rms-error for atom  3 :v+ + v- =  1.4825D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  4.8718D-02
      rms-error for atom  4 :v+ + v- =  1.4825D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  4.8718D-02
      rms-error for atom  5 :v+ + v- =  1.4825D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  4.8718D-02
      rms-error for atom  6 :v+ + v- =  1.4820D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  4.8707D-02
      rms-error for atom  7 :v+ + v- =  1.4825D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  4.8718D-02
      rms-error for atom  8 :v+ + v- =  1.4825D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  4.8718D-02
      rms-error for atom  9 :v+ + v- =  1.4820D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  4.8707D-02
      rms-error for atom 10 :v+ + v- =  1.4825D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  4.8718D-02
      rms-error for atom 11 :v+ + v- =  1.4825D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  4.8718D-02
      rms-error for atom 12 :v+ + v- =  1.4825D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  4.8718D-02
      rms-error for atom 13 :v+ + v- =  1.4820D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  4.8707D-02
      ITERATION   4 average rms-error : v+ + v- =  5.1150D-02
10.11.2023 12:23:56:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:56:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   1.2586184774755183E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   1.1347261144451861E-015
 cutting pot. ispin           1 iatom           1 ilm           4 rms   1.5432998640379564E-015
 cutting pot. ispin           1 iatom           1 ilm           5 rms   9.1585045017336998E-017
 cutting pot. ispin           1 iatom           1 ilm           6 rms   4.7820589493214434E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   5.2189317879562582E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   2.0051408802915444E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   1.0670270580716845E-014
 cutting pot. ispin           1 iatom           1 ilm          10 rms   8.9757454295401573E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.5639806142991261E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.3248042336338598E-016
 cutting pot. ispin           1 iatom           1 ilm          13 rms   1.2069545390794696E-016
 cutting pot. ispin           1 iatom           1 ilm          14 rms   9.0635987425356070E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   1.0700522968733303E-016
 cutting pot. ispin           1 iatom           1 ilm          16 rms   1.4840652538304683E-016
 cutting pot. ispin           1 iatom           1 ilm          17 rms   2.1658795532931588E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   4.7767387422328989E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   3.4973424842630382E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   1.7919166553510760E-017
 cutting pot. ispin           1 iatom           1 ilm          22 rms   1.2936257956523241E-017
 cutting pot. ispin           1 iatom           1 ilm          23 rms   6.9727114610634991E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   1.9333922740470954E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   1.1002599560899008E-016
 cutting pot. ispin           1 iatom           2 ilm           6 rms   5.7892086669758369E-017
 cutting pot. ispin           1 iatom           2 ilm           8 rms   3.8912608898491626E-017
 cutting pot. ispin           1 iatom           2 ilm           9 rms   5.7704818823747723E-017
 cutting pot. ispin           1 iatom           2 ilm          10 rms   7.4001891723516396E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   1.3401082379363496E-017
 cutting pot. ispin           1 iatom           2 ilm          12 rms   5.8698832023831697E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   1.6475113521753260E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   5.8698832023891089E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   2.0322354310243901E-017
 cutting pot. ispin           1 iatom           2 ilm          16 rms   7.4001891723315667E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   2.1227892947656401E-015
 cutting pot. ispin           1 iatom           2 ilm          18 rms   7.7275531226604631E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   3.3943405637143817E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   1.2635618635392493E-017
 cutting pot. ispin           1 iatom           2 ilm          22 rms   1.0939890909789672E-017
 cutting pot. ispin           1 iatom           2 ilm          23 rms   4.9079601884036708E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.6483526909459760E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   4.2409101803330140E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   6.3626582823209819E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   3.2671501136988135E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   5.3160008694667460E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   9.2355413820705175E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   5.4040280339661138E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   2.2990973328266799E-017
 cutting pot. ispin           1 iatom           3 ilm          12 rms   2.6300791302282157E-017
 cutting pot. ispin           1 iatom           3 ilm          13 rms   7.7795428434019730E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   6.8399481194388414E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   5.3409193929474289E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   6.5187052941654731E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   5.8669813094437491E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   2.6441205053101959E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   2.4799523864994873E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   3.8023087404780061E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   1.1988850734096109E-004
 cutting pot. ispin           1 iatom           3 ilm          23 rms   2.8343968192073610E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   3.1750064360648220E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   9.3568560819202747E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   1.7015383561075314E-016
 cutting pot. ispin           1 iatom           4 ilm           7 rms   5.3160008694599784E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   2.6274532682070387E-016
 cutting pot. ispin           1 iatom           4 ilm           9 rms   9.2355413820690289E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   6.5187052941649765E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   1.1457036374918719E-017
 cutting pot. ispin           1 iatom           4 ilm          12 rms   6.8399481194406943E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   7.7795428433987800E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   6.2549360467788642E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   5.3409193929349823E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   8.5435715536910524E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   9.0883432452513999E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   3.1750064360740995E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   1.6652974939954346E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   1.1988850735268589E-004
 cutting pot. ispin           1 iatom           4 ilm          22 rms   1.1367322812855293E-017
 cutting pot. ispin           1 iatom           4 ilm          23 rms   2.8343968192066254E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   3.0450157355238801E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   3.7064812550860319E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   3.2439708318456978E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.6934839729067102E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   5.3160008694692841E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   9.2355413820699667E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   9.4889124577576100E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   1.4900730571818887E-017
 cutting pot. ispin           1 iatom           5 ilm          12 rms   1.2093199493905540E-016
 cutting pot. ispin           1 iatom           5 ilm          13 rms   7.7795428434023460E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   6.8399481194391656E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   5.3409193929475189E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   6.5187052941645049E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   6.6110612888104522E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   2.2918140801629883E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   3.3288241134441316E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   8.1307099489647816E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   1.1988850734096694E-004
 cutting pot. ispin           1 iatom           5 ilm          23 rms   2.8343968192072932E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   3.1750064360647846E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   9.6082407805140742E-016
 cutting pot. ispin           1 iatom           6 ilm           6 rms   3.7202184108767149E-017
 cutting pot. ispin           1 iatom           6 ilm           8 rms   3.9981085876017145E-016
 cutting pot. ispin           1 iatom           6 ilm           9 rms   3.4190198118243482E-017
 cutting pot. ispin           1 iatom           6 ilm          10 rms   7.4001891723515496E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   5.6799636973935049E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   5.8698832023834364E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   1.0653819428970897E-016
 cutting pot. ispin           1 iatom           6 ilm          14 rms   5.8698832023900609E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   1.1384753718544688E-016
 cutting pot. ispin           1 iatom           6 ilm          16 rms   7.4001891723316697E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   2.1153202905231708E-015
 cutting pot. ispin           1 iatom           6 ilm          18 rms   1.5016960237957474E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   3.3943405637143281E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   2.7402539658911252E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   1.5182231886048043E-017
 cutting pot. ispin           1 iatom           6 ilm          23 rms   6.3786767818041933E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   3.8913442724697867E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   8.2850423911642232E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   6.4865232887412083E-017
 cutting pot. ispin           1 iatom           7 ilm           7 rms   5.3160008694612187E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   2.6982922246783033E-016
 cutting pot. ispin           1 iatom           7 ilm           9 rms   9.2355413820677864E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   6.5187052941641352E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   3.7723551829161298E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   6.8399481194408363E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   7.7795428433990739E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   6.2857914970918599E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   5.3409193929351405E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   7.7192575705267702E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   6.7165811393297596E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   3.1750064360740404E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   8.2371425383563115E-018
 cutting pot. ispin           1 iatom           7 ilm          20 rms   1.1988850735269119E-004
 cutting pot. ispin           1 iatom           7 ilm          22 rms   1.1520802972528515E-017
 cutting pot. ispin           1 iatom           7 ilm          23 rms   2.8343968192065901E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   3.1644627220705522E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   1.2120801711159788E-015
 cutting pot. ispin           1 iatom           8 ilm           5 rms   2.2761050874817450E-016
 cutting pot. ispin           1 iatom           8 ilm           7 rms   5.3160008694595946E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   2.8905628361647004E-016
 cutting pot. ispin           1 iatom           8 ilm           9 rms   9.2355413820671510E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   6.5187052941642534E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   2.8521800942942698E-017
 cutting pot. ispin           1 iatom           8 ilm          12 rms   6.8399481194405783E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   7.7795428433988830E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   7.9652064565902276E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   5.3409193929336346E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   1.0311220393163602E-016
 cutting pot. ispin           1 iatom           8 ilm          17 rms   2.3720683118117809E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   3.1750064360740811E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   2.6915302874013259E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   1.1988850735268284E-004
 cutting pot. ispin           1 iatom           8 ilm          22 rms   1.2565759638906507E-017
 cutting pot. ispin           1 iatom           8 ilm          23 rms   2.8343968192061380E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   2.7152663669250604E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   4.1616839592216145E-016
 cutting pot. ispin           1 iatom           9 ilm           6 rms   2.4044379684245103E-016
 cutting pot. ispin           1 iatom           9 ilm           8 rms   3.3052427209964727E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   2.8244629665140818E-016
 cutting pot. ispin           1 iatom           9 ilm          10 rms   7.4001891723517697E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   2.6128044646633751E-017
 cutting pot. ispin           1 iatom           9 ilm          12 rms   5.8698832023837313E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   4.7177667487625470E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   5.8698832023884649E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   1.5355892096640408E-017
 cutting pot. ispin           1 iatom           9 ilm          16 rms   7.4001891723311005E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   2.1177922984302477E-015
 cutting pot. ispin           1 iatom           9 ilm          18 rms   2.2980338635553009E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   3.3943405637142717E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   1.8235419888810832E-017
 cutting pot. ispin           1 iatom           9 ilm          22 rms   5.6977682295703271E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   8.4558321730697539E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   2.1680651446283115E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   5.8936208797144122E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   9.0897948431202395E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   1.1625609441369568E-016
 cutting pot. ispin           1 iatom          10 ilm           7 rms   5.3160008694690271E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   9.2355413820668431E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   5.5485873718675782E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   3.6208999303642178E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   4.2450981996819722E-017
 cutting pot. ispin           1 iatom          10 ilm          13 rms   7.7795428434029716E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   6.8399481194384977E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   5.3409193929457321E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   6.5187052941643303E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   2.9649566981066292E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   1.9206775167185658E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.6291991930295961E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   6.3219504031284511E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   1.1988850734096626E-004
 cutting pot. ispin           1 iatom          10 ilm          23 rms   2.8343968192065728E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   3.1750064360648833E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   1.0202684925393004E-015
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.0992957148009660E-016
 cutting pot. ispin           1 iatom          11 ilm           7 rms   5.3160008694623560E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   3.4624360412748653E-016
 cutting pot. ispin           1 iatom          11 ilm           9 rms   9.2355413820671673E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   6.5187052941645699E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   1.8343988618357286E-017
 cutting pot. ispin           1 iatom          11 ilm          12 rms   6.8399481194406585E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   7.7795428433999716E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   7.4739031733761539E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   5.3409193929340835E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   9.7350033187041939E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   2.2280582090949860E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   3.1750064360740480E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   1.6247036283416006E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   1.1988850735268738E-004
 cutting pot. ispin           1 iatom          11 ilm          22 rms   1.2123026019118176E-017
 cutting pot. ispin           1 iatom          11 ilm          23 rms   2.8343968192060773E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   3.4562399063124791E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   3.3919327208679288E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   2.4345875640215060E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   1.7372229076048940E-016
 cutting pot. ispin           1 iatom          12 ilm           7 rms   5.3160008694711804E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   9.2355413820671315E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   7.4882664969527360E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   4.7680759756383446E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   1.2869272920365323E-016
 cutting pot. ispin           1 iatom          12 ilm          13 rms   7.7795428434034410E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   6.8399481194388588E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   5.3409193929463382E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   6.5187052941637546E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   2.8706687340539444E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   1.5674847693424065E-017
 cutting pot. ispin           1 iatom          12 ilm          19 rms   3.0918750307030601E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   6.4876733588970627E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   1.1988850734097124E-004
 cutting pot. ispin           1 iatom          12 ilm          23 rms   2.8343968192066639E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   3.1750064360648047E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   1.2193707523962748E-015
 cutting pot. ispin           1 iatom          13 ilm           6 rms   1.2136714216495624E-016
 cutting pot. ispin           1 iatom          13 ilm           8 rms   4.3387443856471849E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms   3.1282895509899469E-016
 cutting pot. ispin           1 iatom          13 ilm          10 rms   7.4001891723517968E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   1.7426906992101406E-017
 cutting pot. ispin           1 iatom          13 ilm          12 rms   5.8698832023835437E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   1.3033615484561890E-016
 cutting pot. ispin           1 iatom          13 ilm          14 rms   5.8698832023891133E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   1.0706039434128835E-016
 cutting pot. ispin           1 iatom          13 ilm          16 rms   7.4001891723312599E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   2.1108993439374235E-015
 cutting pot. ispin           1 iatom          13 ilm          18 rms   1.0173746346938958E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   3.3943405637143329E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   7.6831263072847958E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   1.6387822457209122E-017
 cutting pot. ispin           1 iatom          13 ilm          23 rms   9.5367900062412868E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   4.2195114506260032E-017
10.11.2023 12:23:56:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:56:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:56:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:56:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1584.17404430 p =  -472.57341299

       valence  contribution :  s =    -0.42201255 p =    -0.28122681
                                d =    -5.47871264
                                ns      0.00147003
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -2062.92793926
                                   band energy per atom :   -6.1804819690

     coulomb  contribution :   0   1544.95115267  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00002692
     --------------------------------------------------------------------
     tot. coulomb contribution :   1544.95117959

     ex.-cor. contribution :   0   -137.96447184  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00195477
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -137.96251707

     eff. pot. contribution     :  -2935.73657677
     total double counting contribution                 :  -1528.74791425

   Total contribution of atom  1 = -3591.67585351
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.90352209 p =  -429.50623591

       valence  contribution :  s =    -0.28445911 p =    -0.19856745
                                d =    -1.88439906
                                ns      0.00168531
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.77549831
                                   band energy per atom :   -2.3657403045

     coulomb  contribution :   0   1424.02465688  1     -0.00033171
                               2      0.00000405  3      0.00000898
                               4      0.00006595
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.02440415

     ex.-cor. contribution :   0   -130.13657241  1     -0.00010841
                               2     -0.00000900  3      0.00000038
                               4      0.00227892
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.13441052

     eff. pot. contribution     :  -2702.59227466
     total double counting contribution                 :  -1408.70228103

   Total contribution of atom  2 = -3309.47777934
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.90351352 p =  -429.50621779

       valence  contribution :  s =    -0.28445134 p =    -0.19855129
                                d =    -1.88437525
                                ns      0.00168553
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.77542367
                                   band energy per atom :   -2.3656923520

     coulomb  contribution :   0   1424.02560225  1     -0.00033180
                               2      0.00000486  3      0.00000894
                               4      0.00006599
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.02535025

     ex.-cor. contribution :   0   -130.13660698  1     -0.00010853
                               2     -0.00000927  3      0.00000039
                               4      0.00227902
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.13444537

     eff. pot. contribution     :  -2702.59322654
     total double counting contribution                 :  -1408.70232166

   Total contribution of atom  3 = -3309.47774532
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.90351352 p =  -429.50621779

       valence  contribution :  s =    -0.28445134 p =    -0.19855129
                                d =    -1.88437525
                                ns      0.00168553
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.77542367
                                   band energy per atom :   -2.3656923520

     coulomb  contribution :   0   1424.02560225  1     -0.00033180
                               2      0.00000486  3      0.00000894
                               4      0.00006599
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.02535025

     ex.-cor. contribution :   0   -130.13660698  1     -0.00010853
                               2     -0.00000927  3      0.00000039
                               4      0.00227902
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.13444537

     eff. pot. contribution     :  -2702.59322654
     total double counting contribution                 :  -1408.70232166

   Total contribution of atom  4 = -3309.47774532
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.90351352 p =  -429.50621779

       valence  contribution :  s =    -0.28445134 p =    -0.19855129
                                d =    -1.88437525
                                ns      0.00168553
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.77542367
                                   band energy per atom :   -2.3656923520

     coulomb  contribution :   0   1424.02560225  1     -0.00033180
                               2      0.00000486  3      0.00000894
                               4      0.00006599
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.02535025

     ex.-cor. contribution :   0   -130.13660698  1     -0.00010853
                               2     -0.00000927  3      0.00000039
                               4      0.00227902
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.13444537

     eff. pot. contribution     :  -2702.59322654
     total double counting contribution                 :  -1408.70232166

   Total contribution of atom  5 = -3309.47774532
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.90352209 p =  -429.50623591

       valence  contribution :  s =    -0.28445911 p =    -0.19856745
                                d =    -1.88439906
                                ns      0.00168531
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.77549831
                                   band energy per atom :   -2.3657403045

     coulomb  contribution :   0   1424.02465688  1     -0.00033171
                               2      0.00000405  3      0.00000898
                               4      0.00006595
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.02440415

     ex.-cor. contribution :   0   -130.13657241  1     -0.00010841
                               2     -0.00000900  3      0.00000038
                               4      0.00227892
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.13441052

     eff. pot. contribution     :  -2702.59227466
     total double counting contribution                 :  -1408.70228103

   Total contribution of atom  6 = -3309.47777934
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.90351352 p =  -429.50621779

       valence  contribution :  s =    -0.28445134 p =    -0.19855129
                                d =    -1.88437525
                                ns      0.00168553
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.77542367
                                   band energy per atom :   -2.3656923520

     coulomb  contribution :   0   1424.02560225  1     -0.00033180
                               2      0.00000486  3      0.00000894
                               4      0.00006599
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.02535025

     ex.-cor. contribution :   0   -130.13660698  1     -0.00010853
                               2     -0.00000927  3      0.00000039
                               4      0.00227902
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.13444537

     eff. pot. contribution     :  -2702.59322654
     total double counting contribution                 :  -1408.70232166

   Total contribution of atom  7 = -3309.47774532
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.90351352 p =  -429.50621779

       valence  contribution :  s =    -0.28445134 p =    -0.19855129
                                d =    -1.88437525
                                ns      0.00168553
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.77542367
                                   band energy per atom :   -2.3656923520

     coulomb  contribution :   0   1424.02560225  1     -0.00033180
                               2      0.00000486  3      0.00000894
                               4      0.00006599
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.02535025

     ex.-cor. contribution :   0   -130.13660698  1     -0.00010853
                               2     -0.00000927  3      0.00000039
                               4      0.00227902
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.13444537

     eff. pot. contribution     :  -2702.59322654
     total double counting contribution                 :  -1408.70232166

   Total contribution of atom  8 = -3309.47774532
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.90352209 p =  -429.50623591

       valence  contribution :  s =    -0.28445911 p =    -0.19856745
                                d =    -1.88439906
                                ns      0.00168531
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.77549831
                                   band energy per atom :   -2.3657403045

     coulomb  contribution :   0   1424.02465688  1     -0.00033171
                               2      0.00000405  3      0.00000898
                               4      0.00006595
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.02440415

     ex.-cor. contribution :   0   -130.13657241  1     -0.00010841
                               2     -0.00000900  3      0.00000038
                               4      0.00227892
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.13441052

     eff. pot. contribution     :  -2702.59227466
     total double counting contribution                 :  -1408.70228103

   Total contribution of atom  9 = -3309.47777934
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.90351352 p =  -429.50621779

       valence  contribution :  s =    -0.28445134 p =    -0.19855129
                                d =    -1.88437525
                                ns      0.00168553
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.77542367
                                   band energy per atom :   -2.3656923520

     coulomb  contribution :   0   1424.02560225  1     -0.00033180
                               2      0.00000486  3      0.00000894
                               4      0.00006599
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.02535025

     ex.-cor. contribution :   0   -130.13660698  1     -0.00010853
                               2     -0.00000927  3      0.00000039
                               4      0.00227902
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.13444537

     eff. pot. contribution     :  -2702.59322654
     total double counting contribution                 :  -1408.70232166

   Total contribution of atom 10 = -3309.47774532
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.90351352 p =  -429.50621779

       valence  contribution :  s =    -0.28445134 p =    -0.19855129
                                d =    -1.88437525
                                ns      0.00168553
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.77542367
                                   band energy per atom :   -2.3656923520

     coulomb  contribution :   0   1424.02560225  1     -0.00033180
                               2      0.00000486  3      0.00000894
                               4      0.00006599
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.02535025

     ex.-cor. contribution :   0   -130.13660698  1     -0.00010853
                               2     -0.00000927  3      0.00000039
                               4      0.00227902
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.13444537

     eff. pot. contribution     :  -2702.59322654
     total double counting contribution                 :  -1408.70232166

   Total contribution of atom 11 = -3309.47774532
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.90351352 p =  -429.50621779

       valence  contribution :  s =    -0.28445134 p =    -0.19855129
                                d =    -1.88437525
                                ns      0.00168553
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.77542367
                                   band energy per atom :   -2.3656923520

     coulomb  contribution :   0   1424.02560225  1     -0.00033180
                               2      0.00000486  3      0.00000894
                               4      0.00006599
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.02535025

     ex.-cor. contribution :   0   -130.13660698  1     -0.00010853
                               2     -0.00000927  3      0.00000039
                               4      0.00227902
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.13444537

     eff. pot. contribution     :  -2702.59322654
     total double counting contribution                 :  -1408.70232166

   Total contribution of atom 12 = -3309.47774532
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.90352209 p =  -429.50623591

       valence  contribution :  s =    -0.28445911 p =    -0.19856745
                                d =    -1.88439906
                                ns      0.00168531
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.77549831
                                   band energy per atom :   -2.3657403045

     coulomb  contribution :   0   1424.02465688  1     -0.00033171
                               2      0.00000405  3      0.00000898
                               4      0.00006595
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.02440415

     ex.-cor. contribution :   0   -130.13657241  1     -0.00010841
                               2     -0.00000900  3      0.00000038
                               4      0.00227892
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.13441052

     eff. pot. contribution     :  -2702.59227466
     total double counting contribution                 :  -1408.70228103

   Total contribution of atom 13 = -3309.47777934
                                   sum of band energies :  -34.5689820032
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43305.40893346
                                eV  :  -589204.73286686
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:23:56:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            5
10.11.2023 12:23:56:  >>>>>>>>>>>>>>>>>>>>>  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   1192.2126072653468     
 Born           1   2.5004125538071392E-002
 Born           2   3.8525525821400664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   132.14279729823267     
 Born           1   4.4313930451320496E-002
 Born           2   1.4424159441078500E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4391848757011534     
 Born           1   4.2569856158344271E-002
 Born           2   1.3055947474623425E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4380489655355921     
 Born           1   4.2569856158511207E-002
 Born           2   1.3055947473111781E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.875226465237835     
 Born           1   4.2569856158335598E-002
 Born           2   1.3055947474380932E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4390632419624305     
 Born           1   4.4313930451323730E-002
 Born           2   1.4424159440356576E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.873671548826593     
 Born           1   4.2569856158512803E-002
 Born           2   1.3055947473152537E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.875226465234853     
 Born           1   4.2569856158493041E-002
 Born           2   1.3055947475154554E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.873968266583406     
 Born           1   4.4313930451308187E-002
 Born           2   1.4424159439189449E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4391848757014216     
 Born           1   4.2569856158362222E-002
 Born           2   1.3055947474571418E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.875226465236754     
 Born           1   4.2569856158499821E-002
 Born           2   1.3055947474480782E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4380489655346027     
 Born           1   4.2569856158358697E-002
 Born           2   1.3055947474393783E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4390632419625522     
 Born           1   4.4313930451329399E-002
 Born           2   1.4424159440493871E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1242.8721354065499     
 Born           1   2.5004125538071392E-002
 Born           2   3.8525525821400664E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   132.14279729823267     
 Born           1   4.4313930451320496E-002
 Born           2   1.4424159441078500E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4391848757011534     
 Born           1   4.2569856158344271E-002
 Born           2   1.3055947474623425E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4380489655355921     
 Born           1   4.2569856158511207E-002
 Born           2   1.3055947473111781E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.875226465237835     
 Born           1   4.2569856158335598E-002
 Born           2   1.3055947474380932E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4390632419624305     
 Born           1   4.4313930451323730E-002
 Born           2   1.4424159440356576E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.873671548826593     
 Born           1   4.2569856158512803E-002
 Born           2   1.3055947473152537E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.875226465234853     
 Born           1   4.2569856158493041E-002
 Born           2   1.3055947475154554E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.873968266583406     
 Born           1   4.4313930451308187E-002
 Born           2   1.4424159439189449E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4391848757014216     
 Born           1   4.2569856158362222E-002
 Born           2   1.3055947474571418E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.875226465236754     
 Born           1   4.2569856158499821E-002
 Born           2   1.3055947474480782E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4380489655346027     
 Born           1   4.2569856158358697E-002
 Born           2   1.3055947474393783E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4390632419625522     
 Born           1   4.4313930451329399E-002
 Born           2   1.4424159440493871E-004
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   111.47759951165389     
 Born           1   2.4259706202576524E-002
 Born           2   3.7174802659491193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   124.95464014279567     
 Born           1   4.3916905646634974E-002
 Born           2   1.4273356178163971E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4257118806173210     
 Born           1   4.2191716314310755E-002
 Born           2   1.2919643126899126E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4245788105204165     
 Born           1   4.2191716314427793E-002
 Born           2   1.2919643129095029E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.848290325740464     
 Born           1   4.2191716314303240E-002
 Born           2   1.2919643127222159E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4255903887076329     
 Born           1   4.3916905646629548E-002
 Born           2   1.4273356176982589E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.846739323073550     
 Born           1   4.2191716314435898E-002
 Born           2   1.2919643127397409E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.848290325737503     
 Born           1   4.2191716314431083E-002
 Born           2   1.2919643129376203E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.847035111091085     
 Born           1   4.3916905646645320E-002
 Born           2   1.4273356177434203E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4257118806175892     
 Born           1   4.2191716314297370E-002
 Born           2   1.2919643128905193E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.848290325739406     
 Born           1   4.2191716314435947E-002
 Born           2   1.2919643127590565E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4245788105194324     
 Born           1   4.2191716314314516E-002
 Born           2   1.2919643125666483E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4255903887077483     
 Born           1   4.3916905646643571E-002
 Born           2   1.4273356176026160E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1220.2959564531241     
 Born           1   2.4259706202576524E-002
 Born           2   3.7174802659491193E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   124.95464014279567     
 Born           1   4.3916905646634974E-002
 Born           2   1.4273356178163971E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4257118806173210     
 Born           1   4.2191716314310755E-002
 Born           2   1.2919643126899126E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4245788105204165     
 Born           1   4.2191716314427793E-002
 Born           2   1.2919643129095029E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.848290325740464     
 Born           1   4.2191716314303240E-002
 Born           2   1.2919643127222159E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4255903887076329     
 Born           1   4.3916905646629548E-002
 Born           2   1.4273356176982589E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.846739323073550     
 Born           1   4.2191716314435898E-002
 Born           2   1.2919643127397409E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.848290325737503     
 Born           1   4.2191716314431083E-002
 Born           2   1.2919643129376203E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.847035111091085     
 Born           1   4.3916905646645320E-002
 Born           2   1.4273356177434203E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4257118806175892     
 Born           1   4.2191716314297370E-002
 Born           2   1.2919643128905193E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.848290325739406     
 Born           1   4.2191716314435947E-002
 Born           2   1.2919643127590565E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4245788105194324     
 Born           1   4.2191716314314516E-002
 Born           2   1.2919643125666483E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4255903887077483     
 Born           1   4.3916905646643571E-002
 Born           2   1.4273356176026160E-004
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   85.002516702654873     
 Born           1   2.2910393111930223E-002
 Born           2   3.4735244019023519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   111.45498530341443     
 Born           1   4.3094808618114142E-002
 Born           2   1.3961839101918984E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3987071992558295     
 Born           1   4.1409539256422538E-002
 Born           2   1.2638681410757631E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3975798279316543     
 Born           1   4.1409539256541936E-002
 Born           2   1.2638681410903545E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.794299692598656     
 Born           1   4.1409539256420942E-002
 Born           2   1.2638681409641496E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3985859834993422     
 Born           1   4.3094808618106287E-002
 Born           2   1.3961839102358481E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.792756441603517     
 Born           1   4.1409539256538640E-002
 Born           2   1.2638681411335250E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.794299692595693     
 Born           1   4.1409539256548715E-002
 Born           2   1.2638681410885773E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.793050456935140     
 Born           1   4.3094808618100139E-002
 Born           2   1.3961839103189742E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3987071992560915     
 Born           1   4.1409539256415231E-002
 Born           2   1.2638681410752156E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.794299692597596     
 Born           1   4.1409539256537620E-002
 Born           2   1.2638681410576713E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3975798279306737     
 Born           1   4.1409539256401312E-002
 Born           2   1.2638681411627147E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3985859834994629     
 Born           1   4.3094808618087933E-002
 Born           2   1.3961839103718502E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1179.5802478847102     
 Born           1   2.2910393111930223E-002
 Born           2   3.4735244019023519E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   111.45498530341443     
 Born           1   4.3094808618114142E-002
 Born           2   1.3961839101918984E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.3987071992558295     
 Born           1   4.1409539256422538E-002
 Born           2   1.2638681410757631E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3975798279316543     
 Born           1   4.1409539256541936E-002
 Born           2   1.2638681410903545E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.794299692598656     
 Born           1   4.1409539256420942E-002
 Born           2   1.2638681409641496E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.3985859834993422     
 Born           1   4.3094808618106287E-002
 Born           2   1.3961839102358481E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.792756441603517     
 Born           1   4.1409539256538640E-002
 Born           2   1.2638681411335250E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.794299692595693     
 Born           1   4.1409539256548715E-002
 Born           2   1.2638681410885773E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.793050456935140     
 Born           1   4.3094808618100139E-002
 Born           2   1.3961839103189742E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.3987071992560915     
 Born           1   4.1409539256415231E-002
 Born           2   1.2638681410752156E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.794299692597596     
 Born           1   4.1409539256537620E-002
 Born           2   1.2638681410576713E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3975798279306737     
 Born           1   4.1409539256401312E-002
 Born           2   1.2638681411627147E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.3985859834994629     
 Born           1   4.3094808618087933E-002
 Born           2   1.3961839103718502E-004
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   97.562004228669238     
 Born           1   2.2475544927911734E-002
 Born           2   3.3954268733807289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   107.31368611034283     
 Born           1   4.2798320612667029E-002
 Born           2   1.3852948671820564E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3855577946726099     
 Born           1   4.1127036796043598E-002
 Born           2   1.2540368147571877E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3844331503229022     
 Born           1   4.1127036796151456E-002
 Born           2   1.2540368147209344E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.768008506281349     
 Born           1   4.1127036796044611E-002
 Born           2   1.2540368146767613E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3854367402778882     
 Born           1   4.2798320612648523E-002
 Born           2   1.3852948671250363E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.766468873765181     
 Born           1   4.1127036796183944E-002
 Born           2   1.2540368146076719E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.768008506278397     
 Born           1   4.1127036796153260E-002
 Born           2   1.2540368146621536E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.766762160651767     
 Born           1   4.2798320612655240E-002
 Born           2   1.3852948670420100E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3855577946728683     
 Born           1   4.1127036796026584E-002
 Born           2   1.2540368146171359E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.768008506280298     
 Born           1   4.1127036796190265E-002
 Born           2   1.2540368145921033E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3844331503219349     
 Born           1   4.1127036796048372E-002
 Born           2   1.2540368147587584E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3854367402780108     
 Born           1   4.2798320612664094E-002
 Born           2   1.3852948669862102E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1165.9397728703198     
 Born           1   2.2475544927911734E-002
 Born           2   3.3954268733807289E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   107.31368611034283     
 Born           1   4.2798320612667029E-002
 Born           2   1.3852948671820564E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.3855577946726099     
 Born           1   4.1127036796043598E-002
 Born           2   1.2540368147571877E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3844331503229022     
 Born           1   4.1127036796151456E-002
 Born           2   1.2540368147209344E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.768008506281349     
 Born           1   4.1127036796044611E-002
 Born           2   1.2540368146767613E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.3854367402778882     
 Born           1   4.2798320612648523E-002
 Born           2   1.3852948671250363E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.766468873765181     
 Born           1   4.1127036796183944E-002
 Born           2   1.2540368146076719E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.768008506278397     
 Born           1   4.1127036796153260E-002
 Born           2   1.2540368146621536E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.766762160651767     
 Born           1   4.2798320612655240E-002
 Born           2   1.3852948670420100E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.3855577946728683     
 Born           1   4.1127036796026584E-002
 Born           2   1.2540368146171359E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.768008506280298     
 Born           1   4.1127036796190265E-002
 Born           2   1.2540368145921033E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3844331503219349     
 Born           1   4.1127036796048372E-002
 Born           2   1.2540368147587584E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.3854367402780108     
 Born           1   4.2798320612664094E-002
 Born           2   1.3852948669862102E-004
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   108.03259821740724     
 Born           1   2.2501346233525586E-002
 Born           2   3.4039857836508822E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   108.93839693069219     
 Born           1   4.2839300095611182E-002
 Born           2   1.3883887028757165E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3701125024717937     
 Born           1   4.1163838062654536E-002
 Born           2   1.2567588026439868E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3689909039990500     
 Born           1   4.1163838062797997E-002
 Born           2   1.2567588024780315E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.737122276900099     
 Born           1   4.1163838062657769E-002
 Born           2   1.2567588025284840E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3699917341395560     
 Born           1   4.2839300095614263E-002
 Born           2   1.3883887031725871E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.735586416631252     
 Born           1   4.1163838062808024E-002
 Born           2   1.2567588022834405E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.737122276897148     
 Born           1   4.1163838062799454E-002
 Born           2   1.2567588025656713E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.735879264305117     
 Born           1   4.2839300095622687E-002
 Born           2   1.3883887030271733E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3701125024720620     
 Born           1   4.1163838062675900E-002
 Born           2   1.2567588024335347E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.737122276899038     
 Born           1   4.1163838062814734E-002
 Born           2   1.2567588022937201E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3689909039980739     
 Born           1   4.1163838062681930E-002
 Born           2   1.2567588023977485E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3699917341396750     
 Born           1   4.2839300095615214E-002
 Born           2   1.3883887030814092E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1163.6161592309486     
 Born           1   2.2501346233525586E-002
 Born           2   3.4039857836508822E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   108.93839693069219     
 Born           1   4.2839300095611182E-002
 Born           2   1.3883887028757165E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.3701125024717937     
 Born           1   4.1163838062654536E-002
 Born           2   1.2567588026439868E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3689909039990500     
 Born           1   4.1163838062797997E-002
 Born           2   1.2567588024780315E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.737122276900099     
 Born           1   4.1163838062657769E-002
 Born           2   1.2567588025284840E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.3699917341395560     
 Born           1   4.2839300095614263E-002
 Born           2   1.3883887031725871E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.735586416631252     
 Born           1   4.1163838062808024E-002
 Born           2   1.2567588022834405E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.737122276897148     
 Born           1   4.1163838062799454E-002
 Born           2   1.2567588025656713E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.735879264305117     
 Born           1   4.2839300095622687E-002
 Born           2   1.3883887030271733E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.3701125024720620     
 Born           1   4.1163838062675900E-002
 Born           2   1.2567588024335347E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.737122276899038     
 Born           1   4.1163838062814734E-002
 Born           2   1.2567588022937201E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3689909039980739     
 Born           1   4.1163838062681930E-002
 Born           2   1.2567588023977485E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.3699917341396750     
 Born           1   4.2839300095615214E-002
 Born           2   1.3883887030814092E-004
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   110.47651687449692     
 Born           1   2.2548800453037504E-002
 Born           2   3.4196355772776117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   111.93620927762124     
 Born           1   4.2915513068765225E-002
 Born           2   1.3940488921406445E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3426540896870609     
 Born           1   4.1232418098445661E-002
 Born           2   1.2617403981994923E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3415379065832767     
 Born           1   4.1232418098568813E-002
 Born           2   1.2617403982168011E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.682213203220252     
 Born           1   4.1232418098445335E-002
 Born           2   1.2617403981332267E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3425338309894714     
 Born           1   4.2915513068793223E-002
 Born           2   1.3940488919091505E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.680684051479757     
 Born           1   4.1232418098566537E-002
 Born           2   1.2617403983708838E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.682213203217319     
 Born           1   4.1232418098561097E-002
 Born           2   1.2617403982261301E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.680976117576730     
 Born           1   4.2915513068791732E-002
 Born           2   1.3940488919870128E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3426540896873158     
 Born           1   4.1232418098439153E-002
 Born           2   1.2617403981735495E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.682213203219211     
 Born           1   4.1232418098552916E-002
 Born           2   1.2617403983796816E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3415379065823156     
 Born           1   4.1232418098439361E-002
 Born           2   1.2617403981858439E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3425338309895976     
 Born           1   4.2915513068796429E-002
 Born           2   1.3940488919440291E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1159.4846907268359     
 Born           1   2.2548800453037504E-002
 Born           2   3.4196355772776117E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   111.93620927762124     
 Born           1   4.2915513068765225E-002
 Born           2   1.3940488921406445E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.3426540896870609     
 Born           1   4.1232418098445661E-002
 Born           2   1.2617403981994923E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3415379065832767     
 Born           1   4.1232418098568813E-002
 Born           2   1.2617403982168011E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.682213203220252     
 Born           1   4.1232418098445335E-002
 Born           2   1.2617403981332267E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.3425338309894714     
 Born           1   4.2915513068793223E-002
 Born           2   1.3940488919091505E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.680684051479757     
 Born           1   4.1232418098566537E-002
 Born           2   1.2617403983708838E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.682213203217319     
 Born           1   4.1232418098561097E-002
 Born           2   1.2617403982261301E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.680976117576730     
 Born           1   4.2915513068791732E-002
 Born           2   1.3940488919870128E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.3426540896873158     
 Born           1   4.1232418098439153E-002
 Born           2   1.2617403981735495E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.682213203219211     
 Born           1   4.1232418098552916E-002
 Born           2   1.2617403983796816E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3415379065823156     
 Born           1   4.1232418098439361E-002
 Born           2   1.2617403981858439E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.3425338309895976     
 Born           1   4.2915513068796429E-002
 Born           2   1.3940488919440291E-004
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   114.61640597578686     
 Born           1   2.2619450414268029E-002
 Born           2   3.4427785639284342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   116.44075917379692     
 Born           1   4.3031255311650071E-002
 Born           2   1.4024396187289041E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3037291839478371     
 Born           1   4.1336870020391554E-002
 Born           2   1.2691289664960346E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3026206786014898     
 Born           1   4.1336870020532060E-002
 Born           2   1.2691289663843277E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.604374400907629     
 Born           1   4.1336870020378016E-002
 Born           2   1.2691289665998936E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3036096500889496     
 Born           1   4.3031255311652444E-002
 Born           2   1.4024396187944748E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.602854764047612     
 Born           1   4.1336870020546639E-002
 Born           2   1.2691289664674057E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.604374400904712     
 Born           1   4.1336870020509862E-002
 Born           2   1.2691289664638430E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.603145720623090     
 Born           1   4.3031255311662311E-002
 Born           2   1.4024396187057065E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3037291839481000     
 Born           1   4.1336870020380882E-002
 Born           2   1.2691289666669409E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.604374400906604     
 Born           1   4.1336870020526530E-002
 Born           2   1.2691289664015757E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3026206786005359     
 Born           1   4.1336870020387488E-002
 Born           2   1.2691289666405656E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3036096500890633     
 Born           1   4.3031255311648746E-002
 Born           2   1.4024396188776233E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1153.6160530065092     
 Born           1   2.2619450414268029E-002
 Born           2   3.4427785639284342E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   116.44075917379692     
 Born           1   4.3031255311650071E-002
 Born           2   1.4024396187289041E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.3037291839478371     
 Born           1   4.1336870020391554E-002
 Born           2   1.2691289664960346E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3026206786014898     
 Born           1   4.1336870020532060E-002
 Born           2   1.2691289663843277E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.604374400907629     
 Born           1   4.1336870020378016E-002
 Born           2   1.2691289665998936E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.3036096500889496     
 Born           1   4.3031255311652444E-002
 Born           2   1.4024396187944748E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.602854764047612     
 Born           1   4.1336870020546639E-002
 Born           2   1.2691289664674057E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.604374400904712     
 Born           1   4.1336870020509862E-002
 Born           2   1.2691289664638430E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.603145720623090     
 Born           1   4.3031255311662311E-002
 Born           2   1.4024396187057065E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.3037291839481000     
 Born           1   4.1336870020380882E-002
 Born           2   1.2691289666669409E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.604374400906604     
 Born           1   4.1336870020526530E-002
 Born           2   1.2691289664015757E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3026206786005359     
 Born           1   4.1336870020387488E-002
 Born           2   1.2691289666405656E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.3036096500890633     
 Born           1   4.3031255311648746E-002
 Born           2   1.4024396188776233E-004
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   120.72284650314975     
 Born           1   2.2714883271591321E-002
 Born           2   3.4739044764868157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   122.65455476542964     
 Born           1   4.3192745766936977E-002
 Born           2   1.4138000006430875E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2541115440651405     
 Born           1   4.1483117368185017E-002
 Born           2   1.2791390731875055E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2530128271095373     
 Born           1   4.1483117368346499E-002
 Born           2   1.2791390733137302E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.505153186590436     
 Born           1   4.1483117368181048E-002
 Born           2   1.2791390732019029E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2539929382599082     
 Born           1   4.3192745766917513E-002
 Born           2   1.4138000008384776E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.503645686463781     
 Born           1   4.1483117368328527E-002
 Born           2   1.2791390735860509E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.505153186587524     
 Born           1   4.1483117368350919E-002
 Born           2   1.2791390733237946E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.503935226274454     
 Born           1   4.3192745766924792E-002
 Born           2   1.4138000008992371E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2541115440653954     
 Born           1   4.1483117368170411E-002
 Born           2   1.2791390736409901E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.505153186589411     
 Born           1   4.1483117368329367E-002
 Born           2   1.2791390734367530E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2530128271086030     
 Born           1   4.1483117368178390E-002
 Born           2   1.2791390734373252E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2539929382600272     
 Born           1   4.3192745766923016E-002
 Born           2   1.4138000007369236E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1146.0836760366899     
 Born           1   2.2714883271591321E-002
 Born           2   3.4739044764868157E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   122.65455476542964     
 Born           1   4.3192745766936977E-002
 Born           2   1.4138000006430875E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.2541115440651405     
 Born           1   4.1483117368185017E-002
 Born           2   1.2791390731875055E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2530128271095373     
 Born           1   4.1483117368346499E-002
 Born           2   1.2791390733137302E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.505153186590436     
 Born           1   4.1483117368181048E-002
 Born           2   1.2791390732019029E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.2539929382599082     
 Born           1   4.3192745766917513E-002
 Born           2   1.4138000008384776E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.503645686463781     
 Born           1   4.1483117368328527E-002
 Born           2   1.2791390735860509E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.505153186587524     
 Born           1   4.1483117368350919E-002
 Born           2   1.2791390733237946E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.503935226274454     
 Born           1   4.3192745766924792E-002
 Born           2   1.4138000008992371E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.2541115440653954     
 Born           1   4.1483117368170411E-002
 Born           2   1.2791390736409901E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.505153186589411     
 Born           1   4.1483117368329367E-002
 Born           2   1.2791390734367530E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2530128271086030     
 Born           1   4.1483117368178390E-002
 Born           2   1.2791390734373252E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.2539929382600272     
 Born           1   4.3192745766923016E-002
 Born           2   1.4138000007369236E-004
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   129.14622253141491     
 Born           1   2.2835795641589385E-002
 Born           2   3.5134547204291054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   130.85969052153402     
 Born           1   4.3408173763593023E-002
 Born           2   1.4284488508566799E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1947703587852887     
 Born           1   4.1678954864011665E-002
 Born           2   1.2920566511283909E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1936833505615239     
 Born           1   4.1678954864131243E-002
 Born           2   1.2920566512943554E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.386487681271971     
 Born           1   4.1678954864000632E-002
 Born           2   1.2920566510931882E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1946528690223319     
 Born           1   4.3408173763572415E-002
 Born           2   1.4284488507099551E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.384994707809993     
 Born           1   4.1678954864154058E-002
 Born           2   1.2920566512814865E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.386487681269104     
 Born           1   4.1678954864127808E-002
 Born           2   1.2920566512826390E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.385282549947632     
 Born           1   4.3408173763567398E-002
 Born           2   1.4284488508039140E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1947703587855409     
 Born           1   4.1678954864009403E-002
 Born           2   1.2920566511967491E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.386487681270980     
 Born           1   4.1678954864136565E-002
 Born           2   1.2920566513632066E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1936833505606126     
 Born           1   4.1678954863993596E-002
 Born           2   1.2920566512036413E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1946528690224500     
 Born           1   4.3408173763589873E-002
 Born           2   1.4284488505880274E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1136.9222624961035     
 Born           1   2.2835795641589385E-002
 Born           2   3.5134547204291054E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   130.85969052153402     
 Born           1   4.3408173763593023E-002
 Born           2   1.4284488508566799E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.1947703587852887     
 Born           1   4.1678954864011665E-002
 Born           2   1.2920566511283909E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1936833505615239     
 Born           1   4.1678954864131243E-002
 Born           2   1.2920566512943554E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.386487681271971     
 Born           1   4.1678954864000632E-002
 Born           2   1.2920566510931882E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.1946528690223319     
 Born           1   4.3408173763572415E-002
 Born           2   1.4284488507099551E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.384994707809993     
 Born           1   4.1678954864154058E-002
 Born           2   1.2920566512814865E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.386487681269104     
 Born           1   4.1678954864127808E-002
 Born           2   1.2920566512826390E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.385282549947632     
 Born           1   4.3408173763567398E-002
 Born           2   1.4284488508039140E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.1947703587855409     
 Born           1   4.1678954864009403E-002
 Born           2   1.2920566511967491E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.386487681270980     
 Born           1   4.1678954864136565E-002
 Born           2   1.2920566513632066E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1936833505606126     
 Born           1   4.1678954863993596E-002
 Born           2   1.2920566512036413E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.1946528690224500     
 Born           1   4.3408173763589873E-002
 Born           2   1.4284488505880274E-004
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   140.32812688199360     
 Born           1   2.2980277909468584E-002
 Born           2   3.5615579626154437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   141.42802537140233     
 Born           1   4.3687736499454545E-002
 Born           2   1.4467894517937262E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1893104403448964     
 Born           1   4.1934079373179271E-002
 Born           2   1.3082431585183143E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1257595882669369     
 Born           1   4.1934079373323975E-002
 Born           2   1.3082431587157838E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.384596222086541     
 Born           1   4.1934079373185620E-002
 Born           2   1.3082431584433276E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1952857890734956     
 Born           1   4.3687736499479046E-002
 Born           2   1.4467894516327450E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.249156375518981     
 Born           1   4.1934079373311263E-002
 Born           2   1.3082431588202825E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.384596222081951     
 Born           1   4.1934079373324891E-002
 Born           2   1.3082431586817057E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.249442270156896     
 Born           1   4.3687736499458930E-002
 Born           2   1.4467894518742233E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1893104403451451     
 Born           1   4.1934079373183011E-002
 Born           2   1.3082431587860006E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.384596222088213     
 Born           1   4.1934079373323163E-002
 Born           2   1.3082431585936016E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1257595882660425     
 Born           1   4.1934079373185031E-002
 Born           2   1.3082431585442433E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1952857890738082     
 Born           1   4.3687736499476958E-002
 Born           2   1.4467894514943555E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1126.0597890319477     
 Born           1   2.2980277909468584E-002
 Born           2   3.5615579626154437E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   141.42802537140233     
 Born           1   4.3687736499454545E-002
 Born           2   1.4467894517937262E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.1893104403448964     
 Born           1   4.1934079373179271E-002
 Born           2   1.3082431585183143E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1257595882669369     
 Born           1   4.1934079373323975E-002
 Born           2   1.3082431587157838E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.384596222086541     
 Born           1   4.1934079373185620E-002
 Born           2   1.3082431584433276E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.1952857890734956     
 Born           1   4.3687736499479046E-002
 Born           2   1.4467894516327450E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.249156375518981     
 Born           1   4.1934079373311263E-002
 Born           2   1.3082431588202825E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.384596222081951     
 Born           1   4.1934079373324891E-002
 Born           2   1.3082431586817057E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.249442270156896     
 Born           1   4.3687736499458930E-002
 Born           2   1.4467894518742233E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.1893104403451451     
 Born           1   4.1934079373183011E-002
 Born           2   1.3082431587860006E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.384596222088213     
 Born           1   4.1934079373323163E-002
 Born           2   1.3082431585936016E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1257595882660425     
 Born           1   4.1934079373185031E-002
 Born           2   1.3082431585442433E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.1952857890738082     
 Born           1   4.3687736499476958E-002
 Born           2   1.4467894514943555E-004
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   154.80488779615411     
 Born           1   2.3140772249606877E-002
 Born           2   3.6175395185689929E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   154.82464678719913     
 Born           1   4.4043663044501857E-002
 Born           2   1.4693146489715299E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2081667725414000     
 Born           1   4.2260106869353130E-002
 Born           2   1.3281399897885259E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0504783690963277     
 Born           1   4.2260106869480833E-002
 Born           2   1.3281399896895551E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.422378020469779     
 Born           1   4.2260106869374099E-002
 Born           2   1.3281399895985591E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2142112559543685     
 Born           1   4.4043663044479951E-002
 Born           2   1.4693146489133034E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.098604199702189     
 Born           1   4.2260106869471209E-002
 Born           2   1.3281399897973768E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.422378020465150     
 Born           1   4.2260106869497695E-002
 Born           2   1.3281399897464819E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.098887931370863     
 Born           1   4.4043663044476648E-002
 Born           2   1.4693146489719533E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2081667725416452     
 Born           1   4.2260106869345095E-002
 Born           2   1.3281399899806980E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.422378020471459     
 Born           1   4.2260106869487890E-002
 Born           2   1.3281399898418063E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0504783690954556     
 Born           1   4.2260106869333791E-002
 Born           2   1.3281399899410954E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2142112559546829     
 Born           1   4.4043663044485121E-002
 Born           2   1.4693146489517029E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.2071123583805     
 Born           1   2.3140772249606877E-002
 Born           2   3.6175395185689929E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   154.82464678719913     
 Born           1   4.4043663044501857E-002
 Born           2   1.4693146489715299E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.2081667725414000     
 Born           1   4.2260106869353130E-002
 Born           2   1.3281399897885259E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0504783690963277     
 Born           1   4.2260106869480833E-002
 Born           2   1.3281399896895551E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.422378020469779     
 Born           1   4.2260106869374099E-002
 Born           2   1.3281399895985591E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.2142112559543685     
 Born           1   4.4043663044479951E-002
 Born           2   1.4693146489133034E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.098604199702189     
 Born           1   4.2260106869471209E-002
 Born           2   1.3281399897973768E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.422378020465150     
 Born           1   4.2260106869497695E-002
 Born           2   1.3281399897464819E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.098887931370863     
 Born           1   4.4043663044476648E-002
 Born           2   1.4693146489719533E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.2081667725416452     
 Born           1   4.2260106869345095E-002
 Born           2   1.3281399899806980E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.422378020471459     
 Born           1   4.2260106869487890E-002
 Born           2   1.3281399898418063E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0504783690954556     
 Born           1   4.2260106869333791E-002
 Born           2   1.3281399899410954E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.2142112559546829     
 Born           1   4.4043663044485121E-002
 Born           2   1.4693146489517029E-004
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   173.18620630342730     
 Born           1   2.3298869568365625E-002
 Born           2   3.6790455245435945E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   171.58943240363084     
 Born           1   4.4490197670475039E-002
 Born           2   1.4966112890749838E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2340708076934934     
 Born           1   4.2670549406650618E-002
 Born           2   1.3522722633527520E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9691204167161898     
 Born           1   4.2670549406792761E-002
 Born           2   1.3522722633664048E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.474270931990290     
 Born           1   4.2670549406661304E-002
 Born           2   1.3522722633134808E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2402001331900454     
 Born           1   4.4490197670476531E-002
 Born           2   1.4966112892687020E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9358994785419963     
 Born           1   4.2670549406801282E-002
 Born           2   1.3522722632688320E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.474270931985604     
 Born           1   4.2670549406801199E-002
 Born           2   1.3522722633757837E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9361808669638894     
 Born           1   4.4490197670486856E-002
 Born           2   1.4966112890680338E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2340708076937359     
 Born           1   4.2670549406648627E-002
 Born           2   1.3522722632577157E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.474270931992010     
 Born           1   4.2670549406782811E-002
 Born           2   1.3522722634925615E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9691204167153415     
 Born           1   4.2670549406641209E-002
 Born           2   1.3522722633126991E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2402001331903616     
 Born           1   4.4490197670483497E-002
 Born           2   1.4966112890788121E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1097.6851957828976     
 Born           1   2.3298869568365625E-002
 Born           2   3.6790455245435945E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   171.58943240363084     
 Born           1   4.4490197670475039E-002
 Born           2   1.4966112890749838E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.2340708076934934     
 Born           1   4.2670549406650618E-002
 Born           2   1.3522722633527520E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9691204167161898     
 Born           1   4.2670549406792761E-002
 Born           2   1.3522722633664048E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.474270931990290     
 Born           1   4.2670549406661304E-002
 Born           2   1.3522722633134808E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.2402001331900454     
 Born           1   4.4490197670476531E-002
 Born           2   1.4966112892687020E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.9358994785419963     
 Born           1   4.2670549406801282E-002
 Born           2   1.3522722632688320E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.474270931985604     
 Born           1   4.2670549406801199E-002
 Born           2   1.3522722633757837E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.9361808669638894     
 Born           1   4.4490197670486856E-002
 Born           2   1.4966112890680338E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.2340708076937359     
 Born           1   4.2670549406648627E-002
 Born           2   1.3522722632577157E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.474270931992010     
 Born           1   4.2670549406782811E-002
 Born           2   1.3522722634925615E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9691204167153415     
 Born           1   4.2670549406641209E-002
 Born           2   1.3522722633126991E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.2402001331903616     
 Born           1   4.4490197670483497E-002
 Born           2   1.4966112890788121E-004
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   196.07358901453665     
 Born           1   2.3416974502000375E-002
 Born           2   3.7405747407447685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   192.26534808809777     
 Born           1   4.5043490365822690E-002
 Born           2   1.5293620393389492E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2686794884595081     
 Born           1   4.3180702425587456E-002
 Born           2   1.3812502151372058E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8829197360575503     
 Born           1   4.3180702425714826E-002
 Born           2   1.3812502150801394E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.543591298652563     
 Born           1   4.3180702425573023E-002
 Born           2   1.3812502151333276E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2749118201664507     
 Born           1   4.5043490365857114E-002
 Born           2   1.5293620389303212E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7635100997126685     
 Born           1   4.3180702425732770E-002
 Born           2   1.3812502149847017E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.543591298647817     
 Born           1   4.3180702425724179E-002
 Born           2   1.3812502149847377E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7637889966130782     
 Born           1   4.5043490365854831E-002
 Born           2   1.5293620391037933E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2686794884597461     
 Born           1   4.3180702425591272E-002
 Born           2   1.3812502149118886E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.543591298654333     
 Born           1   4.3180702425714139E-002
 Born           2   1.3812502151323614E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8829197360567331     
 Born           1   4.3180702425577880E-002
 Born           2   1.3812502153904814E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2749118201667757     
 Born           1   4.5043490365839649E-002
 Born           2   1.5293620390881518E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1078.1759117407353     
 Born           1   2.3416974502000375E-002
 Born           2   3.7405747407447685E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   192.26534808809777     
 Born           1   4.5043490365822690E-002
 Born           2   1.5293620393389492E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.2686794884595081     
 Born           1   4.3180702425587456E-002
 Born           2   1.3812502151372058E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.8829197360575503     
 Born           1   4.3180702425714826E-002
 Born           2   1.3812502150801394E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.543591298652563     
 Born           1   4.3180702425573023E-002
 Born           2   1.3812502151333276E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.2749118201664507     
 Born           1   4.5043490365857114E-002
 Born           2   1.5293620389303212E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.7635100997126685     
 Born           1   4.3180702425732770E-002
 Born           2   1.3812502149847017E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.543591298647817     
 Born           1   4.3180702425724179E-002
 Born           2   1.3812502149847377E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.7637889966130782     
 Born           1   4.5043490365854831E-002
 Born           2   1.5293620391037933E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.2686794884597461     
 Born           1   4.3180702425591272E-002
 Born           2   1.3812502149118886E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.543591298654333     
 Born           1   4.3180702425714139E-002
 Born           2   1.3812502151323614E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.8829197360567331     
 Born           1   4.3180702425577880E-002
 Born           2   1.3812502153904814E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.2749118201667757     
 Born           1   4.5043490365839649E-002
 Born           2   1.5293620390881518E-004
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   223.85726577224014     
 Born           1   2.3426654329323133E-002
 Born           2   3.7912979381911466E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   217.21885753416839     
 Born           1   4.5721301003609785E-002
 Born           2   1.5683409195690486E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3137689811051052     
 Born           1   4.3807353447775040E-002
 Born           2   1.4157649119149102E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7929345903868557     
 Born           1   4.3807353447936452E-002
 Born           2   1.4157649118619401E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.633894190220975     
 Born           1   4.3807353447778224E-002
 Born           2   1.4157649119936165E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3201252204338703     
 Born           1   4.5721301003635577E-002
 Born           2   1.5683409194906916E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5835525450545092     
 Born           1   4.3807353447962577E-002
 Born           2   1.4157649117998837E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.633894190216186     
 Born           1   4.3807353447933156E-002
 Born           2   1.4157649119054172E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5838288244151713     
 Born           1   4.5721301003636340E-002
 Born           2   1.5683409195404655E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3137689811053512     
 Born           1   4.3807353447782048E-002
 Born           2   1.4157649119414794E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.633894190222799     
 Born           1   4.3807353447963833E-002
 Born           2   1.4157649118151910E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7929345903860616     
 Born           1   4.3807353447786808E-002
 Born           2   1.4157649118714746E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3201252204341891     
 Born           1   4.5721301003633294E-002
 Born           2   1.5683409194139499E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1052.4281423188122     
 Born           1   2.3426654329323133E-002
 Born           2   3.7912979381911466E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   217.21885753416839     
 Born           1   4.5721301003609785E-002
 Born           2   1.5683409195690486E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.3137689811051052     
 Born           1   4.3807353447775040E-002
 Born           2   1.4157649119149102E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7929345903868557     
 Born           1   4.3807353447936452E-002
 Born           2   1.4157649118619401E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.633894190220975     
 Born           1   4.3807353447778224E-002
 Born           2   1.4157649119936165E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.3201252204338703     
 Born           1   4.5721301003635577E-002
 Born           2   1.5683409194906916E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.5835525450545092     
 Born           1   4.3807353447962577E-002
 Born           2   1.4157649117998837E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.633894190216186     
 Born           1   4.3807353447933156E-002
 Born           2   1.4157649119054172E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.5838288244151713     
 Born           1   4.5721301003636340E-002
 Born           2   1.5683409195404655E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.3137689811053512     
 Born           1   4.3807353447782048E-002
 Born           2   1.4157649119414794E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.633894190222799     
 Born           1   4.3807353447963833E-002
 Born           2   1.4157649118151910E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7929345903860616     
 Born           1   4.3807353447786808E-002
 Born           2   1.4157649118714746E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.3201252204341891     
 Born           1   4.5721301003633294E-002
 Born           2   1.5683409194139499E-004
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   256.31831098815292     
 Born           1   2.3217165768950259E-002
 Born           2   3.8126120367500147E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   246.28706808396757     
 Born           1   4.6542355612764763E-002
 Born           2   1.6143960545204712E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3711512648861772     
 Born           1   4.4568158782097668E-002
 Born           2   1.4565724570104595E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6998610681601400     
 Born           1   4.4568158782260253E-002
 Born           2   1.4565724568857009E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.748806498949049     
 Born           1   4.4568158782094289E-002
 Born           2   1.4565724569953032E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3776552470564001     
 Born           1   4.6542355612770245E-002
 Born           2   1.6143960544439610E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3974191088079788     
 Born           1   4.4568158782278010E-002
 Born           2   1.4565724567102426E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.748806498944171     
 Born           1   4.4568158782257346E-002
 Born           2   1.4565724568873861E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3976926466882009     
 Born           1   4.6542355612783089E-002
 Born           2   1.6143960543796748E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3711512648864232     
 Born           1   4.4568158782090798E-002
 Born           2   1.4565724569559632E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.748806498950923     
 Born           1   4.4568158782278128E-002
 Born           2   1.4565724567299266E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6998610681593735     
 Born           1   4.4568158782096343E-002
 Born           2   1.4565724568854155E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3776552470567305     
 Born           1   4.6542355612778134E-002
 Born           2   1.6143960543312186E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1017.0985205596457     
 Born           1   2.3217165768950259E-002
 Born           2   3.8126120367500147E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   246.28706808396757     
 Born           1   4.6542355612764763E-002
 Born           2   1.6143960545204712E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.3711512648861772     
 Born           1   4.4568158782097668E-002
 Born           2   1.4565724570104595E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.6998610681601400     
 Born           1   4.4568158782260253E-002
 Born           2   1.4565724568857009E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.748806498949049     
 Born           1   4.4568158782094289E-002
 Born           2   1.4565724569953032E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.3776552470564001     
 Born           1   4.6542355612770245E-002
 Born           2   1.6143960544439610E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.3974191088079788     
 Born           1   4.4568158782278010E-002
 Born           2   1.4565724567102426E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.748806498944171     
 Born           1   4.4568158782257346E-002
 Born           2   1.4565724568873861E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.3976926466882009     
 Born           1   4.6542355612783089E-002
 Born           2   1.6143960543796748E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.3711512648864232     
 Born           1   4.4568158782090798E-002
 Born           2   1.4565724569559632E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.748806498950923     
 Born           1   4.4568158782278128E-002
 Born           2   1.4565724567299266E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.6998610681593735     
 Born           1   4.4568158782096343E-002
 Born           2   1.4565724568854155E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.3776552470567305     
 Born           1   4.6542355612778134E-002
 Born           2   1.6143960543312186E-004
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   292.04595032560115     
 Born           1   2.2636886784356790E-002
 Born           2   3.7774661526955516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   278.26051264626437     
 Born           1   4.7525086048667564E-002
 Born           2   1.6684085216045388E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4425252831094761     
 Born           1   4.5480433559908003E-002
 Born           2   1.5044567371000066E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7152555156202522     
 Born           1   4.5480433560085479E-002
 Born           2   1.5044567369821017E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.891729065892461     
 Born           1   4.5480433559909932E-002
 Born           2   1.5044567371196068E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4492037978680523     
 Born           1   4.7525086048657135E-002
 Born           2   1.6684085216349094E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4332206091357325     
 Born           1   4.5480433560062671E-002
 Born           2   1.5044567370136490E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.891729065887475     
 Born           1   4.5480433560078352E-002
 Born           2   1.5044567369652879E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4284586534676773     
 Born           1   4.7525086048663290E-002
 Born           2   1.6684085216420809E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4425252831097390     
 Born           1   4.5480433559908440E-002
 Born           2   1.5044567373638713E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.891729065894408     
 Born           1   4.5480433560084937E-002
 Born           2   1.5044567370598301E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7152555156163052     
 Born           1   4.5480433559898351E-002
 Born           2   1.5044567372905676E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4492037978683827     
 Born           1   4.7525086048662200E-002
 Born           2   1.6684085215555149E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.20657300964956     
 Born           1   2.2636886784356790E-002
 Born           2   3.7774661526955516E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   278.26051264626437     
 Born           1   4.7525086048667564E-002
 Born           2   1.6684085216045388E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4425252831094761     
 Born           1   4.5480433559908003E-002
 Born           2   1.5044567371000066E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7152555156202522     
 Born           1   4.5480433560085479E-002
 Born           2   1.5044567369821017E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.891729065892461     
 Born           1   4.5480433559909932E-002
 Born           2   1.5044567371196068E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4492037978680523     
 Born           1   4.7525086048657135E-002
 Born           2   1.6684085216349094E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.4332206091357325     
 Born           1   4.5480433560062671E-002
 Born           2   1.5044567370136490E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.891729065887475     
 Born           1   4.5480433560078352E-002
 Born           2   1.5044567369652879E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.4284586534676773     
 Born           1   4.7525086048663290E-002
 Born           2   1.6684085216420809E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4425252831097390     
 Born           1   4.5480433559908440E-002
 Born           2   1.5044567373638713E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.891729065894408     
 Born           1   4.5480433560084937E-002
 Born           2   1.5044567370598301E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7152555156163052     
 Born           1   4.5480433559898351E-002
 Born           2   1.5044567372905676E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4492037978683827     
 Born           1   4.7525086048662200E-002
 Born           2   1.6684085215555149E-004
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   328.03625269104577     
 Born           1   2.1531674488687605E-002
 Born           2   3.6557562356181779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   310.51246258835721     
 Born           1   4.8685327308223940E-002
 Born           2   1.7312091439959917E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5292203960133062     
 Born           1   4.6558952333298959E-002
 Born           2   1.5601544801582985E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7903878881997022     
 Born           1   4.6558952333443863E-002
 Born           2   1.5601544803567534E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.065323253371169     
 Born           1   4.6558952333295350E-002
 Born           2   1.5601544801715456E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5361028750578249     
 Born           1   4.8685327308220373E-002
 Born           2   1.7312091438505554E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5836014841570893     
 Born           1   4.6558952333431720E-002
 Born           2   1.5601544803393749E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.065323253366069     
 Born           1   4.6558952333441934E-002
 Born           2   1.5601544803356380E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5786672524651237     
 Born           1   4.8685327308225702E-002
 Born           2   1.7312091437983310E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5292203960135602     
 Born           1   4.6558952333287690E-002
 Born           2   1.5601544801770501E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.065323253373185     
 Born           1   4.6558952333446292E-002
 Born           2   1.5601544803907688E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7903878881955908     
 Born           1   4.6558952333287967E-002
 Born           2   1.5601544802033393E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5361028750581633     
 Born           1   4.8685327308231559E-002
 Born           2   1.7312091437948578E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   902.91034262153539     
 Born           1   2.1531674488687605E-002
 Born           2   3.6557562356181779E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   310.51246258835721     
 Born           1   4.8685327308223940E-002
 Born           2   1.7312091439959917E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5292203960133062     
 Born           1   4.6558952333298959E-002
 Born           2   1.5601544801582985E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7903878881997022     
 Born           1   4.6558952333443863E-002
 Born           2   1.5601544803567534E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.065323253371169     
 Born           1   4.6558952333295350E-002
 Born           2   1.5601544801715456E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5361028750578249     
 Born           1   4.8685327308220373E-002
 Born           2   1.7312091438505554E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.5836014841570893     
 Born           1   4.6558952333431720E-002
 Born           2   1.5601544803393749E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.065323253366069     
 Born           1   4.6558952333441934E-002
 Born           2   1.5601544803356380E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.5786672524651237     
 Born           1   4.8685327308225702E-002
 Born           2   1.7312091437983310E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5292203960135602     
 Born           1   4.6558952333287690E-002
 Born           2   1.5601544801770501E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.065323253373185     
 Born           1   4.6558952333446292E-002
 Born           2   1.5601544803907688E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7903878881955908     
 Born           1   4.6558952333287967E-002
 Born           2   1.5601544802033393E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5361028750581633     
 Born           1   4.8685327308231559E-002
 Born           2   1.7312091437948578E-004
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   360.03407247203302     
 Born           1   1.9832809747422648E-002
 Born           2   3.4289387175418790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   339.38041132784707     
 Born           1   5.0032347043566933E-002
 Born           2   1.8034255173194900E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6317719026477704     
 Born           1   4.7812170025350015E-002
 Born           2   1.6242178921250109E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8792603924122329     
 Born           1   4.7812170025521634E-002
 Born           2   1.6242178919717438E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.270661399893976     
 Born           1   4.7812170025353963E-002
 Born           2   1.6242178920214658E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6388895182168479     
 Born           1   5.0032347043563734E-002
 Born           2   1.8034255174605705E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7614793464020071     
 Born           1   4.7812170025515369E-002
 Born           2   1.6242178919330318E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.270661399888750     
 Born           1   4.7812170025524361E-002
 Born           2   1.6242178919895081E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7563473237901146     
 Born           1   5.0032347043562478E-002
 Born           2   1.8034255174786818E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6317719026480297     
 Born           1   4.7812170025367341E-002
 Born           2   1.6242178918078371E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.270661399896092     
 Born           1   4.7812170025518463E-002
 Born           2   1.6242178920560516E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8792603924079234     
 Born           1   4.7812170025362567E-002
 Born           2   1.6242178920177321E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6388895182171961     
 Born           1   5.0032347043553416E-002
 Born           2   1.8034255174236604E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   822.55222548107258     
 Born           1   1.9832809747422648E-002
 Born           2   3.4289387175418790E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   339.38041132784707     
 Born           1   5.0032347043566933E-002
 Born           2   1.8034255173194900E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6317719026477704     
 Born           1   4.7812170025350015E-002
 Born           2   1.6242178921250109E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.8792603924122329     
 Born           1   4.7812170025521634E-002
 Born           2   1.6242178919717438E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.270661399893976     
 Born           1   4.7812170025353963E-002
 Born           2   1.6242178920214658E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6388895182168479     
 Born           1   5.0032347043563734E-002
 Born           2   1.8034255174605705E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.7614793464020071     
 Born           1   4.7812170025515369E-002
 Born           2   1.6242178919330318E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.270661399888750     
 Born           1   4.7812170025524361E-002
 Born           2   1.6242178919895081E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.7563473237901146     
 Born           1   5.0032347043562478E-002
 Born           2   1.8034255174786818E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6317719026480297     
 Born           1   4.7812170025367341E-002
 Born           2   1.6242178918078371E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.270661399896092     
 Born           1   4.7812170025518463E-002
 Born           2   1.6242178920560516E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.8792603924079234     
 Born           1   4.7812170025362567E-002
 Born           2   1.6242178920177321E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6388895182171961     
 Born           1   5.0032347043553416E-002
 Born           2   1.8034255174236604E-004
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   384.32181222043954     
 Born           1   1.7644433622912722E-002
 Born           2   3.1066307765404108E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   361.59697476904870     
 Born           1   5.1562409051209811E-002
 Born           2   1.8852217570303561E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7492557336875958     
 Born           1   4.9236113025826790E-002
 Born           2   1.6967814700839202E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9810726521866533     
 Born           1   4.9236113026016652E-002
 Born           2   1.6967814700220450E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.505895233017085     
 Born           1   4.9236113025834014E-002
 Born           2   1.6967814700057554E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7566395243840409     
 Born           1   5.1562409051201775E-002
 Born           2   1.8852217572413795E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9652536918380648     
 Born           1   4.9236113026018748E-002
 Born           2   1.6967814699592182E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.505895233011701     
 Born           1   4.9236113026029649E-002
 Born           2   1.6967814699821195E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9598981697348083     
 Born           1   5.1562409051210983E-002
 Born           2   1.8852217571820799E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7492557336878667     
 Born           1   4.9236113025806792E-002
 Born           2   1.6967814700802279E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.505895233019297     
 Born           1   4.9236113026017721E-002
 Born           2   1.6967814701265938E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9810726521821245     
 Born           1   4.9236113025820184E-002
 Born           2   1.6967814701418220E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7566395243843846     
 Born           1   5.1562409051213121E-002
 Born           2   1.8852217571339129E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   734.61920714743451     
 Born           1   1.7644433622912722E-002
 Born           2   3.1066307765404108E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   361.59697476904870     
 Born           1   5.1562409051209811E-002
 Born           2   1.8852217570303561E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7492557336875958     
 Born           1   4.9236113025826790E-002
 Born           2   1.6967814700839202E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9810726521866533     
 Born           1   4.9236113026016652E-002
 Born           2   1.6967814700220450E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.505895233017085     
 Born           1   4.9236113025834014E-002
 Born           2   1.6967814700057554E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7566395243840409     
 Born           1   5.1562409051201775E-002
 Born           2   1.8852217572413795E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.9652536918380648     
 Born           1   4.9236113026018748E-002
 Born           2   1.6967814699592182E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.505895233011701     
 Born           1   4.9236113026029649E-002
 Born           2   1.6967814699821195E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.9598981697348083     
 Born           1   5.1562409051210983E-002
 Born           2   1.8852217571820799E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7492557336878667     
 Born           1   4.9236113025806792E-002
 Born           2   1.6967814700802279E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.505895233019297     
 Born           1   4.9236113026017721E-002
 Born           2   1.6967814701265938E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9810726521821245     
 Born           1   4.9236113025820184E-002
 Born           2   1.6967814701418220E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7566395243843846     
 Born           1   5.1562409051213121E-002
 Born           2   1.8852217571339129E-004
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   399.67728180118559     
 Born           1   1.5230317036024984E-002
 Born           2   2.7276335256055740E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   376.09924849473606     
 Born           1   5.3249154226426482E-002
 Born           2   1.9758919812154391E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8783267908887096     
 Born           1   5.0805274380149430E-002
 Born           2   1.7771984598502721E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0929266949536816     
 Born           1   5.0805274380338675E-002
 Born           2   1.7771984597374040E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.764331068094453     
 Born           1   5.0805274380136350E-002
 Born           2   1.7771984597760964E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8860043073330761     
 Born           1   5.3249154226445848E-002
 Born           2   1.9758919812050887E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.189127276032732     
 Born           1   5.0805274380329869E-002
 Born           2   1.7771984597437647E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.764331068088884     
 Born           1   5.0805274380336336E-002
 Born           2   1.7771984597598497E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.183524854973045     
 Born           1   5.3249154226443045E-002
 Born           2   1.9758919811263144E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8783267908889751     
 Born           1   5.0805274380137273E-002
 Born           2   1.7771984597473805E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.764331068096746     
 Born           1   5.0805274380354738E-002
 Born           2   1.7771984597475372E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0929266949488916     
 Born           1   5.0805274380138092E-002
 Born           2   1.7771984598123153E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8860043073334385     
 Born           1   5.3249154226433039E-002
 Born           2   1.9758919812007484E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   650.75427396249222     
 Born           1   1.5230317036024984E-002
 Born           2   2.7276335256055740E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   376.09924849473606     
 Born           1   5.3249154226426482E-002
 Born           2   1.9758919812154391E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8783267908887096     
 Born           1   5.0805274380149430E-002
 Born           2   1.7771984598502721E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0929266949536816     
 Born           1   5.0805274380338675E-002
 Born           2   1.7771984597374040E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.764331068094453     
 Born           1   5.0805274380136350E-002
 Born           2   1.7771984597760964E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8860043073330761     
 Born           1   5.3249154226445848E-002
 Born           2   1.9758919812050887E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.189127276032732     
 Born           1   5.0805274380329869E-002
 Born           2   1.7771984597437647E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.764331068088884     
 Born           1   5.0805274380336336E-002
 Born           2   1.7771984597598497E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.183524854973045     
 Born           1   5.3249154226443045E-002
 Born           2   1.9758919811263144E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8783267908889751     
 Born           1   5.0805274380137273E-002
 Born           2   1.7771984597473805E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.764331068096746     
 Born           1   5.0805274380354738E-002
 Born           2   1.7771984597475372E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0929266949488916     
 Born           1   5.0805274380138092E-002
 Born           2   1.7771984598123153E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8860043073334385     
 Born           1   5.3249154226433039E-002
 Born           2   1.9758919812007484E-004
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   407.51717463417259     
 Born           1   1.2888402797547225E-002
 Born           2   2.3406556341607354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   384.06901418547022     
 Born           1   5.5030950120992995E-002
 Born           2   2.0732972925529666E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0120073038799431     
 Born           1   5.2460679046429856E-002
 Born           2   1.8635383985638598E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2087771077350649     
 Born           1   5.2460679046664710E-002
 Born           2   1.8635383985485523E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.032004531544080     
 Born           1   5.2460679046429204E-002
 Born           2   1.8635383985380732E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0199972640278716     
 Born           1   5.5030950120996812E-002
 Born           2   2.0732972925840049E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.421005419627269     
 Born           1   5.2460679046674813E-002
 Born           2   1.8635383984459534E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.032004531538355     
 Born           1   5.2460679046664391E-002
 Born           2   1.8635383985891106E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.415139075894633     
 Born           1   5.5030950120991212E-002
 Born           2   2.0732972925814001E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0120073038802211     
 Born           1   5.2460679046458965E-002
 Born           2   1.8635383985124589E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.032004531546486     
 Born           1   5.2460679046682626E-002
 Born           2   1.8635383984275320E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2087771077300289     
 Born           1   5.2460679046437718E-002
 Born           2   1.8635383985554405E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0199972640282366     
 Born           1   5.5030950121001614E-002
 Born           2   2.0732972925561639E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   578.95629109782078     
 Born           1   1.2888402797547225E-002
 Born           2   2.3406556341607354E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   384.06901418547022     
 Born           1   5.5030950120992995E-002
 Born           2   2.0732972925529666E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.0120073038799431     
 Born           1   5.2460679046429856E-002
 Born           2   1.8635383985638598E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2087771077350649     
 Born           1   5.2460679046664710E-002
 Born           2   1.8635383985485523E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.032004531544080     
 Born           1   5.2460679046429204E-002
 Born           2   1.8635383985380732E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.0199972640278716     
 Born           1   5.5030950120996812E-002
 Born           2   2.0732972925840049E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.421005419627269     
 Born           1   5.2460679046674813E-002
 Born           2   1.8635383984459534E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.032004531538355     
 Born           1   5.2460679046664391E-002
 Born           2   1.8635383985891106E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.415139075894633     
 Born           1   5.5030950120991212E-002
 Born           2   2.0732972925814001E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.0120073038802211     
 Born           1   5.2460679046458965E-002
 Born           2   1.8635383985124589E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.032004531546486     
 Born           1   5.2460679046682626E-002
 Born           2   1.8635383984275320E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2087771077300289     
 Born           1   5.2460679046437718E-002
 Born           2   1.8635383985554405E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.0199972640282366     
 Born           1   5.5030950121001614E-002
 Born           2   2.0732972925561639E-004
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   410.36408386494134     
 Born           1   1.0830309761073766E-002
 Born           2   1.9832263497282244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   387.53978317826329     
 Born           1   5.6797892088878373E-002
 Born           2   2.1732342851330994E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1385414719118421     
 Born           1   5.4097693310263678E-002
 Born           2   1.9520253608468609E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3184385710819955     
 Born           1   5.4097693310504638E-002
 Born           2   1.9520253608434218E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.285387716167616     
 Born           1   5.4097693310257808E-002
 Born           2   1.9520253608071162E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1468462881554071     
 Born           1   5.6797892088865765E-002
 Born           2   2.1732342855232663E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.640509952131598     
 Born           1   5.4097693310501745E-002
 Born           2   1.9520253608955754E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.285387716161724     
 Born           1   5.4097693310497727E-002
 Born           2   1.9520253609205479E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.634374826124143     
 Born           1   5.6797892088871420E-002
 Born           2   2.1732342853518542E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1385414719121068     
 Born           1   5.4097693310263352E-002
 Born           2   1.9520253608474276E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.285387716170153     
 Born           1   5.4097693310484696E-002
 Born           2   1.9520253610537725E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3184385710767010     
 Born           1   5.4097693310248426E-002
 Born           2   1.9520253609466996E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1468462881557855     
 Born           1   5.6797892088878206E-002
 Born           2   2.1732342853977686E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   525.47106125331175     
 Born           1   1.0830309761073766E-002
 Born           2   1.9832263497282244E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   387.53978317826329     
 Born           1   5.6797892088878373E-002
 Born           2   2.1732342851330994E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.1385414719118421     
 Born           1   5.4097693310263678E-002
 Born           2   1.9520253608468609E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3184385710819955     
 Born           1   5.4097693310504638E-002
 Born           2   1.9520253608434218E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.285387716167616     
 Born           1   5.4097693310257808E-002
 Born           2   1.9520253608071162E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.1468462881554071     
 Born           1   5.6797892088865765E-002
 Born           2   2.1732342855232663E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.640509952131598     
 Born           1   5.4097693310501745E-002
 Born           2   1.9520253608955754E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.285387716161724     
 Born           1   5.4097693310497727E-002
 Born           2   1.9520253609205479E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.634374826124143     
 Born           1   5.6797892088871420E-002
 Born           2   2.1732342853518542E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.1385414719121068     
 Born           1   5.4097693310263352E-002
 Born           2   1.9520253608474276E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.285387716170153     
 Born           1   5.4097693310484696E-002
 Born           2   1.9520253610537725E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3184385710767010     
 Born           1   5.4097693310248426E-002
 Born           2   1.9520253609466996E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.1468462881557855     
 Born           1   5.6797892088878206E-002
 Born           2   2.1732342853977686E-004
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   410.28046428234364     
 Born           1   9.1489007872748510E-003
 Born           2   1.6744107101896732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   388.03880727834093     
 Born           1   5.8385940949488666E-002
 Born           2   2.2690265018556767E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2411113030211425     
 Born           1   5.5560696919529577E-002
 Born           2   2.0366783925173800E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4073394893154019     
 Born           1   5.5560696919769365E-002
 Born           2   2.0366783925061653E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.490819705022583     
 Born           1   5.5560696919537342E-002
 Born           2   2.0366783924142314E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2497084547739865     
 Born           1   5.8385940949499497E-002
 Born           2   2.2690265018084042E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.818485761194102     
 Born           1   5.5560696919759948E-002
 Born           2   2.0366783926917723E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.490819705016596     
 Born           1   5.5560696919775401E-002
 Born           2   2.0366783924730876E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.812095990971464     
 Born           1   5.8385940949499546E-002
 Born           2   2.2690265019291656E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2411113030214294     
 Born           1   5.5560696919538327E-002
 Born           2   2.0366783924644443E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.490819705025235     
 Born           1   5.5560696919764195E-002
 Born           2   2.0366783926238912E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4073394893098907     
 Born           1   5.5560696919536835E-002
 Born           2   2.0366783924607079E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2497084547743720     
 Born           1   5.8385940949498588E-002
 Born           2   2.2690265019011512E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   486.93512207549384     
 Born           1   9.1489007872748510E-003
 Born           2   1.6744107101896732E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   388.03880727834093     
 Born           1   5.8385940949488666E-002
 Born           2   2.2690265018556767E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.2411113030211425     
 Born           1   5.5560696919529577E-002
 Born           2   2.0366783925173800E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4073394893154019     
 Born           1   5.5560696919769365E-002
 Born           2   2.0366783925061653E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.490819705022583     
 Born           1   5.5560696919537342E-002
 Born           2   2.0366783924142314E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.2497084547739865     
 Born           1   5.8385940949499497E-002
 Born           2   2.2690265018084042E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.818485761194102     
 Born           1   5.5560696919759948E-002
 Born           2   2.0366783926917723E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.490819705016596     
 Born           1   5.5560696919775401E-002
 Born           2   2.0366783924730876E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.812095990971464     
 Born           1   5.8385940949499546E-002
 Born           2   2.2690265019291656E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.2411113030214294     
 Born           1   5.5560696919538327E-002
 Born           2   2.0366783924644443E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.490819705025235     
 Born           1   5.5560696919764195E-002
 Born           2   2.0366783926238912E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4073394893098907     
 Born           1   5.5560696919536835E-002
 Born           2   2.0366783924607079E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.2497084547743720     
 Born           1   5.8385940949498588E-002
 Born           2   2.2690265019011512E-004
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   408.22332878204543     
 Born           1   7.8486550256635160E-003
 Born           2   1.4187581796801948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   386.12699979758827     
 Born           1   5.9590918453321769E-002
 Born           2   2.3518818687946839E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2996731139774864     
 Born           1   5.6656652017494993E-002
 Born           2   2.1096395912623619E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4581129747156982     
 Born           1   5.6656652017784630E-002
 Born           2   2.1096395911016674E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.608181357027432     
 Born           1   5.6656652017509121E-002
 Born           2   2.1096395912431759E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3085083059016833     
 Born           1   5.9590918453312679E-002
 Born           2   2.3518818689113066E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.920183437542123     
 Born           1   5.6656652017783367E-002
 Born           2   2.1096395911828096E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.608181357021373     
 Born           1   5.6656652017784748E-002
 Born           2   2.1096395913221784E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.913577840017938     
 Born           1   5.9590918453307898E-002
 Born           2   2.3518818690071100E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2996731139777733     
 Born           1   5.6656652017516719E-002
 Born           2   2.1096395912036320E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.608181357030157     
 Born           1   5.6656652017782083E-002
 Born           2   2.1096395912616409E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4581129747100050     
 Born           1   5.6656652017524511E-002
 Born           2   2.1096395912446265E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3085083059020617     
 Born           1   5.9590918453299231E-002
 Born           2   2.3518818689705206E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   461.91027413166756     
 Born           1   7.8486550256635160E-003
 Born           2   1.4187581796801948E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   386.12699979758827     
 Born           1   5.9590918453321769E-002
 Born           2   2.3518818687946839E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.2996731139774864     
 Born           1   5.6656652017494993E-002
 Born           2   2.1096395912623619E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4581129747156982     
 Born           1   5.6656652017784630E-002
 Born           2   2.1096395911016674E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.608181357027432     
 Born           1   5.6656652017509121E-002
 Born           2   2.1096395912431759E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.3085083059016833     
 Born           1   5.9590918453312679E-002
 Born           2   2.3518818689113066E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.920183437542123     
 Born           1   5.6656652017783367E-002
 Born           2   2.1096395911828096E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.608181357021373     
 Born           1   5.6656652017784748E-002
 Born           2   2.1096395913221784E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.913577840017938     
 Born           1   5.9590918453307898E-002
 Born           2   2.3518818690071100E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.2996731139777733     
 Born           1   5.6656652017516719E-002
 Born           2   2.1096395912036320E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.608181357030157     
 Born           1   5.6656652017782083E-002
 Born           2   2.1096395912616409E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4581129747100050     
 Born           1   5.6656652017524511E-002
 Born           2   2.1096395912446265E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.3085083059020617     
 Born           1   5.9590918453299231E-002
 Born           2   2.3518818689705206E-004
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   404.17162016073490     
 Born           1   6.8866845379384365E-003
 Born           2   1.2128878841473646E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   381.68484781823878     
 Born           1   6.0213598582004382E-002
 Born           2   2.4125717290203282E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2958831677533293     
 Born           1   5.7198096395488472E-002
 Born           2   2.1626839095038183E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4548643993153254     
 Born           1   5.7198096395765410E-002
 Born           2   2.1626839093953607E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.600753167764699     
 Born           1   5.7198096395496834E-002
 Born           2   2.1626839094346283E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3048700738026389     
 Born           1   6.0213598581990949E-002
 Born           2   2.4125717290656638E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.913797415588908     
 Born           1   5.7198096395756036E-002
 Born           2   2.1626839094956407E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.600753167758677     
 Born           1   5.7198096395766909E-002
 Born           2   2.1626839093999092E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.907040308062603     
 Born           1   6.0213598581994043E-002
 Born           2   2.4125717290339696E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2958831677536171     
 Born           1   5.7198096395483143E-002
 Born           2   2.1626839095398409E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.600753167767495     
 Born           1   5.7198096395766986E-002
 Born           2   2.1626839094138358E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4548643993095167     
 Born           1   5.7198096395493253E-002
 Born           2   2.1626839094236267E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3048700738030217     
 Born           1   6.0213598581989124E-002
 Born           2   2.4125717289477061E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   444.88108070894759     
 Born           1   6.8866845379384365E-003
 Born           2   1.2128878841473646E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   381.68484781823878     
 Born           1   6.0213598582004382E-002
 Born           2   2.4125717290203282E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.2958831677533293     
 Born           1   5.7198096395488472E-002
 Born           2   2.1626839095038183E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4548643993153254     
 Born           1   5.7198096395765410E-002
 Born           2   2.1626839093953607E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.600753167764699     
 Born           1   5.7198096395496834E-002
 Born           2   2.1626839094346283E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.3048700738026389     
 Born           1   6.0213598581990949E-002
 Born           2   2.4125717290656638E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.913797415588908     
 Born           1   5.7198096395756036E-002
 Born           2   2.1626839094956407E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.600753167758677     
 Born           1   5.7198096395766909E-002
 Born           2   2.1626839093999092E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.907040308062603     
 Born           1   6.0213598581994043E-002
 Born           2   2.4125717290339696E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.2958831677536171     
 Born           1   5.7198096395483143E-002
 Born           2   2.1626839095398409E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.600753167767495     
 Born           1   5.7198096395766986E-002
 Born           2   2.1626839094138358E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4548643993095167     
 Born           1   5.7198096395493253E-002
 Born           2   2.1626839094236267E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.3048700738030217     
 Born           1   6.0213598581989124E-002
 Born           2   2.4125717289477061E-004
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   397.63536550922703     
 Born           1   6.2015728218799450E-003
 Born           2   1.0503034187421382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   374.50643914114266     
 Born           1   6.0129662459037288E-002
 Born           2   2.4443303563085564E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2201835824648697     
 Born           1   5.7069439708871884E-002
 Born           2   2.1898145138462728E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3893108733193769     
 Born           1   5.7069439709148816E-002
 Born           2   2.1898145139465119E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.449397776625391     
 Born           1   5.7069439708865209E-002
 Born           2   2.1898145139220233E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2292142792129859     
 Born           1   6.0129662459036330E-002
 Born           2   2.4443303562790152E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.782750091352860     
 Born           1   5.7069439709147247E-002
 Born           2   2.1898145138136293E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.449397776619474     
 Born           1   5.7069439709154186E-002
 Born           2   2.1898145138794588E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.775923927525227     
 Born           1   6.0129662459050222E-002
 Born           2   2.4443303562429877E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2201835824651486     
 Born           1   5.7069439708873786E-002
 Born           2   2.1898145137964100E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.449397776628187     
 Born           1   5.7069439709149419E-002
 Born           2   2.1898145138636279E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3893108733135380     
 Born           1   5.7069439708867319E-002
 Born           2   2.1898145138533445E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2292142792133429     
 Born           1   6.0129662459045302E-002
 Born           2   2.4443303562542661E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   433.41926717925162     
 Born           1   6.2015728218799450E-003
 Born           2   1.0503034187421382E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   374.50643914114266     
 Born           1   6.0129662459037288E-002
 Born           2   2.4443303563085564E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.2201835824648697     
 Born           1   5.7069439708871884E-002
 Born           2   2.1898145138462728E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3893108733193769     
 Born           1   5.7069439709148816E-002
 Born           2   2.1898145139465119E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.449397776625391     
 Born           1   5.7069439708865209E-002
 Born           2   2.1898145139220233E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.2292142792129859     
 Born           1   6.0129662459036330E-002
 Born           2   2.4443303562790152E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.782750091352860     
 Born           1   5.7069439709147247E-002
 Born           2   2.1898145138136293E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.449397776619474     
 Born           1   5.7069439709154186E-002
 Born           2   2.1898145138794588E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.775923927525227     
 Born           1   6.0129662459050222E-002
 Born           2   2.4443303562429877E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.2201835824651486     
 Born           1   5.7069439708873786E-002
 Born           2   2.1898145137964100E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.449397776628187     
 Born           1   5.7069439709149419E-002
 Born           2   2.1898145138636279E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3893108733135380     
 Born           1   5.7069439708867319E-002
 Born           2   2.1898145138533445E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.2292142792133429     
 Born           1   6.0129662459045302E-002
 Born           2   2.4443303562542661E-004
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   388.26377822406744     
 Born           1   5.7297627226060664E-003
 Born           2   9.2395911029802066E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   364.81248767174310     
 Born           1   5.9350175769373653E-002
 Born           2   2.4456585321450396E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0773667775969251     
 Born           1   5.6283870850789015E-002
 Born           2   2.1897615245635108E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2656027775678735     
 Born           1   5.6283870851067216E-002
 Born           2   2.1897615247677793E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.163698584082599     
 Born           1   5.6283870850794240E-002
 Born           2   2.1897615247148296E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0863319024975633     
 Born           1   5.9350175769358207E-002
 Born           2   2.4456585323447925E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.535339775220507     
 Born           1   5.6283870851069936E-002
 Born           2   2.1897615247342653E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.163698584076879     
 Born           1   5.6283870851065912E-002
 Born           2   2.1897615247549966E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.528530044463935     
 Born           1   5.9350175769360920E-002
 Born           2   2.4456585322801718E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0773667775972022     
 Born           1   5.6283870850799299E-002
 Born           2   2.1897615246256721E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.163698584085395     
 Born           1   5.6283870851066120E-002
 Born           2   2.1897615246228375E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2656027775620977     
 Born           1   5.6283870850799111E-002
 Born           2   2.1897615245584549E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0863319024979239     
 Born           1   5.9350175769359734E-002
 Born           2   2.4456585322812029E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   425.48534444168973     
 Born           1   5.7297627226060664E-003
 Born           2   9.2395911029802066E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   364.81248767174310     
 Born           1   5.9350175769373653E-002
 Born           2   2.4456585321450396E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.0773667775969251     
 Born           1   5.6283870850789015E-002
 Born           2   2.1897615245635108E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2656027775678735     
 Born           1   5.6283870851067216E-002
 Born           2   2.1897615247677793E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.163698584082599     
 Born           1   5.6283870850794240E-002
 Born           2   2.1897615247148296E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.0863319024975633     
 Born           1   5.9350175769358207E-002
 Born           2   2.4456585323447925E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.535339775220507     
 Born           1   5.6283870851069936E-002
 Born           2   2.1897615247342653E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.163698584076879     
 Born           1   5.6283870851065912E-002
 Born           2   2.1897615247549966E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.528530044463935     
 Born           1   5.9350175769360920E-002
 Born           2   2.4456585322801718E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.0773667775972022     
 Born           1   5.6283870850799299E-002
 Born           2   2.1897615246256721E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.163698584085395     
 Born           1   5.6283870851066120E-002
 Born           2   2.1897615246228375E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2656027775620977     
 Born           1   5.6283870850799111E-002
 Born           2   2.1897615245584549E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.0863319024979239     
 Born           1   5.9350175769359734E-002
 Born           2   2.4456585322812029E-004
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   376.29610425881958     
 Born           1   5.4142633048043648E-003
 Born           2   8.2735643030375241E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   353.41739211291923     
 Born           1   5.8030306557883278E-002
 Born           2   2.4211790729133904E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8865229409132036     
 Born           1   5.4990941130376683E-002
 Born           2   2.1667299007100644E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1002787504586298     
 Born           1   5.4990941130663606E-002
 Born           2   2.1667299007889306E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.781856828351286     
 Born           1   5.4990941130376648E-002
 Born           2   2.1667299008863689E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8953339935436091     
 Born           1   5.8030306557880530E-002
 Born           2   2.4211790730352932E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.204652027768658     
 Born           1   5.4990941130660678E-002
 Born           2   2.1667299008281679E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.781856828345786     
 Born           1   5.4990941130661018E-002
 Born           2   2.1667299008099787E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.197930027467534     
 Born           1   5.8030306557869282E-002
 Born           2   2.4211790730694989E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8865229409134860     
 Born           1   5.4990941130382325E-002
 Born           2   2.1667299007149332E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.781856828354048     
 Born           1   5.4990941130662149E-002
 Born           2   2.1667299007732134E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1002787504529774     
 Born           1   5.4990941130383726E-002
 Born           2   2.1667299007802730E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8953339935439413     
 Born           1   5.8030306557870386E-002
 Born           2   2.4211790730389426E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   419.80292220532601     
 Born           1   5.4142633048043648E-003
 Born           2   8.2735643030375241E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   353.41739211291923     
 Born           1   5.8030306557883278E-002
 Born           2   2.4211790729133904E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8865229409132036     
 Born           1   5.4990941130376683E-002
 Born           2   2.1667299007100644E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1002787504586298     
 Born           1   5.4990941130663606E-002
 Born           2   2.1667299007889306E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.781856828351286     
 Born           1   5.4990941130376648E-002
 Born           2   2.1667299008863689E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8953339935436091     
 Born           1   5.8030306557880530E-002
 Born           2   2.4211790730352932E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.204652027768658     
 Born           1   5.4990941130660678E-002
 Born           2   2.1667299008281679E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.781856828345786     
 Born           1   5.4990941130661018E-002
 Born           2   2.1667299008099787E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.197930027467534     
 Born           1   5.8030306557869282E-002
 Born           2   2.4211790730694989E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8865229409134860     
 Born           1   5.4990941130382325E-002
 Born           2   2.1667299007149332E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.781856828354048     
 Born           1   5.4990941130662149E-002
 Born           2   2.1667299007732134E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1002787504529774     
 Born           1   5.4990941130383726E-002
 Born           2   2.1667299007802730E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8953339935439413     
 Born           1   5.8030306557870386E-002
 Born           2   2.4211790730389426E-004
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   362.64596020967997     
 Born           1   5.2086760038558902E-003
 Born           2   7.5490636306781327E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   341.52927627996291     
 Born           1   5.6417858567153201E-002
 Born           2   2.3799176770187118E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6750431060448614     
 Born           1   5.3427218288515634E-002
 Born           2   2.1288455278180621E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9170701645078907     
 Born           1   5.3427218288776814E-002
 Born           2   2.1288455279022805E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.358690557877681     
 Born           1   5.3427218288512018E-002
 Born           2   2.1288455278414698E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6836475667584700     
 Born           1   5.6417858567169535E-002
 Born           2   2.3799176768998063E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8381654716727525     
 Born           1   5.3427218288776432E-002
 Born           2   2.1288455279017929E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.358690557872405     
 Born           1   5.3427218288782129E-002
 Born           2   2.1288455278780806E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8315761674762161     
 Born           1   5.6417858567161146E-002
 Born           2   2.3799176769950109E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6750431060451243     
 Born           1   5.3427218288510596E-002
 Born           2   2.1288455277588216E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.358690557880376     
 Born           1   5.3427218288793432E-002
 Born           2   2.1288455278279728E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9170701645023760     
 Born           1   5.3427218288514239E-002
 Born           2   2.1288455277823659E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6836475667587703     
 Born           1   5.6417858567156733E-002
 Born           2   2.3799176770632349E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   415.61814506465998     
 Born           1   5.2086760038558902E-003
 Born           2   7.5490636306781327E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   341.52927627996291     
 Born           1   5.6417858567153201E-002
 Born           2   2.3799176770187118E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6750431060448614     
 Born           1   5.3427218288515634E-002
 Born           2   2.1288455278180621E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9170701645078907     
 Born           1   5.3427218288776814E-002
 Born           2   2.1288455279022805E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.358690557877681     
 Born           1   5.3427218288512018E-002
 Born           2   2.1288455278414698E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6836475667584700     
 Born           1   5.6417858567169535E-002
 Born           2   2.3799176768998063E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.8381654716727525     
 Born           1   5.3427218288776432E-002
 Born           2   2.1288455279017929E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.358690557872405     
 Born           1   5.3427218288782129E-002
 Born           2   2.1288455278780806E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.8315761674762161     
 Born           1   5.6417858567161146E-002
 Born           2   2.3799176769950109E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6750431060451243     
 Born           1   5.3427218288510596E-002
 Born           2   2.1288455277588216E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.358690557880376     
 Born           1   5.3427218288793432E-002
 Born           2   2.1288455278279728E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9170701645023760     
 Born           1   5.3427218288514239E-002
 Born           2   2.1288455277823659E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6836475667587703     
 Born           1   5.6417858567156733E-002
 Born           2   2.3799176770632349E-004
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   348.62705604738966     
 Born           1   5.0780170843367648E-003
 Born           2   7.0199469802306929E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   330.39892780694646     
 Born           1   5.4777372037975974E-002
 Born           2   2.3322808364060248E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4706997680888856     
 Born           1   5.1844182704851666E-002
 Born           2   2.0854454136413827E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7400396139554983     
 Born           1   5.1844182705131005E-002
 Born           2   2.0854454136739220E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.949784463664781     
 Born           1   5.1844182704856530E-002
 Born           2   2.0854454136016678E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4790848178058678     
 Born           1   5.4777372037970132E-002
 Born           2   2.3322808364288318E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4840234587863641     
 Born           1   5.1844182705133753E-002
 Born           2   2.0854454136546126E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.949784463659718     
 Born           1   5.1844182705124447E-002
 Born           2   2.0854454137084332E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4775819451401109     
 Born           1   5.4777372037968508E-002
 Born           2   2.3322808363931654E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4706997680891361     
 Born           1   5.1844182704860485E-002
 Born           2   2.0854454135952835E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.949784463667379     
 Born           1   5.1844182705133510E-002
 Born           2   2.0854454136947259E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7400396139501124     
 Born           1   5.1844182704851395E-002
 Born           2   2.0854454137234104E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4790848178061706     
 Born           1   5.4777372037972782E-002
 Born           2   2.3322808363796988E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   412.50813681160645     
 Born           1   5.0780170843367648E-003
 Born           2   7.0199469802306929E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   330.39892780694646     
 Born           1   5.4777372037975974E-002
 Born           2   2.3322808364060248E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4706997680888856     
 Born           1   5.1844182704851666E-002
 Born           2   2.0854454136413827E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7400396139554983     
 Born           1   5.1844182705131005E-002
 Born           2   2.0854454136739220E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.949784463664781     
 Born           1   5.1844182704856530E-002
 Born           2   2.0854454136016678E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4790848178058678     
 Born           1   5.4777372037970132E-002
 Born           2   2.3322808364288318E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.4840234587863641     
 Born           1   5.1844182705133753E-002
 Born           2   2.0854454136546126E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.949784463659718     
 Born           1   5.1844182705124447E-002
 Born           2   2.0854454137084332E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.4775819451401109     
 Born           1   5.4777372037968508E-002
 Born           2   2.3322808363931654E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4706997680891361     
 Born           1   5.1844182704860485E-002
 Born           2   2.0854454135952835E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.949784463667379     
 Born           1   5.1844182705133510E-002
 Born           2   2.0854454136947259E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7400396139501124     
 Born           1   5.1844182704851395E-002
 Born           2   2.0854454137234104E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4790848178061706     
 Born           1   5.4777372037972782E-002
 Born           2   2.3322808363796988E-004
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   335.55633698613065     
 Born           1   4.9975601077666045E-003
 Born           2   6.6495628741770041E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   321.05492882169079     
 Born           1   5.3332702373796524E-002
 Born           2   2.2875292588439293E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2961155208791180     
 Born           1   5.0454007861670779E-002
 Born           2   2.0448211733553240E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5887881884094126     
 Born           1   5.0454007861956675E-002
 Born           2   2.0448211733044568E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.600418122207628     
 Born           1   5.0454007861665484E-002
 Born           2   2.0448211734020089E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3043027292212468     
 Born           1   5.3332702373805364E-002
 Born           2   2.2875292586711302E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1814442681022150     
 Born           1   5.0454007861944310E-002
 Born           2   2.0448211732871022E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.600418122202784     
 Born           1   5.0454007861946593E-002
 Born           2   2.0448211733077582E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1751392874775810     
 Born           1   5.3332702373797079E-002
 Born           2   2.2875292587001616E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2961155208793480     
 Born           1   5.0454007861666143E-002
 Born           2   2.0448211733756390E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.600418122210186     
 Born           1   5.0454007861945066E-002
 Born           2   2.0448211733020027E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5887881884041750     
 Born           1   5.0454007861669925E-002
 Born           2   2.0448211733689020E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3043027292215470     
 Born           1   5.3332702373798342E-002
 Born           2   2.2875292586901864E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   410.24850416923647     
 Born           1   4.9975601077666045E-003
 Born           2   6.6495628741770041E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   321.05492882169079     
 Born           1   5.3332702373796524E-002
 Born           2   2.2875292588439293E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.2961155208791180     
 Born           1   5.0454007861670779E-002
 Born           2   2.0448211733553240E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.5887881884094126     
 Born           1   5.0454007861956675E-002
 Born           2   2.0448211733044568E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.600418122207628     
 Born           1   5.0454007861665484E-002
 Born           2   2.0448211734020089E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.3043027292212468     
 Born           1   5.3332702373805364E-002
 Born           2   2.2875292586711302E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.1814442681022150     
 Born           1   5.0454007861944310E-002
 Born           2   2.0448211732871022E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.600418122202784     
 Born           1   5.0454007861946593E-002
 Born           2   2.0448211733077582E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.1751392874775810     
 Born           1   5.3332702373797079E-002
 Born           2   2.2875292587001616E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.2961155208793480     
 Born           1   5.0454007861666143E-002
 Born           2   2.0448211733756390E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.600418122210186     
 Born           1   5.0454007861945066E-002
 Born           2   2.0448211733020027E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.5887881884041750     
 Born           1   5.0454007861669925E-002
 Born           2   2.0448211733689020E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.3043027292215470     
 Born           1   5.3332702373798342E-002
 Born           2   2.2875292586901864E-004
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   324.47558994598955     
 Born           1   4.9508741960446068E-003
 Born           2   6.4103454310429780E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   314.20950896371943     
 Born           1   5.2244067372443428E-002
 Born           2   2.2525698885240975E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1669346997784382     
 Born           1   4.9408161437083098E-002
 Born           2   2.0131468831236291E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4768710473625575     
 Born           1   4.9408161437356241E-002
 Born           2   2.0131468831500345E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.341905325732601     
 Born           1   4.9408161437080801E-002
 Born           2   2.0131468831354968E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1749707578027060     
 Born           1   5.2244067372445392E-002
 Born           2   2.2525698884951945E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9575502148204613     
 Born           1   4.9408161437353569E-002
 Born           2   2.0131468831838037E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.341905325727877     
 Born           1   4.9408161437362763E-002
 Born           2   2.0131468831125905E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9513509650265135     
 Born           1   5.2244067372443630E-002
 Born           2   2.2525698885182899E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1669346997786789     
 Born           1   4.9408161437085485E-002
 Born           2   2.0131468831449678E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.341905325735102     
 Born           1   4.9408161437358822E-002
 Born           2   2.0131468832043449E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4768710473574131     
 Born           1   4.9408161437078310E-002
 Born           2   2.0131468831560649E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1749707578029822     
 Born           1   5.2244067372440459E-002
 Born           2   2.2525698885291731E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   408.72760103475377     
 Born           1   4.9508741960446068E-003
 Born           2   6.4103454310429780E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   314.20950896371943     
 Born           1   5.2244067372443428E-002
 Born           2   2.2525698885240975E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.1669346997784382     
 Born           1   4.9408161437083098E-002
 Born           2   2.0131468831236291E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.4768710473625575     
 Born           1   4.9408161437356241E-002
 Born           2   2.0131468831500345E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.341905325732601     
 Born           1   4.9408161437080801E-002
 Born           2   2.0131468831354968E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.1749707578027060     
 Born           1   5.2244067372445392E-002
 Born           2   2.2525698884951945E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.9575502148204613     
 Born           1   4.9408161437353569E-002
 Born           2   2.0131468831838037E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.341905325727877     
 Born           1   4.9408161437362763E-002
 Born           2   2.0131468831125905E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.9513509650265135     
 Born           1   5.2244067372443630E-002
 Born           2   2.2525698885182899E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.1669346997786789     
 Born           1   4.9408161437085485E-002
 Born           2   2.0131468831449678E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.341905325735102     
 Born           1   4.9408161437358822E-002
 Born           2   2.0131468832043449E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.4768710473574131     
 Born           1   4.9408161437078310E-002
 Born           2   2.0131468831560649E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.1749707578029822     
 Born           1   5.2244067372440459E-002
 Born           2   2.2525698885291731E-004
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   316.06523471588616     
 Born           1   4.9279008859198156E-003
 Born           2   6.2834236226190178E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   310.28539429968492     
 Born           1   5.1610200882140196E-002
 Born           2   2.2318164771653492E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0924856928266093     
 Born           1   4.8799764212817634E-002
 Born           2   1.9943625133732519E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4123710272867553     
 Born           1   4.8799764213092317E-002
 Born           2   1.9943625133472115E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.192918628393498     
 Born           1   4.8799764212822352E-002
 Born           2   1.9943625133583953E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1004330696268871     
 Born           1   5.1610200882134437E-002
 Born           2   2.2318164772657456E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8285146478880367     
 Born           1   4.8799764213096647E-002
 Born           2   1.9943625133232159E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.192918628388858     
 Born           1   4.8799764213091040E-002
 Born           2   1.9943625133511501E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8223778848429344     
 Born           1   5.1610200882138746E-002
 Born           2   2.2318164771462277E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0924856928268500     
 Born           1   4.8799764212823067E-002
 Born           2   1.9943625133021417E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.192918628395981     
 Born           1   4.8799764213092033E-002
 Born           2   1.9943625134707460E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4123710272816723     
 Born           1   4.8799764212821096E-002
 Born           2   1.9943625134137772E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1004330696271687     
 Born           1   5.1610200882135082E-002
 Born           2   2.2318164771669452E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   407.89394186751815     
 Born           1   4.9279008859198156E-003
 Born           2   6.2834236226190178E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   310.28539429968492     
 Born           1   5.1610200882140196E-002
 Born           2   2.2318164771653492E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.0924856928266093     
 Born           1   4.8799764212817634E-002
 Born           2   1.9943625133732519E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.4123710272867553     
 Born           1   4.8799764213092317E-002
 Born           2   1.9943625133472115E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.192918628393498     
 Born           1   4.8799764212822352E-002
 Born           2   1.9943625133583953E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.1004330696268871     
 Born           1   5.1610200882134437E-002
 Born           2   2.2318164772657456E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.8285146478880367     
 Born           1   4.8799764213096647E-002
 Born           2   1.9943625133232159E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.192918628388858     
 Born           1   4.8799764213091040E-002
 Born           2   1.9943625133511501E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.8223778848429344     
 Born           1   5.1610200882138746E-002
 Born           2   2.2318164771462277E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.0924856928268500     
 Born           1   4.8799764212823067E-002
 Born           2   1.9943625133021417E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.192918628395981     
 Born           1   4.8799764213092033E-002
 Born           2   1.9943625134707460E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.4123710272816723     
 Born           1   4.8799764212821096E-002
 Born           2   1.9943625134137772E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.1004330696271687     
 Born           1   5.1610200882135082E-002
 Born           2   2.2318164771669452E-004
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   316.69384799654682     
 Born           1   4.8596751482205946E-003
 Born           2   5.8500738939080822E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   295.11007173058437     
 Born           1   4.9102525077182768E-002
 Born           2   2.1474073431756123E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8024200209361210     
 Born           1   4.6396069419366144E-002
 Born           2   1.9180690192719318E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1610661732698571     
 Born           1   4.6396069419634887E-002
 Born           2   1.9180690192317209E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6124324756968438     
 Born           1   4.6396069419367560E-002
 Born           2   1.9180690192755934E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8100125971117835     
 Born           1   4.9102525077178591E-002
 Born           2   2.1474073431816627E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3257601628964473     
 Born           1   4.6396069419630169E-002
 Born           2   1.9180690192654093E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6124324756924757     
 Born           1   4.6396069419632077E-002
 Born           2   1.9180690192328000E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3198760321089793     
 Born           1   4.9102525077177883E-002
 Born           2   2.1474073431616730E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8024200209363537     
 Born           1   4.6396069419364777E-002
 Born           2   1.9180690192823971E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6124324756992046     
 Born           1   4.6396069419635116E-002
 Born           2   1.9180690192387262E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1610661732650103     
 Born           1   4.6396069419368642E-002
 Born           2   1.9180690192314195E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8100125971120411     
 Born           1   4.9102525077177717E-002
 Born           2   2.1474073431355402E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   404.85098783425235     
 Born           1   4.8596751482205946E-003
 Born           2   5.8500738939080822E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   295.11007173058437     
 Born           1   4.9102525077182768E-002
 Born           2   2.1474073431756123E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.8024200209361210     
 Born           1   4.6396069419366144E-002
 Born           2   1.9180690192719318E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.1610661732698571     
 Born           1   4.6396069419634887E-002
 Born           2   1.9180690192317209E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.6124324756968438     
 Born           1   4.6396069419367560E-002
 Born           2   1.9180690192755934E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.8100125971117835     
 Born           1   4.9102525077178591E-002
 Born           2   2.1474073431816627E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.3257601628964473     
 Born           1   4.6396069419630169E-002
 Born           2   1.9180690192654093E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.6124324756924757     
 Born           1   4.6396069419632077E-002
 Born           2   1.9180690192328000E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.3198760321089793     
 Born           1   4.9102525077177883E-002
 Born           2   2.1474073431616730E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.8024200209363537     
 Born           1   4.6396069419364777E-002
 Born           2   1.9180690192823971E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.6124324756992046     
 Born           1   4.6396069419635116E-002
 Born           2   1.9180690192387262E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.1610661732650103     
 Born           1   4.6396069419368642E-002
 Born           2   1.9180690192314195E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.8100125971120411     
 Born           1   4.9102525077177717E-002
 Born           2   2.1474073431355402E-004
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   311.45182252420904     
 Born           1   4.7803140799496545E-003
 Born           2   4.8650410409452513E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   244.96497516647580     
 Born           1   4.0363968146323509E-002
 Born           2   1.8343779391533113E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8288710908457522     
 Born           1   3.8046408674158788E-002
 Born           2   1.6359861222200634E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3175923929394258     
 Born           1   3.8046408674391387E-002
 Born           2   1.6359861221879228E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6640636265166142     
 Born           1   3.8046408674159177E-002
 Born           2   1.6359861222045246E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8351927055294328     
 Born           1   4.0363968146322933E-002
 Born           2   1.8343779391508349E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6382718740259730     
 Born           1   3.8046408674389888E-002
 Born           2   1.6359861221875363E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6640636265131850     
 Born           1   3.8046408674390630E-002
 Born           2   1.6359861222287194E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6333148467995109     
 Born           1   4.0363968146323127E-002
 Born           2   1.8343779391156173E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8288710908459236     
 Born           1   3.8046408674160100E-002
 Born           2   1.6359861221512841E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6640636265185904     
 Born           1   3.8046408674395980E-002
 Born           2   1.6359861221784550E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3175923929353481     
 Born           1   3.8046408674155908E-002
 Born           2   1.6359861222140653E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8351927055296304     
 Born           1   4.0363968146324591E-002
 Born           2   1.8343779390932055E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   395.40848433605618     
 Born           1   4.7803140799496545E-003
 Born           2   4.8650410409452513E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   244.96497516647580     
 Born           1   4.0363968146323509E-002
 Born           2   1.8343779391533113E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.8288710908457522     
 Born           1   3.8046408674158788E-002
 Born           2   1.6359861222200634E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.3175923929394258     
 Born           1   3.8046408674391387E-002
 Born           2   1.6359861221879228E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.6640636265166142     
 Born           1   3.8046408674159177E-002
 Born           2   1.6359861222045246E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.8351927055294328     
 Born           1   4.0363968146322933E-002
 Born           2   1.8343779391508349E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.6382718740259730     
 Born           1   3.8046408674389888E-002
 Born           2   1.6359861221875363E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.6640636265131850     
 Born           1   3.8046408674390630E-002
 Born           2   1.6359861222287194E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.6333148467995109     
 Born           1   4.0363968146323127E-002
 Born           2   1.8343779391156173E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.8288710908459236     
 Born           1   3.8046408674160100E-002
 Born           2   1.6359861221512841E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.6640636265185904     
 Born           1   3.8046408674395980E-002
 Born           2   1.6359861221784550E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.3175923929353481     
 Born           1   3.8046408674155908E-002
 Born           2   1.6359861222140653E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.8351927055296304     
 Born           1   4.0363968146324591E-002
 Born           2   1.8343779390932055E-004
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   254.33602778695018     
 Born           1   4.8166304298801425E-003
 Born           2   4.3913049857861130E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   200.52696830790742     
 Born           1   3.2218190523074550E-002
 Born           2   1.5258497009861343E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9562717963424863     
 Born           1   3.0287185318487637E-002
 Born           2   1.3586598782674021E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5615620153987249     
 Born           1   3.0287185318684021E-002
 Born           2   1.3586598782287167E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9176434569693290     
 Born           1   3.0287185318486058E-002
 Born           2   1.3586598782653247E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9613718620021419     
 Born           1   3.2218190523071150E-002
 Born           2   1.5258497010209803E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1256692288435470     
 Born           1   3.0287185318682457E-002
 Born           2   1.3586598782430054E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9176434569666423     
 Born           1   3.0287185318685444E-002
 Born           2   1.3586598782168398E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1216246503470986     
 Born           1   3.2218190523071434E-002
 Born           2   1.5258497010515971E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9562717963426146     
 Born           1   3.0287185318482519E-002
 Born           2   1.3586598782850025E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9176434569709544     
 Born           1   3.0287185318679358E-002
 Born           2   1.3586598782957117E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5615620153953689     
 Born           1   3.0287185318486249E-002
 Born           2   1.3586598782655286E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9613718620022897     
 Born           1   3.2218190523072447E-002
 Born           2   1.5258497009834951E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   385.99343993522166     
 Born           1   4.8166304298801425E-003
 Born           2   4.3913049857861130E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   200.52696830790742     
 Born           1   3.2218190523074550E-002
 Born           2   1.5258497009861343E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9562717963424863     
 Born           1   3.0287185318487637E-002
 Born           2   1.3586598782674021E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5615620153987249     
 Born           1   3.0287185318684021E-002
 Born           2   1.3586598782287167E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9176434569693290     
 Born           1   3.0287185318486058E-002
 Born           2   1.3586598782653247E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9613718620021419     
 Born           1   3.2218190523071150E-002
 Born           2   1.5258497010209803E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1256692288435470     
 Born           1   3.0287185318682457E-002
 Born           2   1.3586598782430054E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9176434569666423     
 Born           1   3.0287185318685444E-002
 Born           2   1.3586598782168398E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1216246503470986     
 Born           1   3.2218190523071434E-002
 Born           2   1.5258497010515971E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9562717963426146     
 Born           1   3.0287185318482519E-002
 Born           2   1.3586598782850025E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9176434569709544     
 Born           1   3.0287185318679358E-002
 Born           2   1.3586598782957117E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5615620153953689     
 Born           1   3.0287185318486249E-002
 Born           2   1.3586598782655286E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9613718620022897     
 Born           1   3.2218190523072447E-002
 Born           2   1.5258497009834951E-004
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   198.77568375709686     
 Born           1   4.7187640004377317E-003
 Born           2   4.0876001472581302E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   202.88489055821401     
 Born           1   3.1532498013812048E-002
 Born           2   1.5165852034554475E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8419187302719910     
 Born           1   2.9606369888087857E-002
 Born           2   1.3497354707951950E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4625081895036667     
 Born           1   2.9606369888274763E-002
 Born           2   1.3497354708018165E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6888831061411755     
 Born           1   2.9606369888079031E-002
 Born           2   1.3497354707821775E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8469645734915972     
 Born           1   3.1532498013813130E-002
 Born           2   1.5165852034675431E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9275694801717513     
 Born           1   2.9606369888274836E-002
 Born           2   1.3497354708172100E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6888831061385519     
 Born           1   2.9606369888277875E-002
 Born           2   1.3497354707542729E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9235390885496528     
 Born           1   3.1532498013811153E-002
 Born           2   1.5165852034531592E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8419187302721203     
 Born           1   2.9606369888082427E-002
 Born           2   1.3497354708134467E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6888831061428009     
 Born           1   2.9606369888277664E-002
 Born           2   1.3497354708511022E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4625081895003080     
 Born           1   2.9606369888088575E-002
 Born           2   1.3497354707689104E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8469645734917410     
 Born           1   3.1532498013812901E-002
 Born           2   1.5165852034469443E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   381.86796448406392     
 Born           1   4.7187640004377317E-003
 Born           2   4.0876001472581302E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   202.88489055821401     
 Born           1   3.1532498013812048E-002
 Born           2   1.5165852034554475E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8419187302719910     
 Born           1   2.9606369888087857E-002
 Born           2   1.3497354707951950E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4625081895036667     
 Born           1   2.9606369888274763E-002
 Born           2   1.3497354708018165E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6888831061411755     
 Born           1   2.9606369888079031E-002
 Born           2   1.3497354707821775E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8469645734915972     
 Born           1   3.1532498013813130E-002
 Born           2   1.5165852034675431E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9275694801717513     
 Born           1   2.9606369888274836E-002
 Born           2   1.3497354708172100E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6888831061385519     
 Born           1   2.9606369888277875E-002
 Born           2   1.3497354707542729E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9235390885496528     
 Born           1   3.1532498013811153E-002
 Born           2   1.5165852034531592E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8419187302721203     
 Born           1   2.9606369888082427E-002
 Born           2   1.3497354708134467E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6888831061428009     
 Born           1   2.9606369888277664E-002
 Born           2   1.3497354708511022E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4625081895003080     
 Born           1   2.9606369888088575E-002
 Born           2   1.3497354707689104E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8469645734917410     
 Born           1   3.1532498013812901E-002
 Born           2   1.5165852034469443E-004
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   197.69514126242646     
 Born           1   4.4983016579823211E-003
 Born           2   3.5748072454912753E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   226.94327849511018     
 Born           1   3.3636660093573689E-002
 Born           2   1.6344256976940429E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9741286690393349     
 Born           1   3.1548150316261368E-002
 Born           2   1.4542819014561279E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5771095785171663     
 Born           1   3.1548150316471894E-002
 Born           2   1.4542819015197540E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9537318741944967     
 Born           1   3.1548150316259412E-002
 Born           2   1.4542819014177211E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9796033731999190     
 Born           1   3.3636660093572107E-002
 Born           2   1.6344256976714061E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1570351919403308     
 Born           1   3.1548150316470736E-002
 Born           2   1.4542819014889979E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9537318741917451     
 Born           1   3.1548150316474920E-002
 Born           2   1.4542819015081205E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1526239563271101     
 Born           1   3.3636660093570463E-002
 Born           2   1.6344256976721173E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9741286690394668     
 Born           1   3.1548150316262485E-002
 Born           2   1.4542819014161981E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9537318741962810     
 Born           1   3.1548150316471166E-002
 Born           2   1.4542819014976889E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5771095785134874     
 Born           1   3.1548150316259981E-002
 Born           2   1.4542819014569280E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9796033732000553     
 Born           1   3.3636660093570615E-002
 Born           2   1.6344256976602659E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   378.20969900500722     
 Born           1   4.4983016579823211E-003
 Born           2   3.5748072454912753E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   226.94327849511018     
 Born           1   3.3636660093573689E-002
 Born           2   1.6344256976940429E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9741286690393349     
 Born           1   3.1548150316261368E-002
 Born           2   1.4542819014561279E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5771095785171663     
 Born           1   3.1548150316471894E-002
 Born           2   1.4542819015197540E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9537318741944967     
 Born           1   3.1548150316259412E-002
 Born           2   1.4542819014177211E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9796033731999190     
 Born           1   3.3636660093572107E-002
 Born           2   1.6344256976714061E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1570351919403308     
 Born           1   3.1548150316470736E-002
 Born           2   1.4542819014889979E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9537318741917451     
 Born           1   3.1548150316474920E-002
 Born           2   1.4542819015081205E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1526239563271101     
 Born           1   3.3636660093570463E-002
 Born           2   1.6344256976721173E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9741286690394668     
 Born           1   3.1548150316262485E-002
 Born           2   1.4542819014161981E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9537318741962810     
 Born           1   3.1548150316471166E-002
 Born           2   1.4542819014976889E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5771095785134874     
 Born           1   3.1548150316259981E-002
 Born           2   1.4542819014569280E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9796033732000553     
 Born           1   3.3636660093570615E-002
 Born           2   1.6344256976602659E-004
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   222.42131121977206     
 Born           1   4.2922873745590215E-003
 Born           2   3.0460269193722901E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   252.66738125375323     
 Born           1   3.5889256196649053E-002
 Born           2   1.7592774880333462E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1186977931958326     
 Born           1   3.3629260778986411E-002
 Born           2   1.5650752201780849E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7024216386881439     
 Born           1   3.3629260779228301E-002
 Born           2   1.5650752201456115E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2433278453040968     
 Born           1   3.3629260778987993E-002
 Born           2   1.5650752201451699E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1246301840641135     
 Born           1   3.5889256196654375E-002
 Born           2   1.7592774880118334E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4079379785037451     
 Born           1   3.3629260779226462E-002
 Born           2   1.5650752201719990E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2433278453012457     
 Born           1   3.3629260779228405E-002
 Born           2   1.5650752201180879E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4031215223318512     
 Born           1   3.5889256196654201E-002
 Born           2   1.7592774880211944E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1186977931959667     
 Born           1   3.3629260778990651E-002
 Born           2   1.5650752201481173E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2433278453060490     
 Born           1   3.3629260779223479E-002
 Born           2   1.5650752202167755E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7024216386840947     
 Born           1   3.3629260778993336E-002
 Born           2   1.5650752201193898E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1246301840642672     
 Born           1   3.5889256196647519E-002
 Born           2   1.7592774880454749E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   374.98051656145930     
 Born           1   4.2922873745590215E-003
 Born           2   3.0460269193722901E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   252.66738125375323     
 Born           1   3.5889256196649053E-002
 Born           2   1.7592774880333462E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1186977931958326     
 Born           1   3.3629260778986411E-002
 Born           2   1.5650752201780849E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7024216386881439     
 Born           1   3.3629260779228301E-002
 Born           2   1.5650752201456115E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2433278453040968     
 Born           1   3.3629260778987993E-002
 Born           2   1.5650752201451699E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1246301840641135     
 Born           1   3.5889256196654375E-002
 Born           2   1.7592774880118334E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4079379785037451     
 Born           1   3.3629260779226462E-002
 Born           2   1.5650752201719990E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2433278453012457     
 Born           1   3.3629260779228405E-002
 Born           2   1.5650752201180879E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4031215223318512     
 Born           1   3.5889256196654201E-002
 Born           2   1.7592774880211944E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1186977931959667     
 Born           1   3.3629260778990651E-002
 Born           2   1.5650752201481173E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2433278453060490     
 Born           1   3.3629260779223479E-002
 Born           2   1.5650752202167755E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7024216386840947     
 Born           1   3.3629260778993336E-002
 Born           2   1.5650752201193898E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1246301840642672     
 Born           1   3.5889256196647519E-002
 Born           2   1.7592774880454749E-004
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   248.88061862246136     
 Born           1   4.1097257739190962E-003
 Born           2   2.5130099993813472E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   278.98675556516014     
 Born           1   3.8178416081122227E-002
 Born           2   1.8850419542675156E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2684248207916697     
 Born           1   3.5746229482600360E-002
 Born           2   1.6767011914339201E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8322022312093416     
 Born           1   3.5746229482854358E-002
 Born           2   1.6767011914765975E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5432452117027582     
 Born           1   3.5746229482596828E-002
 Born           2   1.6767011914350924E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2748204828666063     
 Born           1   3.8178416081123955E-002
 Born           2   1.8850419543087424E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6677792363841260     
 Born           1   3.5746229482852471E-002
 Born           2   1.6767011915103626E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5432452116997855     
 Born           1   3.5746229482852575E-002
 Born           2   1.6767011914683893E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6625538182596822     
 Born           1   3.8178416081121012E-002
 Born           2   1.8850419543014435E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2684248207918269     
 Born           1   3.5746229482596002E-002
 Born           2   1.6767011914861383E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5432452117048525     
 Born           1   3.5746229482855642E-002
 Born           2   1.6767011914484056E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8322022312049540     
 Born           1   3.5746229482594871E-002
 Born           2   1.6767011914615865E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2748204828667524     
 Born           1   3.8178416081124170E-002
 Born           2   1.8850419542574558E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   372.55441708467413     
 Born           1   4.1097257739190962E-003
 Born           2   2.5130099993813472E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   278.98675556516014     
 Born           1   3.8178416081122227E-002
 Born           2   1.8850419542675156E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.2684248207916697     
 Born           1   3.5746229482600360E-002
 Born           2   1.6767011914339201E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8322022312093416     
 Born           1   3.5746229482854358E-002
 Born           2   1.6767011914765975E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.5432452117027582     
 Born           1   3.5746229482596828E-002
 Born           2   1.6767011914350924E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.2748204828666063     
 Born           1   3.8178416081123955E-002
 Born           2   1.8850419543087424E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6677792363841260     
 Born           1   3.5746229482852471E-002
 Born           2   1.6767011915103626E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.5432452116997855     
 Born           1   3.5746229482852575E-002
 Born           2   1.6767011914683893E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6625538182596822     
 Born           1   3.8178416081121012E-002
 Born           2   1.8850419543014435E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.2684248207918269     
 Born           1   3.5746229482596002E-002
 Born           2   1.6767011914861383E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.5432452117048525     
 Born           1   3.5746229482855642E-002
 Born           2   1.6767011914484056E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8322022312049540     
 Born           1   3.5746229482594871E-002
 Born           2   1.6767011914615865E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.2748204828667524     
 Born           1   3.8178416081124170E-002
 Born           2   1.8850419542574558E-004
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   276.00724734851843     
 Born           1   3.9603897463573769E-003
 Born           2   1.9977717195655696E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   304.03372425353962     
 Born           1   4.0310452600294464E-002
 Born           2   2.0013335040163527E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4101619609198464     
 Born           1   3.7719508335892833E-002
 Born           2   1.7799364089537181E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9550553969969355     
 Born           1   3.7719508336171520E-002
 Born           2   1.7799364088897927E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8271490813650342     
 Born           1   3.7719508335899585E-002
 Born           2   1.7799364088990569E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4169871731575765     
 Born           1   4.0310452600299126E-002
 Born           2   2.0013335040411199E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9137434511305704     
 Born           1   3.7719508336175399E-002
 Born           2   1.7799364088736256E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8271490813619140     
 Born           1   3.7719508336170215E-002
 Born           2   1.7799364089191377E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9081398755205852     
 Born           1   4.0310452600287969E-002
 Born           2   2.0013335041071592E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4101619609200138     
 Born           1   3.7719508335896199E-002
 Born           2   1.7799364089467984E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8271490813672697     
 Born           1   3.7719508336177050E-002
 Born           2   1.7799364089328873E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9550553969922593     
 Born           1   3.7719508335897371E-002
 Born           2   1.7799364089480068E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4169871731577457     
 Born           1   4.0310452600292007E-002
 Born           2   2.0013335040415457E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   370.50594910363156     
 Born           1   3.9603897463573769E-003
 Born           2   1.9977717195655696E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   304.03372425353962     
 Born           1   4.0310452600294464E-002
 Born           2   2.0013335040163527E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.4101619609198464     
 Born           1   3.7719508335892833E-002
 Born           2   1.7799364089537181E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9550553969969355     
 Born           1   3.7719508336171520E-002
 Born           2   1.7799364088897927E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.8271490813650342     
 Born           1   3.7719508335899585E-002
 Born           2   1.7799364088990569E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.4169871731575765     
 Born           1   4.0310452600299126E-002
 Born           2   2.0013335040411199E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.9137434511305704     
 Born           1   3.7719508336175399E-002
 Born           2   1.7799364088736256E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.8271490813619140     
 Born           1   3.7719508336170215E-002
 Born           2   1.7799364089191377E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.9081398755205852     
 Born           1   4.0310452600287969E-002
 Born           2   2.0013335041071592E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.4101619609200138     
 Born           1   3.7719508335896199E-002
 Born           2   1.7799364089467984E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.8271490813672697     
 Born           1   3.7719508336177050E-002
 Born           2   1.7799364089328873E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9550553969922593     
 Born           1   3.7719508335897371E-002
 Born           2   1.7799364089480068E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.4169871731577457     
 Born           1   4.0310452600292007E-002
 Born           2   2.0013335040415457E-004
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   301.93328698685247     
 Born           1   3.8537456472968368E-003
 Born           2   1.5460813022269744E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   325.13815112632682     
 Born           1   4.2012684709456051E-002
 Born           2   2.0936595686124411E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5248606414420309     
 Born           1   3.9296016557337825E-002
 Born           2   1.8619074083281936E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0544711533584992     
 Born           1   3.9296016557629744E-002
 Born           2   1.8619074082603540E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0568878337080347     
 Born           1   3.9296016557335417E-002
 Born           2   1.8619074083275707E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5320272129059407     
 Born           1   4.2012684709449272E-002
 Born           2   2.0936595687604201E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1127785477620842     
 Born           1   3.9296016557620050E-002
 Born           2   1.8619074083291788E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0568878337048329     
 Born           1   3.9296016557628689E-002
 Born           2   1.8619074083132167E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1068751890969057     
 Born           1   4.2012684709456218E-002
 Born           2   2.0936595686395785E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5248606414421881     
 Born           1   3.9296016557325550E-002
 Born           2   1.8619074083809595E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0568878337104213     
 Born           1   3.9296016557621508E-002
 Born           2   1.8619074083322439E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0544711533535636     
 Born           1   3.9296016557330719E-002
 Born           2   1.8619074083110071E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5320272129061334     
 Born           1   4.2012684709452415E-002
 Born           2   2.0936595687282033E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   369.12661416849858     
 Born           1   3.8537456472968368E-003
 Born           2   1.5460813022269744E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   325.13815112632682     
 Born           1   4.2012684709456051E-002
 Born           2   2.0936595686124411E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.5248606414420309     
 Born           1   3.9296016557337825E-002
 Born           2   1.8619074083281936E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.0544711533584992     
 Born           1   3.9296016557629744E-002
 Born           2   1.8619074082603540E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.0568878337080347     
 Born           1   3.9296016557335417E-002
 Born           2   1.8619074083275707E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.5320272129059407     
 Born           1   4.2012684709449272E-002
 Born           2   2.0936595687604201E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.1127785477620842     
 Born           1   3.9296016557620050E-002
 Born           2   1.8619074083291788E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.0568878337048329     
 Born           1   3.9296016557628689E-002
 Born           2   1.8619074083132167E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.1068751890969057     
 Born           1   4.2012684709456218E-002
 Born           2   2.0936595686395785E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.5248606414421881     
 Born           1   3.9296016557325550E-002
 Born           2   1.8619074083809595E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.0568878337104213     
 Born           1   3.9296016557621508E-002
 Born           2   1.8619074083322439E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.0544711533535636     
 Born           1   3.9296016557330719E-002
 Born           2   1.8619074083110071E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.5320272129061334     
 Born           1   4.2012684709452415E-002
 Born           2   2.0936595687282033E-004
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   323.97721990221208     
 Born           1   3.7974504072197995E-003
 Born           2   1.2544276655203316E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   339.30352870648596     
 Born           1   4.2988040030624911E-002
 Born           2   2.1463168789541322E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5913920526693448     
 Born           1   4.0199829032552717E-002
 Born           2   1.9086633719605676E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1121368871746489     
 Born           1   4.0199829032845982E-002
 Born           2   1.9086633719886037E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1901451863086567     
 Born           1   4.0199829032555666E-002
 Born           2   1.9086633719857412E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5987531360401297     
 Born           1   4.2988040030615259E-002
 Born           2   2.1463168789851914E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2282251953734180     
 Born           1   4.0199829032844761E-002
 Born           2   1.9086633719870666E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1901451863054442     
 Born           1   4.0199829032843276E-002
 Born           2   1.9086633719872970E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2221514268360822     
 Born           1   4.2988040030626867E-002
 Born           2   2.1463168789157751E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5913920526694927     
 Born           1   4.0199829032552203E-002
 Born           2   1.9086633719663171E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1901451863111534     
 Born           1   4.0199829032850035E-002
 Born           2   1.9086633719503021E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1121368871696036     
 Born           1   4.0199829032548172E-002
 Born           2   1.9086633720674502E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5987531360403060     
 Born           1   4.2988040030618076E-002
 Born           2   2.1463168789539517E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   368.59339889864913     
 Born           1   3.7974504072197995E-003
 Born           2   1.2544276655203316E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   339.30352870648596     
 Born           1   4.2988040030624911E-002
 Born           2   2.1463168789541322E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.5913920526693448     
 Born           1   4.0199829032552717E-002
 Born           2   1.9086633719605676E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.1121368871746489     
 Born           1   4.0199829032845982E-002
 Born           2   1.9086633719886037E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.1901451863086567     
 Born           1   4.0199829032555666E-002
 Born           2   1.9086633719857412E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.5987531360401297     
 Born           1   4.2988040030615259E-002
 Born           2   2.1463168789851914E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.2282251953734180     
 Born           1   4.0199829032844761E-002
 Born           2   1.9086633719870666E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.1901451863054442     
 Born           1   4.0199829032843276E-002
 Born           2   1.9086633719872970E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.2221514268360822     
 Born           1   4.2988040030626867E-002
 Born           2   2.1463168789157751E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.5913920526694927     
 Born           1   4.0199829032552203E-002
 Born           2   1.9086633719663171E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.1901451863111534     
 Born           1   4.0199829032850035E-002
 Born           2   1.9086633719503021E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.1121368871696036     
 Born           1   4.0199829032548172E-002
 Born           2   1.9086633720674502E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.5987531360403060     
 Born           1   4.2988040030618076E-002
 Born           2   2.1463168789539517E-004
 end RHOVAL
10.11.2023 12:24:02:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:24:02:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.88433751
          p =  0.94673073
          d =  9.98727704
          ns   9.98727704
          -------------------
          TOT 11.81474074
   ==========================
      2   s =  0.71297355
          p =  0.70801802
          d =  9.55054099
          ns   9.55054099
          -------------------
          TOT 10.96695515
   ==========================
      3   s =  0.71297997
          p =  0.70799411
          d =  9.55054986
          ns   9.55054986
          -------------------
          TOT 10.96694633
   ==========================
      4   s =  0.71297997
          p =  0.70799411
          d =  9.55054986
          ns   9.55054986
          -------------------
          TOT 10.96694633
   ==========================
      5   s =  0.71297997
          p =  0.70799411
          d =  9.55054986
          ns   9.55054986
          -------------------
          TOT 10.96694633
   ==========================
      6   s =  0.71297355
          p =  0.70801802
          d =  9.55054099
          ns   9.55054099
          -------------------
          TOT 10.96695515
   ==========================
      7   s =  0.71297997
          p =  0.70799411
          d =  9.55054986
          ns   9.55054986
          -------------------
          TOT 10.96694633
   ==========================
      8   s =  0.71297997
          p =  0.70799411
          d =  9.55054986
          ns   9.55054986
          -------------------
          TOT 10.96694633
   ==========================
      9   s =  0.71297355
          p =  0.70801802
          d =  9.55054099
          ns   9.55054099
          -------------------
          TOT 10.96695515
   ==========================
     10   s =  0.71297997
          p =  0.70799411
          d =  9.55054986
          ns   9.55054986
          -------------------
          TOT 10.96694633
   ==========================
     11   s =  0.71297997
          p =  0.70799411
          d =  9.55054986
          ns   9.55054986
          -------------------
          TOT 10.96694633
   ==========================
     12   s =  0.71297997
          p =  0.70799411
          d =  9.55054986
          ns   9.55054986
          -------------------
          TOT 10.96694633
   ==========================
     13   s =  0.71297355
          p =  0.70801802
          d =  9.55054099
          ns   9.55054099
          -------------------
          TOT 10.96695515

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

10.11.2023 12:24:02:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:24:02:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   30.000000         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 12:24:02:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:02:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.814741
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.185259

  Atom    2 charge in wigner seitz cell =   28.966955
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.033045

  Atom    3 charge in wigner seitz cell =   28.966946
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.033054

  Atom    4 charge in wigner seitz cell =   28.966946
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.033054

  Atom    5 charge in wigner seitz cell =   28.966946
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.033054

  Atom    6 charge in wigner seitz cell =   28.966955
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.033045

  Atom    7 charge in wigner seitz cell =   28.966946
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.033054

  Atom    8 charge in wigner seitz cell =   28.966946
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.033054

  Atom    9 charge in wigner seitz cell =   28.966955
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.033045

  Atom   10 charge in wigner seitz cell =   28.966946
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.033054

  Atom   11 charge in wigner seitz cell =   28.966946
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.033054

  Atom   12 charge in wigner seitz cell =   28.966946
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.033054

  Atom   13 charge in wigner seitz cell =   28.966955
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.033045

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:24:02:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:02:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:02:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:02:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:24:02:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:02:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:02:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:02:  >>>>>>>>>>>>>>>>>>>>> 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 12:24:03:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:03:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:03:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:03:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:03:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:03:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  1.4977D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  4.8586D-02
      rms-error for atom  2 :v+ + v- =  1.3496D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  4.6101D-02
      rms-error for atom  3 :v+ + v- =  1.3501D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  4.6115D-02
      rms-error for atom  4 :v+ + v- =  1.3501D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  4.6115D-02
      rms-error for atom  5 :v+ + v- =  1.3501D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  4.6115D-02
      rms-error for atom  6 :v+ + v- =  1.3496D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  4.6101D-02
      rms-error for atom  7 :v+ + v- =  1.3501D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  4.6115D-02
      rms-error for atom  8 :v+ + v- =  1.3501D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  4.6115D-02
      rms-error for atom  9 :v+ + v- =  1.3496D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  4.6101D-02
      rms-error for atom 10 :v+ + v- =  1.3501D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  4.6115D-02
      rms-error for atom 11 :v+ + v- =  1.3501D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  4.6115D-02
      rms-error for atom 12 :v+ + v- =  1.3501D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  4.6115D-02
      rms-error for atom 13 :v+ + v- =  1.3496D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  4.6101D-02
      ITERATION   5 average rms-error : v+ + v- =  4.8267D-02
10.11.2023 12:24:03:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:03:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   4.5888209367803349E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   2.8363347380554986E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   3.5382466425112689E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   1.4273451864263843E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   2.9006483374218158E-017
 cutting pot. ispin           1 iatom           1 ilm           7 rms   6.6846721946909251E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   8.3350368641160068E-017
 cutting pot. ispin           1 iatom           1 ilm           9 rms   1.1317636521665089E-014
 cutting pot. ispin           1 iatom           1 ilm          10 rms   6.0970819338598786E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.4522709771342349E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   9.0490226837343084E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   4.1159945371174516E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   2.3144851986157062E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   4.6423808903435211E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   6.3073312798682808E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.9060267850951403E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   5.4927963354578847E-018
 cutting pot. ispin           1 iatom           1 ilm          19 rms   2.2173059496426640E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   2.7644599587807555E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   3.0081608581670930E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   7.3785658286257667E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   1.5651078951312461E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   2.6506609068333972E-016
 cutting pot. ispin           1 iatom           2 ilm           6 rms   6.6035467570424916E-017
 cutting pot. ispin           1 iatom           2 ilm           8 rms   6.8664254037347011E-018
 cutting pot. ispin           1 iatom           2 ilm           9 rms   2.3566491353883522E-016
 cutting pot. ispin           1 iatom           2 ilm          10 rms   7.3723098360483708E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   5.0277840132411193E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   5.8132512659921293E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   3.3915272969482820E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   5.8132512659981857E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   4.4721018042945460E-017
 cutting pot. ispin           1 iatom           2 ilm          16 rms   7.3723098360260135E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   2.2506566271198503E-015
 cutting pot. ispin           1 iatom           2 ilm          18 rms   6.9687501232390099E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   3.4222747628130190E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   5.3471277110020770E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   2.5749671030593972E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   1.1392578297295027E-016
 cutting pot. ispin           1 iatom           2 ilm          24 rms   5.1402837352237102E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms   2.4459748622438434E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   3.7106601154258530E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   2.0540187063782710E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   5.3108264340431528E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   9.2344780614190094E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   2.2358359216041311E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   1.2820800737672788E-017
 cutting pot. ispin           1 iatom           3 ilm          12 rms   4.4541422839995557E-017
 cutting pot. ispin           1 iatom           3 ilm          13 rms   7.6670691499622324E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   6.8535530509473085E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   5.3987658057052211E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   6.4227281090149986E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   6.3233347705424661E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   1.7215339962142991E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   6.0188421490612586E-018
 cutting pot. ispin           1 iatom           3 ilm          20 rms   4.1314023722024708E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   1.2083696425425550E-004
 cutting pot. ispin           1 iatom           3 ilm          23 rms   2.8584022244326936E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   3.2010908304173474E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   1.9898283884877592E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   4.1659241979906929E-017
 cutting pot. ispin           1 iatom           4 ilm           7 rms   5.3108264340343794E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   6.2957597423981449E-017
 cutting pot. ispin           1 iatom           4 ilm           9 rms   9.2344780614167391E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   6.4227281090151309E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   4.0095271065616376E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   6.8535530509496504E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   7.6670691499576777E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   1.8273448543490015E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   5.3987658056920372E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   2.0369236290021762E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   8.8303324222793084E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   3.2010908304271247E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   7.3009816430171238E-018
 cutting pot. ispin           1 iatom           4 ilm          20 rms   1.2083696426660216E-004
 cutting pot. ispin           1 iatom           4 ilm          22 rms   5.1082883057503910E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   2.8584022244319509E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   1.9293051807247933E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   1.4456592416447195E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   2.0821704882350748E-017
 cutting pot. ispin           1 iatom           5 ilm           6 rms   6.2274241963644583E-017
 cutting pot. ispin           1 iatom           5 ilm           7 rms   5.3108264340423093E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   9.2344780614187329E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   5.3534185275054347E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   2.0498667575068232E-017
 cutting pot. ispin           1 iatom           5 ilm          12 rms   3.3051037303851714E-017
 cutting pot. ispin           1 iatom           5 ilm          13 rms   7.6670691499617673E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   6.8535530509473844E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   5.3987658057052200E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   6.4227281090148587E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   6.4359059360098459E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   1.5497059247734665E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   6.6242451218491042E-018
 cutting pot. ispin           1 iatom           5 ilm          20 rms   5.0759499268997824E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   1.2083696425426021E-004
 cutting pot. ispin           1 iatom           5 ilm          23 rms   2.8584022244326339E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   3.2010908304173078E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   1.9586056293744022E-016
 cutting pot. ispin           1 iatom           6 ilm           6 rms   9.1059604278259982E-017
 cutting pot. ispin           1 iatom           6 ilm           8 rms   1.8320228588513461E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   1.7638106245148942E-016
 cutting pot. ispin           1 iatom           6 ilm          10 rms   7.3723098360482851E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   3.8483665975620817E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   5.8132512659923863E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   2.5974897678317930E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   5.8132512659987571E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   5.1688784414449134E-018
 cutting pot. ispin           1 iatom           6 ilm          16 rms   7.3723098360261718E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   2.2462178898111992E-015
 cutting pot. ispin           1 iatom           6 ilm          18 rms   1.0495608632024331E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   3.4222747628129735E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   3.9825609614566911E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   3.2503231844224912E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   9.3813469763807988E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   4.7418808311568350E-018
 cutting pot. ispin           1 iatom           7 ilm           4 rms   2.4563569945927013E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   5.1499081259349731E-017
 cutting pot. ispin           1 iatom           7 ilm           7 rms   5.3108264340326068E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   5.5904436573549238E-017
 cutting pot. ispin           1 iatom           7 ilm           9 rms   9.2344780614166935E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   6.4227281090148522E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   1.3011694152842980E-017
 cutting pot. ispin           1 iatom           7 ilm          12 rms   6.8535530509496493E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   7.6670691499574901E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   2.7885390383966046E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   5.3987658056920600E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   5.1159422873067090E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   6.8606858786088335E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   3.2010908304270597E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   1.1365565849764103E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   1.2083696426660576E-004
 cutting pot. ispin           1 iatom           7 ilm          22 rms   4.6069959630251001E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   2.8584022244319184E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   1.9178687377815029E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   5.5040797360981387E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   5.9380245462060443E-017
 cutting pot. ispin           1 iatom           8 ilm           7 rms   5.3108264340344152E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   1.7358114623402524E-016
 cutting pot. ispin           1 iatom           8 ilm           9 rms   9.2344780614159541E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   6.4227281090148522E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   1.6447070052649133E-017
 cutting pot. ispin           1 iatom           8 ilm          12 rms   6.8535530509495463E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   7.6670691499583033E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   4.5680128389729171E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   5.3987658056916003E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   3.7909642527438153E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   2.0509101061659242E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   3.2010908304270965E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   9.5056675086442483E-018
 cutting pot. ispin           1 iatom           8 ilm          20 rms   1.2083696426659925E-004
 cutting pot. ispin           1 iatom           8 ilm          22 rms   8.6079195269896286E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   2.8584022244315443E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   1.5892496079917054E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   1.3844519219619568E-016
 cutting pot. ispin           1 iatom           9 ilm           6 rms   4.9809475605251328E-017
 cutting pot. ispin           1 iatom           9 ilm           8 rms   5.3952485596201452E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   3.3037441074006678E-016
 cutting pot. ispin           1 iatom           9 ilm          10 rms   7.3723098360482971E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   9.0369663986628533E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   5.8132512659922887E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   2.0242520954269506E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   5.8132512659981347E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   7.7207025528374850E-017
 cutting pot. ispin           1 iatom           9 ilm          16 rms   7.3723098360258628E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   2.2479828490051346E-015
 cutting pot. ispin           1 iatom           9 ilm          18 rms   7.6646420832047954E-018
 cutting pot. ispin           1 iatom           9 ilm          19 rms   3.4222747628129117E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   5.0414191583349539E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   3.1885758734909874E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   1.1802155949062256E-016
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.4644354313429894E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   4.8420674553173931E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.7317700515395131E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   1.7440666926175129E-016
 cutting pot. ispin           1 iatom          10 ilm           7 rms   5.3108264340437025E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   9.2344780614171424E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   5.6310388307919280E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   6.6225472353778064E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   4.7468343345521130E-017
 cutting pot. ispin           1 iatom          10 ilm          13 rms   7.6670691499626325E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   6.8535530509472337E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   5.3987658057041954E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   6.4227281090144467E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   2.7305868760216719E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   1.5585534670043402E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   8.7047686424254137E-018
 cutting pot. ispin           1 iatom          10 ilm          20 rms   8.5422475836930851E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   1.2083696425426056E-004
 cutting pot. ispin           1 iatom          10 ilm          23 rms   2.8584022244322529E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   3.2010908304174395E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   4.7937832094937706E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.4942803203012957E-016
 cutting pot. ispin           1 iatom          11 ilm           7 rms   5.3108264340328486E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   1.7444584871745743E-016
 cutting pot. ispin           1 iatom          11 ilm           9 rms   9.2344780614156147E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   6.4227281090149465E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   6.1373431339336129E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   6.8535530509494205E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   7.6670691499579812E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   3.5623969526261077E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   5.3987658056915786E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   3.7086901933449304E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   2.9698680809463950E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   3.2010908304270672E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   2.2361988626474127E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   1.2083696426660342E-004
 cutting pot. ispin           1 iatom          11 ilm          22 rms   6.9737458768049059E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   2.8584022244315693E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   1.5939309018236708E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   3.0845640596413559E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   3.2559405883779511E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   1.7463542226677594E-016
 cutting pot. ispin           1 iatom          12 ilm           7 rms   5.3108264340425186E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   9.2344780614177647E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   2.3333254831157864E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   5.3117806368385914E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   2.9193885001434275E-017
 cutting pot. ispin           1 iatom          12 ilm          13 rms   7.6670691499624048E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   6.8535530509472261E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   5.3987658057045110E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   6.4227281090147026E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   3.2392202937124073E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   1.6175519704665753E-017
 cutting pot. ispin           1 iatom          12 ilm          19 rms   7.9649094786349402E-018
 cutting pot. ispin           1 iatom          12 ilm          20 rms   6.0939584743538380E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   1.2083696425426394E-004
 cutting pot. ispin           1 iatom          12 ilm          23 rms   2.8584022244323710E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   3.2010908304173436E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   1.0105824571024981E-016
 cutting pot. ispin           1 iatom          13 ilm           6 rms   1.6873201473347215E-017
 cutting pot. ispin           1 iatom          13 ilm           8 rms   4.1004862364297614E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   3.0774551881747294E-016
 cutting pot. ispin           1 iatom          13 ilm          10 rms   7.3723098360481225E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   1.6710636510163545E-017
 cutting pot. ispin           1 iatom          13 ilm          12 rms   5.8132512659917900E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   2.3711314743667693E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   5.8132512659980859E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   2.9738092711961510E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   7.3723098360259766E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   2.2431365535032889E-015
 cutting pot. ispin           1 iatom          13 ilm          18 rms   1.1491367319242537E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   3.4222747628129654E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   3.9828183679844961E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   3.0605328110991077E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   9.9570769877335968E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   8.5946499261080715E-018
10.11.2023 12:24:03:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:03:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:03:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:03:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1584.05634045 p =  -472.48229279

       valence  contribution :  s =    -0.42202470 p =    -0.28188117
                                d =    -5.46291762
                                ns      0.00144176
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -2062.70401496
                                   band energy per atom :   -6.1653817277

     coulomb  contribution :   0   1544.69383026  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00002081
     --------------------------------------------------------------------
     tot. coulomb contribution :   1544.69385107

     ex.-cor. contribution :   0   -137.95065547  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00192353
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -137.94873194

     eff. pot. contribution     :  -2935.71789088
     total double counting contribution                 :  -1528.97277176

   Total contribution of atom  1 = -3591.67678672
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.81003422 p =  -429.44544737

       valence  contribution :  s =    -0.28477020 p =    -0.19893803
                                d =    -1.88354905
                                ns      0.00166241
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.62107647
                                   band energy per atom :   -2.3655948782

     coulomb  contribution :   0   1423.90463298  1     -0.00032917
                               2      0.00000376  3      0.00000897
                               4      0.00005976
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.90437630

     ex.-cor. contribution :   0   -130.12893622  1     -0.00011254
                               2     -0.00000909  3      0.00000036
                               4      0.00225220
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12680529

     eff. pot. contribution     :  -2702.63432354
     total double counting contribution                 :  -1408.85675253

   Total contribution of atom  2 = -3309.47782900
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.81002054 p =  -429.44542082

       valence  contribution :  s =    -0.28475971 p =    -0.19891815
                                d =    -1.88352161
                                ns      0.00166268
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.62097816
                                   band energy per atom :   -2.3655368031

     coulomb  contribution :   0   1423.90570400  1     -0.00032926
                               2      0.00000481  3      0.00000892
                               4      0.00005982
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.90544828

     ex.-cor. contribution :   0   -130.12897354  1     -0.00011269
                               2     -0.00000945  3      0.00000037
                               4      0.00225231
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12684300

     eff. pot. contribution     :  -2702.63540970
     total double counting contribution                 :  -1408.85680441

   Total contribution of atom  3 = -3309.47778258
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.81002054 p =  -429.44542082

       valence  contribution :  s =    -0.28475971 p =    -0.19891815
                                d =    -1.88352161
                                ns      0.00166268
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.62097816
                                   band energy per atom :   -2.3655368031

     coulomb  contribution :   0   1423.90570400  1     -0.00032926
                               2      0.00000481  3      0.00000892
                               4      0.00005982
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.90544828

     ex.-cor. contribution :   0   -130.12897354  1     -0.00011269
                               2     -0.00000945  3      0.00000037
                               4      0.00225231
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12684300

     eff. pot. contribution     :  -2702.63540970
     total double counting contribution                 :  -1408.85680441

   Total contribution of atom  4 = -3309.47778258
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.81002054 p =  -429.44542082

       valence  contribution :  s =    -0.28475971 p =    -0.19891815
                                d =    -1.88352161
                                ns      0.00166268
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.62097816
                                   band energy per atom :   -2.3655368031

     coulomb  contribution :   0   1423.90570400  1     -0.00032926
                               2      0.00000481  3      0.00000892
                               4      0.00005982
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.90544828

     ex.-cor. contribution :   0   -130.12897354  1     -0.00011269
                               2     -0.00000945  3      0.00000037
                               4      0.00225231
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12684300

     eff. pot. contribution     :  -2702.63540970
     total double counting contribution                 :  -1408.85680441

   Total contribution of atom  5 = -3309.47778258
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.81003422 p =  -429.44544737

       valence  contribution :  s =    -0.28477020 p =    -0.19893803
                                d =    -1.88354905
                                ns      0.00166241
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.62107647
                                   band energy per atom :   -2.3655948782

     coulomb  contribution :   0   1423.90463298  1     -0.00032917
                               2      0.00000376  3      0.00000897
                               4      0.00005976
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.90437630

     ex.-cor. contribution :   0   -130.12893622  1     -0.00011254
                               2     -0.00000909  3      0.00000036
                               4      0.00225220
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12680529

     eff. pot. contribution     :  -2702.63432354
     total double counting contribution                 :  -1408.85675253

   Total contribution of atom  6 = -3309.47782900
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.81002054 p =  -429.44542082

       valence  contribution :  s =    -0.28475971 p =    -0.19891815
                                d =    -1.88352161
                                ns      0.00166268
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.62097816
                                   band energy per atom :   -2.3655368031

     coulomb  contribution :   0   1423.90570400  1     -0.00032926
                               2      0.00000481  3      0.00000892
                               4      0.00005982
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.90544828

     ex.-cor. contribution :   0   -130.12897354  1     -0.00011269
                               2     -0.00000945  3      0.00000037
                               4      0.00225231
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12684300

     eff. pot. contribution     :  -2702.63540970
     total double counting contribution                 :  -1408.85680441

   Total contribution of atom  7 = -3309.47778258
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.81002054 p =  -429.44542082

       valence  contribution :  s =    -0.28475971 p =    -0.19891815
                                d =    -1.88352161
                                ns      0.00166268
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.62097816
                                   band energy per atom :   -2.3655368031

     coulomb  contribution :   0   1423.90570400  1     -0.00032926
                               2      0.00000481  3      0.00000892
                               4      0.00005982
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.90544828

     ex.-cor. contribution :   0   -130.12897354  1     -0.00011269
                               2     -0.00000945  3      0.00000037
                               4      0.00225231
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12684300

     eff. pot. contribution     :  -2702.63540970
     total double counting contribution                 :  -1408.85680441

   Total contribution of atom  8 = -3309.47778258
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.81003422 p =  -429.44544737

       valence  contribution :  s =    -0.28477020 p =    -0.19893803
                                d =    -1.88354905
                                ns      0.00166241
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.62107647
                                   band energy per atom :   -2.3655948782

     coulomb  contribution :   0   1423.90463298  1     -0.00032917
                               2      0.00000376  3      0.00000897
                               4      0.00005976
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.90437630

     ex.-cor. contribution :   0   -130.12893622  1     -0.00011254
                               2     -0.00000909  3      0.00000036
                               4      0.00225220
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12680529

     eff. pot. contribution     :  -2702.63432354
     total double counting contribution                 :  -1408.85675253

   Total contribution of atom  9 = -3309.47782900
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.81002054 p =  -429.44542082

       valence  contribution :  s =    -0.28475971 p =    -0.19891815
                                d =    -1.88352161
                                ns      0.00166268
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.62097816
                                   band energy per atom :   -2.3655368031

     coulomb  contribution :   0   1423.90570400  1     -0.00032926
                               2      0.00000481  3      0.00000892
                               4      0.00005982
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.90544828

     ex.-cor. contribution :   0   -130.12897354  1     -0.00011269
                               2     -0.00000945  3      0.00000037
                               4      0.00225231
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12684300

     eff. pot. contribution     :  -2702.63540970
     total double counting contribution                 :  -1408.85680441

   Total contribution of atom 10 = -3309.47778258
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.81002054 p =  -429.44542082

       valence  contribution :  s =    -0.28475971 p =    -0.19891815
                                d =    -1.88352161
                                ns      0.00166268
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.62097816
                                   band energy per atom :   -2.3655368031

     coulomb  contribution :   0   1423.90570400  1     -0.00032926
                               2      0.00000481  3      0.00000892
                               4      0.00005982
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.90544828

     ex.-cor. contribution :   0   -130.12897354  1     -0.00011269
                               2     -0.00000945  3      0.00000037
                               4      0.00225231
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12684300

     eff. pot. contribution     :  -2702.63540970
     total double counting contribution                 :  -1408.85680441

   Total contribution of atom 11 = -3309.47778258
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.81002054 p =  -429.44542082

       valence  contribution :  s =    -0.28475971 p =    -0.19891815
                                d =    -1.88352161
                                ns      0.00166268
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.62097816
                                   band energy per atom :   -2.3655368031

     coulomb  contribution :   0   1423.90570400  1     -0.00032926
                               2      0.00000481  3      0.00000892
                               4      0.00005982
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.90544828

     ex.-cor. contribution :   0   -130.12897354  1     -0.00011269
                               2     -0.00000945  3      0.00000037
                               4      0.00225231
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12684300

     eff. pot. contribution     :  -2702.63540970
     total double counting contribution                 :  -1408.85680441

   Total contribution of atom 12 = -3309.47778258
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.81003422 p =  -429.44544737

       valence  contribution :  s =    -0.28477020 p =    -0.19893803
                                d =    -1.88354905
                                ns      0.00166241
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.62107647
                                   band energy per atom :   -2.3655948782

     coulomb  contribution :   0   1423.90463298  1     -0.00032917
                               2      0.00000376  3      0.00000897
                               4      0.00005976
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.90437630

     ex.-cor. contribution :   0   -130.12893622  1     -0.00011254
                               2     -0.00000909  3      0.00000036
                               4      0.00225220
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12680529

     eff. pot. contribution     :  -2702.63432354
     total double counting contribution                 :  -1408.85675253

   Total contribution of atom 13 = -3309.47782900
                                   sum of band energies :  -34.5520556654
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43305.41036332
                                eV  :  -589204.75232128
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:24:03:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:03:  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:03:  >>>>>>>>>>>>>>>>>>>>> end program >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:03:  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
