# serial: JuKKR_v3.1-2171-g4e8e776c_gnu_20231110122157
10.11.2023 12:21:57:  >>>>>>>>>>>>>>>>>>>>> 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 12:21:57:  <<<<<<<<<<<<<<<<<<< end read_config <<<<<<<<<<<<<<<<<<<
10.11.2023 12:21:57:  >>>>>>>>>>>>>>>>>>>>> set_gaunt_harmonics >>>>>>>>>>>>>>>>>>>>>
 ------------------------------------------------------
 ------- MODULE: GAUNTHAROMICS           --------------
 ------------------------------------------------------
  min. LMAX VALUE =            2
  max. LMAX VALUE =            4
  creating GAUNTCOEFF in this range
10.11.2023 12:21:57:  <<<<<<<<<<<<<<<<<<< end set_gaunt_harmonics <<<<<<<<<<<<<<<<<<<
10.11.2023 12:21:57:  >>>>>>>>>>>>>>>>>>>>> PRECONDITIONING_start >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:21:57:  >>>>>>>>>>>> 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 12:21:57:  <<<<<<<<<<<< preconditioning end read_atominfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:21:57:  >>>>>>>>>>>>>>>>>>>>> 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 12:21:57:  <<<<<<<<<<<<<<<<<<< end preconditioning_readtmatinfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:21:57:  >>>>>>>>>>>>>>>>>>>>> preconditioning_readtmatinfo >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:21:57:  <<<<<<<<<<<<<<<<<<< end preconditioning_readtmatinfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:21:57:  >>>>>>>>>>>>>>>>>>>>> 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 12:21:57:  <<<<<<<<<<<<<<<<<< < end preconditioning_readenergy <<<<<<<<<<<<<<<<<<<
 Number of lm-components for the ghost matrix:         117
10.11.2023 12:21:57:  **********************************************************
10.11.2023 12:21:57:  preconditioning dyson steps
10.11.2023 12:21:57:  **********************************************************
 ###################################
 ###  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 12:21:57:  **********************************************************
10.11.2023 12:21:57:   starting intercell preparation..
10.11.2023 12:21:57:  **********************************************************
10.11.2023 12:21:57:  call preconditioning_readcmoms
10.11.2023 12:21:57:  call preconditioning_readintercell
 WARNING : VMTZERO(2) is zero, I will set VMTZERO(2)=VMTZERO(1)
10.11.2023 12:21:57:  substracting bulk cmoms
Gaunt coefs for VINTERS :   965
10.11.2023 12:21:57:  substracting bulk cmoms done
10.11.2023 12:21:57:  **********************************************************
10.11.2023 12:21:57:  done preconditioning
10.11.2023 12:21:57:  **********************************************************
10.11.2023 12:21:57:  <<<<<<<<<<<<<<<<<<< end PRECONDITIONING_start <<<<<<<<<<<<<<<<<<<
10.11.2023 12:21:57:  >>>>>>>>>>>>>>>>>>>>> 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 12:21:57:  <<<<<<<<<<<<<<<<<<< end read_atominfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:21:57:  >>>>>>>>>>>>>>>>>>>>> set_array_params >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:21:57:  <<<<<<<<<<<<<<<<<<< end set_array_params <<<<<<<<<<<<<<<<<<<
10.11.2023 12:21:57:  >>>>>>>>>>>>>>>>>>>>> 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 12:21:57:  <<<<<<<<<<<<<<<<<<< end read_potential <<<<<<<<<<<<<<<<<<<
10.11.2023 12:21:57:  >>>>>>>>>>>>>>>>>>>>> gen_gauntshape >>>>>>>>>>>>>>>>>>>>>
 >>> SHAPE : IMAXSH(   165),NGSHD : 52316
10.11.2023 12:21:57:  <<<<<<<<<<<<<<<<<<< end gen_gauntshape <<<<<<<<<<<<<<<<<<<
10.11.2023 12:21:57:  ***********************************************************
10.11.2023 12:21:57:  **************  starting selfconsistency ******************
10.11.2023 12:21:57:  ***********************************************************
  Iteration Number            1
10.11.2023 12:21:57:  >>>>>>>>>>>>>>>>>>>>>  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   1201.3836928179126     
 Born           1   3.4770901878494694E-002
 Born           2   5.2858865364703467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   146.67726974024208     
 Born           1   3.2433412758772061E-002
 Born           2   5.0272967830237640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2483650500061433E-002
 Born           1   3.2433412758772061E-002
 Born           2   5.0272967830237640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2483650500061433E-002
 Born           1   3.2433412758772061E-002
 Born           2   5.0272967830237640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2483650500061433E-002
 Born           1   3.2433412758772061E-002
 Born           2   5.0272967830237640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2483650500061433E-002
 Born           1   3.2433412758772061E-002
 Born           2   5.0272967830237640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2483650500061433E-002
 Born           1   3.2433412758772061E-002
 Born           2   5.0272967830237640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2483650500061433E-002
 Born           1   3.2433412758772061E-002
 Born           2   5.0272967830237640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2483650500061433E-002
 Born           1   3.2433412758772061E-002
 Born           2   5.0272967830237640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2483650500061433E-002
 Born           1   3.2433412758772061E-002
 Born           2   5.0272967830237640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2483650500061433E-002
 Born           1   3.2433412758772061E-002
 Born           2   5.0272967830237640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2483650500061433E-002
 Born           1   3.2433412758772061E-002
 Born           2   5.0272967830237640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2483650500061433E-002
 Born           1   3.2433412758772061E-002
 Born           2   5.0272967830237640E-005
 call CALCTMAT
 call gdyson
 Read Gmat bulk header
 NSPINBULK ==           1
 kgrefsoc ==           0
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1251.6271170199434     
 Born           1   3.4770901878494694E-002
 Born           2   5.2858865364703467E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   146.67726974024208     
 Born           1   3.2433412758772061E-002
 Born           2   5.0272967830237640E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.39044923585324109     
 Born           1   3.2433412758772061E-002
 Born           2   5.0272967830237640E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.39044923585324109     
 Born           1   3.2433412758772061E-002
 Born           2   5.0272967830237640E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.39044923585324109     
 Born           1   3.2433412758772061E-002
 Born           2   5.0272967830237640E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.39044923585324109     
 Born           1   3.2433412758772061E-002
 Born           2   5.0272967830237640E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.39044923585324109     
 Born           1   3.2433412758772061E-002
 Born           2   5.0272967830237640E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.39044923585324109     
 Born           1   3.2433412758772061E-002
 Born           2   5.0272967830237640E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.39044923585324109     
 Born           1   3.2433412758772061E-002
 Born           2   5.0272967830237640E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.39044923585324109     
 Born           1   3.2433412758772061E-002
 Born           2   5.0272967830237640E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.39044923585324109     
 Born           1   3.2433412758772061E-002
 Born           2   5.0272967830237640E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.39044923585324109     
 Born           1   3.2433412758772061E-002
 Born           2   5.0272967830237640E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.39044923585324109     
 Born           1   3.2433412758772061E-002
 Born           2   5.0272967830237640E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   122.45661733332713     
 Born           1   3.4257197306762140E-002
 Born           2   5.1868641505203076E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   137.42792853917283     
 Born           1   3.2300730265018583E-002
 Born           2   4.9825486506944531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2350523764735774E-002
 Born           1   3.2300730265018583E-002
 Born           2   4.9825486506944531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2350523764735774E-002
 Born           1   3.2300730265018583E-002
 Born           2   4.9825486506944531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2350523764735774E-002
 Born           1   3.2300730265018583E-002
 Born           2   4.9825486506944531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2350523764735774E-002
 Born           1   3.2300730265018583E-002
 Born           2   4.9825486506944531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2350523764735774E-002
 Born           1   3.2300730265018583E-002
 Born           2   4.9825486506944531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2350523764735774E-002
 Born           1   3.2300730265018583E-002
 Born           2   4.9825486506944531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2350523764735774E-002
 Born           1   3.2300730265018583E-002
 Born           2   4.9825486506944531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2350523764735774E-002
 Born           1   3.2300730265018583E-002
 Born           2   4.9825486506944531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2350523764735774E-002
 Born           1   3.2300730265018583E-002
 Born           2   4.9825486506944531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2350523764735774E-002
 Born           1   3.2300730265018583E-002
 Born           2   4.9825486506944531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2350523764735774E-002
 Born           1   3.2300730265018583E-002
 Born           2   4.9825486506944531E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1223.9734195877402     
 Born           1   3.4257197306762140E-002
 Born           2   5.1868641505203076E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   137.42792853917283     
 Born           1   3.2300730265018583E-002
 Born           2   4.9825486506944531E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38952518586155638     
 Born           1   3.2300730265018583E-002
 Born           2   4.9825486506944531E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38952518586155638     
 Born           1   3.2300730265018583E-002
 Born           2   4.9825486506944531E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.38952518586155638     
 Born           1   3.2300730265018583E-002
 Born           2   4.9825486506944531E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38952518586155638     
 Born           1   3.2300730265018583E-002
 Born           2   4.9825486506944531E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.38952518586155638     
 Born           1   3.2300730265018583E-002
 Born           2   4.9825486506944531E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.38952518586155638     
 Born           1   3.2300730265018583E-002
 Born           2   4.9825486506944531E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.38952518586155638     
 Born           1   3.2300730265018583E-002
 Born           2   4.9825486506944531E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38952518586155638     
 Born           1   3.2300730265018583E-002
 Born           2   4.9825486506944531E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.38952518586155638     
 Born           1   3.2300730265018583E-002
 Born           2   4.9825486506944531E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38952518586155638     
 Born           1   3.2300730265018583E-002
 Born           2   4.9825486506944531E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38952518586155638     
 Born           1   3.2300730265018583E-002
 Born           2   4.9825486506944531E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   92.479935143440031     
 Born           1   3.3423109941841861E-002
 Born           2   5.0395812431913995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   120.63125016745232     
 Born           1   3.2084328877689236E-002
 Born           2   4.9239394588539503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2133539352308331E-002
 Born           1   3.2084328877689236E-002
 Born           2   4.9239394588539503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2133539352308331E-002
 Born           1   3.2084328877689236E-002
 Born           2   4.9239394588539503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2133539352308331E-002
 Born           1   3.2084328877689236E-002
 Born           2   4.9239394588539503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2133539352308331E-002
 Born           1   3.2084328877689236E-002
 Born           2   4.9239394588539503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2133539352308331E-002
 Born           1   3.2084328877689236E-002
 Born           2   4.9239394588539503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2133539352308331E-002
 Born           1   3.2084328877689236E-002
 Born           2   4.9239394588539503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2133539352308331E-002
 Born           1   3.2084328877689236E-002
 Born           2   4.9239394588539503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2133539352308331E-002
 Born           1   3.2084328877689236E-002
 Born           2   4.9239394588539503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2133539352308331E-002
 Born           1   3.2084328877689236E-002
 Born           2   4.9239394588539503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2133539352308331E-002
 Born           1   3.2084328877689236E-002
 Born           2   4.9239394588539503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2133539352308331E-002
 Born           1   3.2084328877689236E-002
 Born           2   4.9239394588539503E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1176.2228902444936     
 Born           1   3.3423109941841861E-002
 Born           2   5.0395812431913995E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   120.63125016745232     
 Born           1   3.2084328877689236E-002
 Born           2   4.9239394588539503E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38763215588559424     
 Born           1   3.2084328877689236E-002
 Born           2   4.9239394588539503E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38763215588559424     
 Born           1   3.2084328877689236E-002
 Born           2   4.9239394588539503E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.38763215588559424     
 Born           1   3.2084328877689236E-002
 Born           2   4.9239394588539503E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38763215588559424     
 Born           1   3.2084328877689236E-002
 Born           2   4.9239394588539503E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.38763215588559424     
 Born           1   3.2084328877689236E-002
 Born           2   4.9239394588539503E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.38763215588559424     
 Born           1   3.2084328877689236E-002
 Born           2   4.9239394588539503E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.38763215588559424     
 Born           1   3.2084328877689236E-002
 Born           2   4.9239394588539503E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38763215588559424     
 Born           1   3.2084328877689236E-002
 Born           2   4.9239394588539503E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.38763215588559424     
 Born           1   3.2084328877689236E-002
 Born           2   4.9239394588539503E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38763215588559424     
 Born           1   3.2084328877689236E-002
 Born           2   4.9239394588539503E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38763215588559424     
 Born           1   3.2084328877689236E-002
 Born           2   4.9239394588539503E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   105.51169777815457     
 Born           1   3.3154747875349160E-002
 Born           2   4.9929242745284047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   115.58642270346296     
 Born           1   3.1994797727744460E-002
 Born           2   4.9028208157233189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2043797993804052E-002
 Born           1   3.1994797727744460E-002
 Born           2   4.9028208157233189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2043797993804052E-002
 Born           1   3.1994797727744460E-002
 Born           2   4.9028208157233189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2043797993804052E-002
 Born           1   3.1994797727744460E-002
 Born           2   4.9028208157233189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2043797993804052E-002
 Born           1   3.1994797727744460E-002
 Born           2   4.9028208157233189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2043797993804052E-002
 Born           1   3.1994797727744460E-002
 Born           2   4.9028208157233189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2043797993804052E-002
 Born           1   3.1994797727744460E-002
 Born           2   4.9028208157233189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2043797993804052E-002
 Born           1   3.1994797727744460E-002
 Born           2   4.9028208157233189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2043797993804052E-002
 Born           1   3.1994797727744460E-002
 Born           2   4.9028208157233189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2043797993804052E-002
 Born           1   3.1994797727744460E-002
 Born           2   4.9028208157233189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2043797993804052E-002
 Born           1   3.1994797727744460E-002
 Born           2   4.9028208157233189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2043797993804052E-002
 Born           1   3.1994797727744460E-002
 Born           2   4.9028208157233189E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1160.8270697038863     
 Born           1   3.3154747875349160E-002
 Born           2   4.9929242745284047E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   115.58642270346296     
 Born           1   3.1994797727744460E-002
 Born           2   4.9028208157233189E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38684133429628825     
 Born           1   3.1994797727744460E-002
 Born           2   4.9028208157233189E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38684133429628825     
 Born           1   3.1994797727744460E-002
 Born           2   4.9028208157233189E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.38684133429628825     
 Born           1   3.1994797727744460E-002
 Born           2   4.9028208157233189E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38684133429628825     
 Born           1   3.1994797727744460E-002
 Born           2   4.9028208157233189E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.38684133429628825     
 Born           1   3.1994797727744460E-002
 Born           2   4.9028208157233189E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.38684133429628825     
 Born           1   3.1994797727744460E-002
 Born           2   4.9028208157233189E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.38684133429628825     
 Born           1   3.1994797727744460E-002
 Born           2   4.9028208157233189E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38684133429628825     
 Born           1   3.1994797727744460E-002
 Born           2   4.9028208157233189E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.38684133429628825     
 Born           1   3.1994797727744460E-002
 Born           2   4.9028208157233189E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38684133429628825     
 Born           1   3.1994797727744460E-002
 Born           2   4.9028208157233189E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38684133429628825     
 Born           1   3.1994797727744460E-002
 Born           2   4.9028208157233189E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   116.63809944476581     
 Born           1   3.3094299024634545E-002
 Born           2   4.9839366075065811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   117.42481347121490     
 Born           1   3.1933118893025088E-002
 Born           2   4.8938019824684718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1982029530248576E-002
 Born           1   3.1933118893025088E-002
 Born           2   4.8938019824684718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1982029530248576E-002
 Born           1   3.1933118893025088E-002
 Born           2   4.8938019824684718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1982029530248576E-002
 Born           1   3.1933118893025088E-002
 Born           2   4.8938019824684718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1982029530248576E-002
 Born           1   3.1933118893025088E-002
 Born           2   4.8938019824684718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1982029530248576E-002
 Born           1   3.1933118893025088E-002
 Born           2   4.8938019824684718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1982029530248576E-002
 Born           1   3.1933118893025088E-002
 Born           2   4.8938019824684718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1982029530248576E-002
 Born           1   3.1933118893025088E-002
 Born           2   4.8938019824684718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1982029530248576E-002
 Born           1   3.1933118893025088E-002
 Born           2   4.8938019824684718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1982029530248576E-002
 Born           1   3.1933118893025088E-002
 Born           2   4.8938019824684718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1982029530248576E-002
 Born           1   3.1933118893025088E-002
 Born           2   4.8938019824684718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1982029530248576E-002
 Born           1   3.1933118893025088E-002
 Born           2   4.8938019824684718E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1158.3874575680259     
 Born           1   3.3094299024634545E-002
 Born           2   4.9839366075065811E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   117.42481347121490     
 Born           1   3.1933118893025088E-002
 Born           2   4.8938019824684718E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38638018087103926     
 Born           1   3.1933118893025088E-002
 Born           2   4.8938019824684718E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38638018087103926     
 Born           1   3.1933118893025088E-002
 Born           2   4.8938019824684718E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.38638018087103926     
 Born           1   3.1933118893025088E-002
 Born           2   4.8938019824684718E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38638018087103926     
 Born           1   3.1933118893025088E-002
 Born           2   4.8938019824684718E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.38638018087103926     
 Born           1   3.1933118893025088E-002
 Born           2   4.8938019824684718E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.38638018087103926     
 Born           1   3.1933118893025088E-002
 Born           2   4.8938019824684718E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.38638018087103926     
 Born           1   3.1933118893025088E-002
 Born           2   4.8938019824684718E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38638018087103926     
 Born           1   3.1933118893025088E-002
 Born           2   4.8938019824684718E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.38638018087103926     
 Born           1   3.1933118893025088E-002
 Born           2   4.8938019824684718E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38638018087103926     
 Born           1   3.1933118893025088E-002
 Born           2   4.8938019824684718E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38638018087103926     
 Born           1   3.1933118893025088E-002
 Born           2   4.8938019824684718E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   119.57113385041139     
 Born           1   3.2985969194125588E-002
 Born           2   4.9678362202068327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   120.81790763144708     
 Born           1   3.1823574431761106E-002
 Born           2   4.8777914823954536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1872325948754540E-002
 Born           1   3.1823574431761106E-002
 Born           2   4.8777914823954536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1872325948754540E-002
 Born           1   3.1823574431761106E-002
 Born           2   4.8777914823954536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1872325948754540E-002
 Born           1   3.1823574431761106E-002
 Born           2   4.8777914823954536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1872325948754540E-002
 Born           1   3.1823574431761106E-002
 Born           2   4.8777914823954536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1872325948754540E-002
 Born           1   3.1823574431761106E-002
 Born           2   4.8777914823954536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1872325948754540E-002
 Born           1   3.1823574431761106E-002
 Born           2   4.8777914823954536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1872325948754540E-002
 Born           1   3.1823574431761106E-002
 Born           2   4.8777914823954536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1872325948754540E-002
 Born           1   3.1823574431761106E-002
 Born           2   4.8777914823954536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1872325948754540E-002
 Born           1   3.1823574431761106E-002
 Born           2   4.8777914823954536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1872325948754540E-002
 Born           1   3.1823574431761106E-002
 Born           2   4.8777914823954536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1872325948754540E-002
 Born           1   3.1823574431761106E-002
 Born           2   4.8777914823954536E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1154.0260125688183     
 Born           1   3.2985969194125588E-002
 Born           2   4.9678362202068327E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   120.81790763144708     
 Born           1   3.1823574431761106E-002
 Born           2   4.8777914823954536E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38556141112017916     
 Born           1   3.1823574431761106E-002
 Born           2   4.8777914823954536E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38556141112017916     
 Born           1   3.1823574431761106E-002
 Born           2   4.8777914823954536E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.38556141112017916     
 Born           1   3.1823574431761106E-002
 Born           2   4.8777914823954536E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38556141112017916     
 Born           1   3.1823574431761106E-002
 Born           2   4.8777914823954536E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.38556141112017916     
 Born           1   3.1823574431761106E-002
 Born           2   4.8777914823954536E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.38556141112017916     
 Born           1   3.1823574431761106E-002
 Born           2   4.8777914823954536E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.38556141112017916     
 Born           1   3.1823574431761106E-002
 Born           2   4.8777914823954536E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38556141112017916     
 Born           1   3.1823574431761106E-002
 Born           2   4.8777914823954536E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.38556141112017916     
 Born           1   3.1823574431761106E-002
 Born           2   4.8777914823954536E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38556141112017916     
 Born           1   3.1823574431761106E-002
 Born           2   4.8777914823954536E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38556141112017916     
 Born           1   3.1823574431761106E-002
 Born           2   4.8777914823954536E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   124.41056576849323     
 Born           1   3.2830131309521039E-002
 Born           2   4.9446893823335280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   125.91797566415345     
 Born           1   3.1668539332852720E-002
 Born           2   4.8551489410293131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1717065798706048E-002
 Born           1   3.1668539332852720E-002
 Born           2   4.8551489410293131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1717065798706048E-002
 Born           1   3.1668539332852720E-002
 Born           2   4.8551489410293131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1717065798706048E-002
 Born           1   3.1668539332852720E-002
 Born           2   4.8551489410293131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1717065798706048E-002
 Born           1   3.1668539332852720E-002
 Born           2   4.8551489410293131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1717065798706048E-002
 Born           1   3.1668539332852720E-002
 Born           2   4.8551489410293131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1717065798706048E-002
 Born           1   3.1668539332852720E-002
 Born           2   4.8551489410293131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1717065798706048E-002
 Born           1   3.1668539332852720E-002
 Born           2   4.8551489410293131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1717065798706048E-002
 Born           1   3.1668539332852720E-002
 Born           2   4.8551489410293131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1717065798706048E-002
 Born           1   3.1668539332852720E-002
 Born           2   4.8551489410293131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1717065798706048E-002
 Born           1   3.1668539332852720E-002
 Born           2   4.8551489410293131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1717065798706048E-002
 Born           1   3.1668539332852720E-002
 Born           2   4.8551489410293131E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1147.7718893583417     
 Born           1   3.2830131309521039E-002
 Born           2   4.9446893823335280E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   125.91797566415345     
 Born           1   3.1668539332852720E-002
 Born           2   4.8551489410293131E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38440320172476206     
 Born           1   3.1668539332852720E-002
 Born           2   4.8551489410293131E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38440320172476206     
 Born           1   3.1668539332852720E-002
 Born           2   4.8551489410293131E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.38440320172476206     
 Born           1   3.1668539332852720E-002
 Born           2   4.8551489410293131E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38440320172476206     
 Born           1   3.1668539332852720E-002
 Born           2   4.8551489410293131E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.38440320172476206     
 Born           1   3.1668539332852720E-002
 Born           2   4.8551489410293131E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.38440320172476206     
 Born           1   3.1668539332852720E-002
 Born           2   4.8551489410293131E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.38440320172476206     
 Born           1   3.1668539332852720E-002
 Born           2   4.8551489410293131E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38440320172476206     
 Born           1   3.1668539332852720E-002
 Born           2   4.8551489410293131E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.38440320172476206     
 Born           1   3.1668539332852720E-002
 Born           2   4.8551489410293131E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38440320172476206     
 Born           1   3.1668539332852720E-002
 Born           2   4.8551489410293131E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38440320172476206     
 Born           1   3.1668539332852720E-002
 Born           2   4.8551489410293131E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   131.45722319723768     
 Born           1   3.2626551687630276E-002
 Born           2   4.9144768088210733E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   132.95364786297975     
 Born           1   3.1471400167998487E-002
 Born           2   4.8263867438255450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1519640726714176E-002
 Born           1   3.1471400167998487E-002
 Born           2   4.8263867438255450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1519640726714176E-002
 Born           1   3.1471400167998487E-002
 Born           2   4.8263867438255450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1519640726714176E-002
 Born           1   3.1471400167998487E-002
 Born           2   4.8263867438255450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1519640726714176E-002
 Born           1   3.1471400167998487E-002
 Born           2   4.8263867438255450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1519640726714176E-002
 Born           1   3.1471400167998487E-002
 Born           2   4.8263867438255450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1519640726714176E-002
 Born           1   3.1471400167998487E-002
 Born           2   4.8263867438255450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1519640726714176E-002
 Born           1   3.1471400167998487E-002
 Born           2   4.8263867438255450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1519640726714176E-002
 Born           1   3.1471400167998487E-002
 Born           2   4.8263867438255450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1519640726714176E-002
 Born           1   3.1471400167998487E-002
 Born           2   4.8263867438255450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1519640726714176E-002
 Born           1   3.1471400167998487E-002
 Born           2   4.8263867438255450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1519640726714176E-002
 Born           1   3.1471400167998487E-002
 Born           2   4.8263867438255450E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1139.6262473356642     
 Born           1   3.2626551687630276E-002
 Born           2   4.9144768088210733E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   132.95364786297975     
 Born           1   3.1471400167998487E-002
 Born           2   4.8263867438255450E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38293139162985773     
 Born           1   3.1471400167998487E-002
 Born           2   4.8263867438255450E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38293139162985773     
 Born           1   3.1471400167998487E-002
 Born           2   4.8263867438255450E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.38293139162985773     
 Born           1   3.1471400167998487E-002
 Born           2   4.8263867438255450E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38293139162985773     
 Born           1   3.1471400167998487E-002
 Born           2   4.8263867438255450E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.38293139162985773     
 Born           1   3.1471400167998487E-002
 Born           2   4.8263867438255450E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.38293139162985773     
 Born           1   3.1471400167998487E-002
 Born           2   4.8263867438255450E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.38293139162985773     
 Born           1   3.1471400167998487E-002
 Born           2   4.8263867438255450E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38293139162985773     
 Born           1   3.1471400167998487E-002
 Born           2   4.8263867438255450E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.38293139162985773     
 Born           1   3.1471400167998487E-002
 Born           2   4.8263867438255450E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38293139162985773     
 Born           1   3.1471400167998487E-002
 Born           2   4.8263867438255450E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38293139162985773     
 Born           1   3.1471400167998487E-002
 Born           2   4.8263867438255450E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   141.09703690291448     
 Born           1   3.2373278059635795E-002
 Born           2   4.8769274727304369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   142.23813961755968     
 Born           1   3.1236451605910962E-002
 Born           2   4.7921541501553704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1284351835114070E-002
 Born           1   3.1236451605910962E-002
 Born           2   4.7921541501553704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1284351835114070E-002
 Born           1   3.1236451605910962E-002
 Born           2   4.7921541501553704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1284351835114070E-002
 Born           1   3.1236451605910962E-002
 Born           2   4.7921541501553704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1284351835114070E-002
 Born           1   3.1236451605910962E-002
 Born           2   4.7921541501553704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1284351835114070E-002
 Born           1   3.1236451605910962E-002
 Born           2   4.7921541501553704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1284351835114070E-002
 Born           1   3.1236451605910962E-002
 Born           2   4.7921541501553704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1284351835114070E-002
 Born           1   3.1236451605910962E-002
 Born           2   4.7921541501553704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1284351835114070E-002
 Born           1   3.1236451605910962E-002
 Born           2   4.7921541501553704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1284351835114070E-002
 Born           1   3.1236451605910962E-002
 Born           2   4.7921541501553704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1284351835114070E-002
 Born           1   3.1236451605910962E-002
 Born           2   4.7921541501553704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1284351835114070E-002
 Born           1   3.1236451605910962E-002
 Born           2   4.7921541501553704E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1129.5041247614756     
 Born           1   3.2373278059635795E-002
 Born           2   4.8769274727304369E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   142.23813961755968     
 Born           1   3.1236451605910962E-002
 Born           2   4.7921541501553704E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38117852851792239     
 Born           1   3.1236451605910962E-002
 Born           2   4.7921541501553704E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38117852851792239     
 Born           1   3.1236451605910962E-002
 Born           2   4.7921541501553704E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.38117852851792239     
 Born           1   3.1236451605910962E-002
 Born           2   4.7921541501553704E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38117852851792239     
 Born           1   3.1236451605910962E-002
 Born           2   4.7921541501553704E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.38117852851792239     
 Born           1   3.1236451605910962E-002
 Born           2   4.7921541501553704E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.38117852851792239     
 Born           1   3.1236451605910962E-002
 Born           2   4.7921541501553704E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.38117852851792239     
 Born           1   3.1236451605910962E-002
 Born           2   4.7921541501553704E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38117852851792239     
 Born           1   3.1236451605910962E-002
 Born           2   4.7921541501553704E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.38117852851792239     
 Born           1   3.1236451605910962E-002
 Born           2   4.7921541501553704E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38117852851792239     
 Born           1   3.1236451605910962E-002
 Born           2   4.7921541501553704E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38117852851792239     
 Born           1   3.1236451605910962E-002
 Born           2   4.7921541501553704E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   153.80456323262118     
 Born           1   3.2064845610181684E-002
 Born           2   4.8312493237520882E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   154.17213269525550     
 Born           1   3.0968783011038198E-002
 Born           2   4.7532196169600392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1016296106998416E-002
 Born           1   3.0968783011038198E-002
 Born           2   4.7532196169600392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1016296106998416E-002
 Born           1   3.0968783011038198E-002
 Born           2   4.7532196169600392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1016296106998416E-002
 Born           1   3.0968783011038198E-002
 Born           2   4.7532196169600392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1016296106998416E-002
 Born           1   3.0968783011038198E-002
 Born           2   4.7532196169600392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1016296106998416E-002
 Born           1   3.0968783011038198E-002
 Born           2   4.7532196169600392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1016296106998416E-002
 Born           1   3.0968783011038198E-002
 Born           2   4.7532196169600392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1016296106998416E-002
 Born           1   3.0968783011038198E-002
 Born           2   4.7532196169600392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1016296106998416E-002
 Born           1   3.0968783011038198E-002
 Born           2   4.7532196169600392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1016296106998416E-002
 Born           1   3.0968783011038198E-002
 Born           2   4.7532196169600392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1016296106998416E-002
 Born           1   3.0968783011038198E-002
 Born           2   4.7532196169600392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1016296106998416E-002
 Born           1   3.0968783011038198E-002
 Born           2   4.7532196169600392E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1117.1400466335090     
 Born           1   3.2064845610181684E-002
 Born           2   4.8312493237520882E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   154.17213269525550     
 Born           1   3.0968783011038198E-002
 Born           2   4.7532196169600392E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.37918263054445228     
 Born           1   3.0968783011038198E-002
 Born           2   4.7532196169600392E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.37918263054445228     
 Born           1   3.0968783011038198E-002
 Born           2   4.7532196169600392E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.37918263054445228     
 Born           1   3.0968783011038198E-002
 Born           2   4.7532196169600392E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.37918263054445228     
 Born           1   3.0968783011038198E-002
 Born           2   4.7532196169600392E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.37918263054445228     
 Born           1   3.0968783011038198E-002
 Born           2   4.7532196169600392E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.37918263054445228     
 Born           1   3.0968783011038198E-002
 Born           2   4.7532196169600392E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.37918263054445228     
 Born           1   3.0968783011038198E-002
 Born           2   4.7532196169600392E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.37918263054445228     
 Born           1   3.0968783011038198E-002
 Born           2   4.7532196169600392E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.37918263054445228     
 Born           1   3.0968783011038198E-002
 Born           2   4.7532196169600392E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.37918263054445228     
 Born           1   3.0968783011038198E-002
 Born           2   4.7532196169600392E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.37918263054445228     
 Born           1   3.0968783011038198E-002
 Born           2   4.7532196169600392E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   170.12704063266060     
 Born           1   3.1689488202917955E-002
 Born           2   4.7757080986603271E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   169.22944602961039     
 Born           1   3.0674134902688093E-002
 Born           2   4.7104482519454542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0721222643277014E-002
 Born           1   3.0674134902688093E-002
 Born           2   4.7104482519454542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0721222643277014E-002
 Born           1   3.0674134902688093E-002
 Born           2   4.7104482519454542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0721222643277014E-002
 Born           1   3.0674134902688093E-002
 Born           2   4.7104482519454542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0721222643277014E-002
 Born           1   3.0674134902688093E-002
 Born           2   4.7104482519454542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0721222643277014E-002
 Born           1   3.0674134902688093E-002
 Born           2   4.7104482519454542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0721222643277014E-002
 Born           1   3.0674134902688093E-002
 Born           2   4.7104482519454542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0721222643277014E-002
 Born           1   3.0674134902688093E-002
 Born           2   4.7104482519454542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0721222643277014E-002
 Born           1   3.0674134902688093E-002
 Born           2   4.7104482519454542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0721222643277014E-002
 Born           1   3.0674134902688093E-002
 Born           2   4.7104482519454542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0721222643277014E-002
 Born           1   3.0674134902688093E-002
 Born           2   4.7104482519454542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0721222643277014E-002
 Born           1   3.0674134902688093E-002
 Born           2   4.7104482519454542E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1101.9398883454758     
 Born           1   3.1689488202917955E-002
 Born           2   4.7757080986603271E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   169.22944602961039     
 Born           1   3.0674134902688093E-002
 Born           2   4.7104482519454542E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.37698533224517516     
 Born           1   3.0674134902688093E-002
 Born           2   4.7104482519454542E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.37698533224517516     
 Born           1   3.0674134902688093E-002
 Born           2   4.7104482519454542E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.37698533224517516     
 Born           1   3.0674134902688093E-002
 Born           2   4.7104482519454542E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.37698533224517516     
 Born           1   3.0674134902688093E-002
 Born           2   4.7104482519454542E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.37698533224517516     
 Born           1   3.0674134902688093E-002
 Born           2   4.7104482519454542E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.37698533224517516     
 Born           1   3.0674134902688093E-002
 Born           2   4.7104482519454542E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.37698533224517516     
 Born           1   3.0674134902688093E-002
 Born           2   4.7104482519454542E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.37698533224517516     
 Born           1   3.0674134902688093E-002
 Born           2   4.7104482519454542E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.37698533224517516     
 Born           1   3.0674134902688093E-002
 Born           2   4.7104482519454542E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.37698533224517516     
 Born           1   3.0674134902688093E-002
 Born           2   4.7104482519454542E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.37698533224517516     
 Born           1   3.0674134902688093E-002
 Born           2   4.7104482519454542E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   190.62047264379143     
 Born           1   3.1225175134859087E-002
 Born           2   4.7070233271088177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   187.89999862211525     
 Born           1   3.0358715298292822E-002
 Born           2   4.6647726837018526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0405348717344922E-002
 Born           1   3.0358715298292822E-002
 Born           2   4.6647726837018526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0405348717344922E-002
 Born           1   3.0358715298292822E-002
 Born           2   4.6647726837018526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0405348717344922E-002
 Born           1   3.0358715298292822E-002
 Born           2   4.6647726837018526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0405348717344922E-002
 Born           1   3.0358715298292822E-002
 Born           2   4.6647726837018526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0405348717344922E-002
 Born           1   3.0358715298292822E-002
 Born           2   4.6647726837018526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0405348717344922E-002
 Born           1   3.0358715298292822E-002
 Born           2   4.6647726837018526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0405348717344922E-002
 Born           1   3.0358715298292822E-002
 Born           2   4.6647726837018526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0405348717344922E-002
 Born           1   3.0358715298292822E-002
 Born           2   4.6647726837018526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0405348717344922E-002
 Born           1   3.0358715298292822E-002
 Born           2   4.6647726837018526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0405348717344922E-002
 Born           1   3.0358715298292822E-002
 Born           2   4.6647726837018526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0405348717344922E-002
 Born           1   3.0358715298292822E-002
 Born           2   4.6647726837018526E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1082.7655431208132     
 Born           1   3.1225175134859087E-002
 Born           2   4.7070233271088177E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   187.89999862211525     
 Born           1   3.0358715298292822E-002
 Born           2   4.6647726837018526E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.37462903602767172     
 Born           1   3.0358715298292822E-002
 Born           2   4.6647726837018526E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.37462903602767172     
 Born           1   3.0358715298292822E-002
 Born           2   4.6647726837018526E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.37462903602767172     
 Born           1   3.0358715298292822E-002
 Born           2   4.6647726837018526E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.37462903602767172     
 Born           1   3.0358715298292822E-002
 Born           2   4.6647726837018526E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.37462903602767172     
 Born           1   3.0358715298292822E-002
 Born           2   4.6647726837018526E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.37462903602767172     
 Born           1   3.0358715298292822E-002
 Born           2   4.6647726837018526E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.37462903602767172     
 Born           1   3.0358715298292822E-002
 Born           2   4.6647726837018526E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.37462903602767172     
 Born           1   3.0358715298292822E-002
 Born           2   4.6647726837018526E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.37462903602767172     
 Born           1   3.0358715298292822E-002
 Born           2   4.6647726837018526E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.37462903602767172     
 Born           1   3.0358715298292822E-002
 Born           2   4.6647726837018526E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.37462903602767172     
 Born           1   3.0358715298292822E-002
 Born           2   4.6647726837018526E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   215.68645092732615     
 Born           1   3.0635069785652860E-002
 Born           2   4.6196642935966737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   210.54448033870113     
 Born           1   3.0028959178936748E-002
 Born           2   4.6171546140696654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0075118858301785E-002
 Born           1   3.0028959178936748E-002
 Born           2   4.6171546140696654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0075118858301785E-002
 Born           1   3.0028959178936748E-002
 Born           2   4.6171546140696654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0075118858301785E-002
 Born           1   3.0028959178936748E-002
 Born           2   4.6171546140696654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0075118858301785E-002
 Born           1   3.0028959178936748E-002
 Born           2   4.6171546140696654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0075118858301785E-002
 Born           1   3.0028959178936748E-002
 Born           2   4.6171546140696654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0075118858301785E-002
 Born           1   3.0028959178936748E-002
 Born           2   4.6171546140696654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0075118858301785E-002
 Born           1   3.0028959178936748E-002
 Born           2   4.6171546140696654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0075118858301785E-002
 Born           1   3.0028959178936748E-002
 Born           2   4.6171546140696654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0075118858301785E-002
 Born           1   3.0028959178936748E-002
 Born           2   4.6171546140696654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0075118858301785E-002
 Born           1   3.0028959178936748E-002
 Born           2   4.6171546140696654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0075118858301785E-002
 Born           1   3.0028959178936748E-002
 Born           2   4.6171546140696654E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1057.6726853327837     
 Born           1   3.0635069785652860E-002
 Born           2   4.6196642935966737E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   210.54448033870113     
 Born           1   3.0028959178936748E-002
 Born           2   4.6171546140696654E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.37215244299838313     
 Born           1   3.0028959178936748E-002
 Born           2   4.6171546140696654E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.37215244299838313     
 Born           1   3.0028959178936748E-002
 Born           2   4.6171546140696654E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.37215244299838313     
 Born           1   3.0028959178936748E-002
 Born           2   4.6171546140696654E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.37215244299838313     
 Born           1   3.0028959178936748E-002
 Born           2   4.6171546140696654E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.37215244299838313     
 Born           1   3.0028959178936748E-002
 Born           2   4.6171546140696654E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.37215244299838313     
 Born           1   3.0028959178936748E-002
 Born           2   4.6171546140696654E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.37215244299838313     
 Born           1   3.0028959178936748E-002
 Born           2   4.6171546140696654E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.37215244299838313     
 Born           1   3.0028959178936748E-002
 Born           2   4.6171546140696654E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.37215244299838313     
 Born           1   3.0028959178936748E-002
 Born           2   4.6171546140696654E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.37215244299838313     
 Born           1   3.0028959178936748E-002
 Born           2   4.6171546140696654E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.37215244299838313     
 Born           1   3.0028959178936748E-002
 Born           2   4.6171546140696654E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   245.24225168519720     
 Born           1   2.9865445759633080E-002
 Born           2   4.5054949985547088E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   237.10107160566318     
 Born           1   2.9691202064436970E-002
 Born           2   4.5685322859828133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9736877901777068E-002
 Born           1   2.9691202064436970E-002
 Born           2   4.5685322859828133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9736877901777068E-002
 Born           1   2.9691202064436970E-002
 Born           2   4.5685322859828133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9736877901777068E-002
 Born           1   2.9691202064436970E-002
 Born           2   4.5685322859828133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9736877901777068E-002
 Born           1   2.9691202064436970E-002
 Born           2   4.5685322859828133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9736877901777068E-002
 Born           1   2.9691202064436970E-002
 Born           2   4.5685322859828133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9736877901777068E-002
 Born           1   2.9691202064436970E-002
 Born           2   4.5685322859828133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9736877901777068E-002
 Born           1   2.9691202064436970E-002
 Born           2   4.5685322859828133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9736877901777068E-002
 Born           1   2.9691202064436970E-002
 Born           2   4.5685322859828133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9736877901777068E-002
 Born           1   2.9691202064436970E-002
 Born           2   4.5685322859828133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9736877901777068E-002
 Born           1   2.9691202064436970E-002
 Born           2   4.5685322859828133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9736877901777068E-002
 Born           1   2.9691202064436970E-002
 Born           2   4.5685322859828133E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1023.7362614281581     
 Born           1   2.9865445759633080E-002
 Born           2   4.5054949985547088E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   237.10107160566318     
 Born           1   2.9691202064436970E-002
 Born           2   4.5685322859828133E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.36958346091183253     
 Born           1   2.9691202064436970E-002
 Born           2   4.5685322859828133E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.36958346091183253     
 Born           1   2.9691202064436970E-002
 Born           2   4.5685322859828133E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.36958346091183253     
 Born           1   2.9691202064436970E-002
 Born           2   4.5685322859828133E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.36958346091183253     
 Born           1   2.9691202064436970E-002
 Born           2   4.5685322859828133E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.36958346091183253     
 Born           1   2.9691202064436970E-002
 Born           2   4.5685322859828133E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.36958346091183253     
 Born           1   2.9691202064436970E-002
 Born           2   4.5685322859828133E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.36958346091183253     
 Born           1   2.9691202064436970E-002
 Born           2   4.5685322859828133E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.36958346091183253     
 Born           1   2.9691202064436970E-002
 Born           2   4.5685322859828133E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.36958346091183253     
 Born           1   2.9691202064436970E-002
 Born           2   4.5685322859828133E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.36958346091183253     
 Born           1   2.9691202064436970E-002
 Born           2   4.5685322859828133E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.36958346091183253     
 Born           1   2.9691202064436970E-002
 Born           2   4.5685322859828133E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   278.20706575832048     
 Born           1   2.8854103657208533E-002
 Born           2   4.3549842220582337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   266.63038927714558     
 Born           1   2.9351220227672344E-002
 Born           2   4.5197464022000587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9396410463332603E-002
 Born           1   2.9351220227672344E-002
 Born           2   4.5197464022000587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9396410463332603E-002
 Born           1   2.9351220227672344E-002
 Born           2   4.5197464022000587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9396410463332603E-002
 Born           1   2.9351220227672344E-002
 Born           2   4.5197464022000587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9396410463332603E-002
 Born           1   2.9351220227672344E-002
 Born           2   4.5197464022000587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9396410463332603E-002
 Born           1   2.9351220227672344E-002
 Born           2   4.5197464022000587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9396410463332603E-002
 Born           1   2.9351220227672344E-002
 Born           2   4.5197464022000587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9396410463332603E-002
 Born           1   2.9351220227672344E-002
 Born           2   4.5197464022000587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9396410463332603E-002
 Born           1   2.9351220227672344E-002
 Born           2   4.5197464022000587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9396410463332603E-002
 Born           1   2.9351220227672344E-002
 Born           2   4.5197464022000587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9396410463332603E-002
 Born           1   2.9351220227672344E-002
 Born           2   4.5197464022000587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9396410463332603E-002
 Born           1   2.9351220227672344E-002
 Born           2   4.5197464022000587E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   977.34869839873625     
 Born           1   2.8854103657208533E-002
 Born           2   4.3549842220582337E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   266.63038927714558     
 Born           1   2.9351220227672344E-002
 Born           2   4.5197464022000587E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.36692803297975607     
 Born           1   2.9351220227672344E-002
 Born           2   4.5197464022000587E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.36692803297975607     
 Born           1   2.9351220227672344E-002
 Born           2   4.5197464022000587E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.36692803297975607     
 Born           1   2.9351220227672344E-002
 Born           2   4.5197464022000587E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.36692803297975607     
 Born           1   2.9351220227672344E-002
 Born           2   4.5197464022000587E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.36692803297975607     
 Born           1   2.9351220227672344E-002
 Born           2   4.5197464022000587E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.36692803297975607     
 Born           1   2.9351220227672344E-002
 Born           2   4.5197464022000587E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.36692803297975607     
 Born           1   2.9351220227672344E-002
 Born           2   4.5197464022000587E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.36692803297975607     
 Born           1   2.9351220227672344E-002
 Born           2   4.5197464022000587E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.36692803297975607     
 Born           1   2.9351220227672344E-002
 Born           2   4.5197464022000587E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.36692803297975607     
 Born           1   2.9351220227672344E-002
 Born           2   4.5197464022000587E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.36692803297975607     
 Born           1   2.9351220227672344E-002
 Born           2   4.5197464022000587E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   312.02353288750430     
 Born           1   2.7561421935084960E-002
 Born           2   4.1618549604258751E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   296.89645524195180     
 Born           1   2.9013564878080808E-002
 Born           2   4.4714333018905094E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9058274052410033E-002
 Born           1   2.9013564878080808E-002
 Born           2   4.4714333018905094E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9058274052410033E-002
 Born           1   2.9013564878080808E-002
 Born           2   4.4714333018905094E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9058274052410033E-002
 Born           1   2.9013564878080808E-002
 Born           2   4.4714333018905094E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9058274052410033E-002
 Born           1   2.9013564878080808E-002
 Born           2   4.4714333018905094E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9058274052410033E-002
 Born           1   2.9013564878080808E-002
 Born           2   4.4714333018905094E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9058274052410033E-002
 Born           1   2.9013564878080808E-002
 Born           2   4.4714333018905094E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9058274052410033E-002
 Born           1   2.9013564878080808E-002
 Born           2   4.4714333018905094E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9058274052410033E-002
 Born           1   2.9013564878080808E-002
 Born           2   4.4714333018905094E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9058274052410033E-002
 Born           1   2.9013564878080808E-002
 Born           2   4.4714333018905094E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9058274052410033E-002
 Born           1   2.9013564878080808E-002
 Born           2   4.4714333018905094E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9058274052410033E-002
 Born           1   2.9013564878080808E-002
 Born           2   4.4714333018905094E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   915.63173303562678     
 Born           1   2.7561421935084960E-002
 Born           2   4.1618549604258751E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   296.89645524195180     
 Born           1   2.9013564878080808E-002
 Born           2   4.4714333018905094E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.36415320720252881     
 Born           1   2.9013564878080808E-002
 Born           2   4.4714333018905094E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.36415320720252881     
 Born           1   2.9013564878080808E-002
 Born           2   4.4714333018905094E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.36415320720252881     
 Born           1   2.9013564878080808E-002
 Born           2   4.4714333018905094E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.36415320720252881     
 Born           1   2.9013564878080808E-002
 Born           2   4.4714333018905094E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.36415320720252881     
 Born           1   2.9013564878080808E-002
 Born           2   4.4714333018905094E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.36415320720252881     
 Born           1   2.9013564878080808E-002
 Born           2   4.4714333018905094E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.36415320720252881     
 Born           1   2.9013564878080808E-002
 Born           2   4.4714333018905094E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.36415320720252881     
 Born           1   2.9013564878080808E-002
 Born           2   4.4714333018905094E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.36415320720252881     
 Born           1   2.9013564878080808E-002
 Born           2   4.4714333018905094E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.36415320720252881     
 Born           1   2.9013564878080808E-002
 Born           2   4.4714333018905094E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.36415320720252881     
 Born           1   2.9013564878080808E-002
 Born           2   4.4714333018905094E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   342.84068952343716     
 Born           1   2.6023777986065959E-002
 Born           2   3.9312176308092101E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   324.54071393361681     
 Born           1   2.8680588951147015E-002
 Born           2   4.4238705820759213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8724824315625605E-002
 Born           1   2.8680588951147015E-002
 Born           2   4.4238705820759213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8724824315625605E-002
 Born           1   2.8680588951147015E-002
 Born           2   4.4238705820759213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8724824315625605E-002
 Born           1   2.8680588951147015E-002
 Born           2   4.4238705820759213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8724824315625605E-002
 Born           1   2.8680588951147015E-002
 Born           2   4.4238705820759213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8724824315625605E-002
 Born           1   2.8680588951147015E-002
 Born           2   4.4238705820759213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8724824315625605E-002
 Born           1   2.8680588951147015E-002
 Born           2   4.4238705820759213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8724824315625605E-002
 Born           1   2.8680588951147015E-002
 Born           2   4.4238705820759213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8724824315625605E-002
 Born           1   2.8680588951147015E-002
 Born           2   4.4238705820759213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8724824315625605E-002
 Born           1   2.8680588951147015E-002
 Born           2   4.4238705820759213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8724824315625605E-002
 Born           1   2.8680588951147015E-002
 Born           2   4.4238705820759213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8724824315625605E-002
 Born           1   2.8680588951147015E-002
 Born           2   4.4238705820759213E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   839.15517467610653     
 Born           1   2.6023777986065959E-002
 Born           2   3.9312176308092101E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   324.54071393361681     
 Born           1   2.8680588951147015E-002
 Born           2   4.4238705820759213E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.36116381350628257     
 Born           1   2.8680588951147015E-002
 Born           2   4.4238705820759213E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.36116381350628257     
 Born           1   2.8680588951147015E-002
 Born           2   4.4238705820759213E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.36116381350628257     
 Born           1   2.8680588951147015E-002
 Born           2   4.4238705820759213E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.36116381350628257     
 Born           1   2.8680588951147015E-002
 Born           2   4.4238705820759213E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.36116381350628257     
 Born           1   2.8680588951147015E-002
 Born           2   4.4238705820759213E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.36116381350628257     
 Born           1   2.8680588951147015E-002
 Born           2   4.4238705820759213E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.36116381350628257     
 Born           1   2.8680588951147015E-002
 Born           2   4.4238705820759213E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.36116381350628257     
 Born           1   2.8680588951147015E-002
 Born           2   4.4238705820759213E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.36116381350628257     
 Born           1   2.8680588951147015E-002
 Born           2   4.4238705820759213E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.36116381350628257     
 Born           1   2.8680588951147015E-002
 Born           2   4.4238705820759213E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.36116381350628257     
 Born           1   2.8680588951147015E-002
 Born           2   4.4238705820759213E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   366.92814761388286     
 Born           1   2.4387048628651320E-002
 Born           2   3.6848056205561503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   346.34222151675078     
 Born           1   2.8351047482591419E-002
 Born           2   4.3767586664654725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8394813224211050E-002
 Born           1   2.8351047482591419E-002
 Born           2   4.3767586664654725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8394813224211050E-002
 Born           1   2.8351047482591419E-002
 Born           2   4.3767586664654725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8394813224211050E-002
 Born           1   2.8351047482591419E-002
 Born           2   4.3767586664654725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8394813224211050E-002
 Born           1   2.8351047482591419E-002
 Born           2   4.3767586664654725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8394813224211050E-002
 Born           1   2.8351047482591419E-002
 Born           2   4.3767586664654725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8394813224211050E-002
 Born           1   2.8351047482591419E-002
 Born           2   4.3767586664654725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8394813224211050E-002
 Born           1   2.8351047482591419E-002
 Born           2   4.3767586664654725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8394813224211050E-002
 Born           1   2.8351047482591419E-002
 Born           2   4.3767586664654725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8394813224211050E-002
 Born           1   2.8351047482591419E-002
 Born           2   4.3767586664654725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8394813224211050E-002
 Born           1   2.8351047482591419E-002
 Born           2   4.3767586664654725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8394813224211050E-002
 Born           1   2.8351047482591419E-002
 Born           2   4.3767586664654725E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   754.21370851409961     
 Born           1   2.4387048628651320E-002
 Born           2   3.6848056205561503E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   346.34222151675078     
 Born           1   2.8351047482591419E-002
 Born           2   4.3767586664654725E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.35777694366826668     
 Born           1   2.8351047482591419E-002
 Born           2   4.3767586664654725E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.35777694366826668     
 Born           1   2.8351047482591419E-002
 Born           2   4.3767586664654725E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.35777694366826668     
 Born           1   2.8351047482591419E-002
 Born           2   4.3767586664654725E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.35777694366826668     
 Born           1   2.8351047482591419E-002
 Born           2   4.3767586664654725E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.35777694366826668     
 Born           1   2.8351047482591419E-002
 Born           2   4.3767586664654725E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.35777694366826668     
 Born           1   2.8351047482591419E-002
 Born           2   4.3767586664654725E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.35777694366826668     
 Born           1   2.8351047482591419E-002
 Born           2   4.3767586664654725E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.35777694366826668     
 Born           1   2.8351047482591419E-002
 Born           2   4.3767586664654725E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.35777694366826668     
 Born           1   2.8351047482591419E-002
 Born           2   4.3767586664654725E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.35777694366826668     
 Born           1   2.8351047482591419E-002
 Born           2   4.3767586664654725E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.35777694366826668     
 Born           1   2.8351047482591419E-002
 Born           2   4.3767586664654725E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   382.60481062107289     
 Born           1   2.2857671198918916E-002
 Born           2   3.4536987162571334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   360.90035211753411     
 Born           1   2.8018187091262706E-002
 Born           2   4.3289283805416307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8061475631112776E-002
 Born           1   2.8018187091262706E-002
 Born           2   4.3289283805416307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8061475631112776E-002
 Born           1   2.8018187091262706E-002
 Born           2   4.3289283805416307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8061475631112776E-002
 Born           1   2.8018187091262706E-002
 Born           2   4.3289283805416307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8061475631112776E-002
 Born           1   2.8018187091262706E-002
 Born           2   4.3289283805416307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8061475631112776E-002
 Born           1   2.8018187091262706E-002
 Born           2   4.3289283805416307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8061475631112776E-002
 Born           1   2.8018187091262706E-002
 Born           2   4.3289283805416307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8061475631112776E-002
 Born           1   2.8018187091262706E-002
 Born           2   4.3289283805416307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8061475631112776E-002
 Born           1   2.8018187091262706E-002
 Born           2   4.3289283805416307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8061475631112776E-002
 Born           1   2.8018187091262706E-002
 Born           2   4.3289283805416307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8061475631112776E-002
 Born           1   2.8018187091262706E-002
 Born           2   4.3289283805416307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8061475631112776E-002
 Born           1   2.8018187091262706E-002
 Born           2   4.3289283805416307E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   671.43562926064283     
 Born           1   2.2857671198918916E-002
 Born           2   3.4536987162571334E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   360.90035211753411     
 Born           1   2.8018187091262706E-002
 Born           2   4.3289283805416307E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.35371062939162939     
 Born           1   2.8018187091262706E-002
 Born           2   4.3289283805416307E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.35371062939162939     
 Born           1   2.8018187091262706E-002
 Born           2   4.3289283805416307E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.35371062939162939     
 Born           1   2.8018187091262706E-002
 Born           2   4.3289283805416307E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.35371062939162939     
 Born           1   2.8018187091262706E-002
 Born           2   4.3289283805416307E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.35371062939162939     
 Born           1   2.8018187091262706E-002
 Born           2   4.3289283805416307E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.35371062939162939     
 Born           1   2.8018187091262706E-002
 Born           2   4.3289283805416307E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.35371062939162939     
 Born           1   2.8018187091262706E-002
 Born           2   4.3289283805416307E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.35371062939162939     
 Born           1   2.8018187091262706E-002
 Born           2   4.3289283805416307E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.35371062939162939     
 Born           1   2.8018187091262706E-002
 Born           2   4.3289283805416307E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.35371062939162939     
 Born           1   2.8018187091262706E-002
 Born           2   4.3289283805416307E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.35371062939162939     
 Born           1   2.8018187091262706E-002
 Born           2   4.3289283805416307E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   390.85150916369673     
 Born           1   2.1592126421562448E-002
 Born           2   3.2615894601055729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   369.10974887084711     
 Born           1   2.7667419657602194E-002
 Born           2   4.2779902271731496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7710199443405924E-002
 Born           1   2.7667419657602194E-002
 Born           2   4.2779902271731496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7710199443405924E-002
 Born           1   2.7667419657602194E-002
 Born           2   4.2779902271731496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7710199443405924E-002
 Born           1   2.7667419657602194E-002
 Born           2   4.2779902271731496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7710199443405924E-002
 Born           1   2.7667419657602194E-002
 Born           2   4.2779902271731496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7710199443405924E-002
 Born           1   2.7667419657602194E-002
 Born           2   4.2779902271731496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7710199443405924E-002
 Born           1   2.7667419657602194E-002
 Born           2   4.2779902271731496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7710199443405924E-002
 Born           1   2.7667419657602194E-002
 Born           2   4.2779902271731496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7710199443405924E-002
 Born           1   2.7667419657602194E-002
 Born           2   4.2779902271731496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7710199443405924E-002
 Born           1   2.7667419657602194E-002
 Born           2   4.2779902271731496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7710199443405924E-002
 Born           1   2.7667419657602194E-002
 Born           2   4.2779902271731496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7710199443405924E-002
 Born           1   2.7667419657602194E-002
 Born           2   4.2779902271731496E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   600.61142270788059     
 Born           1   2.1592126421562448E-002
 Born           2   3.2615894601055729E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   369.10974887084711     
 Born           1   2.7667419657602194E-002
 Born           2   4.2779902271731496E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.34862074715437574     
 Born           1   2.7667419657602194E-002
 Born           2   4.2779902271731496E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.34862074715437574     
 Born           1   2.7667419657602194E-002
 Born           2   4.2779902271731496E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.34862074715437574     
 Born           1   2.7667419657602194E-002
 Born           2   4.2779902271731496E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.34862074715437574     
 Born           1   2.7667419657602194E-002
 Born           2   4.2779902271731496E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.34862074715437574     
 Born           1   2.7667419657602194E-002
 Born           2   4.2779902271731496E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.34862074715437574     
 Born           1   2.7667419657602194E-002
 Born           2   4.2779902271731496E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.34862074715437574     
 Born           1   2.7667419657602194E-002
 Born           2   4.2779902271731496E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.34862074715437574     
 Born           1   2.7667419657602194E-002
 Born           2   4.2779902271731496E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.34862074715437574     
 Born           1   2.7667419657602194E-002
 Born           2   4.2779902271731496E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.34862074715437574     
 Born           1   2.7667419657602194E-002
 Born           2   4.2779902271731496E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.34862074715437574     
 Born           1   2.7667419657602194E-002
 Born           2   4.2779902271731496E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   394.10827101922013     
 Born           1   2.0633374287999551E-002
 Born           2   3.1151199552160820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   373.02621746486039     
 Born           1   2.7274163954060890E-002
 Born           2   4.2200080933032644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7316363993359676E-002
 Born           1   2.7274163954060890E-002
 Born           2   4.2200080933032644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7316363993359676E-002
 Born           1   2.7274163954060890E-002
 Born           2   4.2200080933032644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7316363993359676E-002
 Born           1   2.7274163954060890E-002
 Born           2   4.2200080933032644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7316363993359676E-002
 Born           1   2.7274163954060890E-002
 Born           2   4.2200080933032644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7316363993359676E-002
 Born           1   2.7274163954060890E-002
 Born           2   4.2200080933032644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7316363993359676E-002
 Born           1   2.7274163954060890E-002
 Born           2   4.2200080933032644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7316363993359676E-002
 Born           1   2.7274163954060890E-002
 Born           2   4.2200080933032644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7316363993359676E-002
 Born           1   2.7274163954060890E-002
 Born           2   4.2200080933032644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7316363993359676E-002
 Born           1   2.7274163954060890E-002
 Born           2   4.2200080933032644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7316363993359676E-002
 Born           1   2.7274163954060890E-002
 Born           2   4.2200080933032644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7316363993359676E-002
 Born           1   2.7274163954060890E-002
 Born           2   4.2200080933032644E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   545.99077697912423     
 Born           1   2.0633374287999551E-002
 Born           2   3.1151199552160820E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   373.02621746486039     
 Born           1   2.7274163954060890E-002
 Born           2   4.2200080933032644E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.34221919649682508     
 Born           1   2.7274163954060890E-002
 Born           2   4.2200080933032644E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.34221919649682508     
 Born           1   2.7274163954060890E-002
 Born           2   4.2200080933032644E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.34221919649682508     
 Born           1   2.7274163954060890E-002
 Born           2   4.2200080933032644E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.34221919649682508     
 Born           1   2.7274163954060890E-002
 Born           2   4.2200080933032644E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.34221919649682508     
 Born           1   2.7274163954060890E-002
 Born           2   4.2200080933032644E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.34221919649682508     
 Born           1   2.7274163954060890E-002
 Born           2   4.2200080933032644E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.34221919649682508     
 Born           1   2.7274163954060890E-002
 Born           2   4.2200080933032644E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.34221919649682508     
 Born           1   2.7274163954060890E-002
 Born           2   4.2200080933032644E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.34221919649682508     
 Born           1   2.7274163954060890E-002
 Born           2   4.2200080933032644E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.34221919649682508     
 Born           1   2.7274163954060890E-002
 Born           2   4.2200080933032644E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.34221919649682508     
 Born           1   2.7274163954060890E-002
 Born           2   4.2200080933032644E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   394.66124756381851     
 Born           1   1.9937289493567063E-002
 Born           2   3.0078491728559644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   374.41894452147807     
 Born           1   2.6803406269064415E-002
 Born           2   4.1494185847949612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6844899859770316E-002
 Born           1   2.6803406269064415E-002
 Born           2   4.1494185847949612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6844899859770316E-002
 Born           1   2.6803406269064415E-002
 Born           2   4.1494185847949612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6844899859770316E-002
 Born           1   2.6803406269064415E-002
 Born           2   4.1494185847949612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6844899859770316E-002
 Born           1   2.6803406269064415E-002
 Born           2   4.1494185847949612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6844899859770316E-002
 Born           1   2.6803406269064415E-002
 Born           2   4.1494185847949612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6844899859770316E-002
 Born           1   2.6803406269064415E-002
 Born           2   4.1494185847949612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6844899859770316E-002
 Born           1   2.6803406269064415E-002
 Born           2   4.1494185847949612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6844899859770316E-002
 Born           1   2.6803406269064415E-002
 Born           2   4.1494185847949612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6844899859770316E-002
 Born           1   2.6803406269064415E-002
 Born           2   4.1494185847949612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6844899859770316E-002
 Born           1   2.6803406269064415E-002
 Born           2   4.1494185847949612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6844899859770316E-002
 Born           1   2.6803406269064415E-002
 Born           2   4.1494185847949612E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   508.04222633414872     
 Born           1   1.9937289493567063E-002
 Born           2   3.0078491728559644E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   374.41894452147807     
 Born           1   2.6803406269064415E-002
 Born           2   4.1494185847949612E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.33444508127668138     
 Born           1   2.6803406269064415E-002
 Born           2   4.1494185847949612E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.33444508127668138     
 Born           1   2.6803406269064415E-002
 Born           2   4.1494185847949612E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.33444508127668138     
 Born           1   2.6803406269064415E-002
 Born           2   4.1494185847949612E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.33444508127668138     
 Born           1   2.6803406269064415E-002
 Born           2   4.1494185847949612E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.33444508127668138     
 Born           1   2.6803406269064415E-002
 Born           2   4.1494185847949612E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.33444508127668138     
 Born           1   2.6803406269064415E-002
 Born           2   4.1494185847949612E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.33444508127668138     
 Born           1   2.6803406269064415E-002
 Born           2   4.1494185847949612E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.33444508127668138     
 Born           1   2.6803406269064415E-002
 Born           2   4.1494185847949612E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.33444508127668138     
 Born           1   2.6803406269064415E-002
 Born           2   4.1494185847949612E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.33444508127668138     
 Born           1   2.6803406269064415E-002
 Born           2   4.1494185847949612E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.33444508127668138     
 Born           1   2.6803406269064415E-002
 Born           2   4.1494185847949612E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   393.78043027538871     
 Born           1   1.9431118962042762E-002
 Born           2   2.9290379282506050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   374.06281422361508     
 Born           1   2.6213780773756638E-002
 Born           2   4.0596200534295464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6254375130079305E-002
 Born           1   2.6213780773756638E-002
 Born           2   4.0596200534295464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6254375130079305E-002
 Born           1   2.6213780773756638E-002
 Born           2   4.0596200534295464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6254375130079305E-002
 Born           1   2.6213780773756638E-002
 Born           2   4.0596200534295464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6254375130079305E-002
 Born           1   2.6213780773756638E-002
 Born           2   4.0596200534295464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6254375130079305E-002
 Born           1   2.6213780773756638E-002
 Born           2   4.0596200534295464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6254375130079305E-002
 Born           1   2.6213780773756638E-002
 Born           2   4.0596200534295464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6254375130079305E-002
 Born           1   2.6213780773756638E-002
 Born           2   4.0596200534295464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6254375130079305E-002
 Born           1   2.6213780773756638E-002
 Born           2   4.0596200534295464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6254375130079305E-002
 Born           1   2.6213780773756638E-002
 Born           2   4.0596200534295464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6254375130079305E-002
 Born           1   2.6213780773756638E-002
 Born           2   4.0596200534295464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6254375130079305E-002
 Born           1   2.6213780773756638E-002
 Born           2   4.0596200534295464E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   481.95736669895905     
 Born           1   1.9431118962042762E-002
 Born           2   2.9290379282506050E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   374.06281422361508     
 Born           1   2.6213780773756638E-002
 Born           2   4.0596200534295464E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.32556664522695217     
 Born           1   2.6213780773756638E-002
 Born           2   4.0596200534295464E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.32556664522695217     
 Born           1   2.6213780773756638E-002
 Born           2   4.0596200534295464E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.32556664522695217     
 Born           1   2.6213780773756638E-002
 Born           2   4.0596200534295464E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.32556664522695217     
 Born           1   2.6213780773756638E-002
 Born           2   4.0596200534295464E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.32556664522695217     
 Born           1   2.6213780773756638E-002
 Born           2   4.0596200534295464E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.32556664522695217     
 Born           1   2.6213780773756638E-002
 Born           2   4.0596200534295464E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.32556664522695217     
 Born           1   2.6213780773756638E-002
 Born           2   4.0596200534295464E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.32556664522695217     
 Born           1   2.6213780773756638E-002
 Born           2   4.0596200534295464E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.32556664522695217     
 Born           1   2.6213780773756638E-002
 Born           2   4.0596200534295464E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.32556664522695217     
 Born           1   2.6213780773756638E-002
 Born           2   4.0596200534295464E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.32556664522695217     
 Born           1   2.6213780773756638E-002
 Born           2   4.0596200534295464E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   391.63753851126364     
 Born           1   1.9050920910259592E-002
 Born           2   2.8692467841020714E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   371.80599069017677     
 Born           1   2.5469132183766466E-002
 Born           2   3.9447233279509943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5508575585780482E-002
 Born           1   2.5469132183766466E-002
 Born           2   3.9447233279509943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5508575585780482E-002
 Born           1   2.5469132183766466E-002
 Born           2   3.9447233279509943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5508575585780482E-002
 Born           1   2.5469132183766466E-002
 Born           2   3.9447233279509943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5508575585780482E-002
 Born           1   2.5469132183766466E-002
 Born           2   3.9447233279509943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5508575585780482E-002
 Born           1   2.5469132183766466E-002
 Born           2   3.9447233279509943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5508575585780482E-002
 Born           1   2.5469132183766466E-002
 Born           2   3.9447233279509943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5508575585780482E-002
 Born           1   2.5469132183766466E-002
 Born           2   3.9447233279509943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5508575585780482E-002
 Born           1   2.5469132183766466E-002
 Born           2   3.9447233279509943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5508575585780482E-002
 Born           1   2.5469132183766466E-002
 Born           2   3.9447233279509943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5508575585780482E-002
 Born           1   2.5469132183766466E-002
 Born           2   3.9447233279509943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5508575585780482E-002
 Born           1   2.5469132183766466E-002
 Born           2   3.9447233279509943E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   464.46090059505019     
 Born           1   1.9050920910259592E-002
 Born           2   2.8692467841020714E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   371.80599069017677     
 Born           1   2.5469132183766466E-002
 Born           2   3.9447233279509943E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.31611000244026699     
 Born           1   2.5469132183766466E-002
 Born           2   3.9447233279509943E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.31611000244026699     
 Born           1   2.5469132183766466E-002
 Born           2   3.9447233279509943E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.31611000244026699     
 Born           1   2.5469132183766466E-002
 Born           2   3.9447233279509943E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.31611000244026699     
 Born           1   2.5469132183766466E-002
 Born           2   3.9447233279509943E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.31611000244026699     
 Born           1   2.5469132183766466E-002
 Born           2   3.9447233279509943E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.31611000244026699     
 Born           1   2.5469132183766466E-002
 Born           2   3.9447233279509943E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.31611000244026699     
 Born           1   2.5469132183766466E-002
 Born           2   3.9447233279509943E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.31611000244026699     
 Born           1   2.5469132183766466E-002
 Born           2   3.9447233279509943E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.31611000244026699     
 Born           1   2.5469132183766466E-002
 Born           2   3.9447233279509943E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.31611000244026699     
 Born           1   2.5469132183766466E-002
 Born           2   3.9447233279509943E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.31611000244026699     
 Born           1   2.5469132183766466E-002
 Born           2   3.9447233279509943E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   387.65267365870056     
 Born           1   1.8752429348610059E-002
 Born           2   2.8219447185429385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   367.07331254034864     
 Born           1   2.4556925981415359E-002
 Born           2   3.8024357335139370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4594943804070769E-002
 Born           1   2.4556925981415359E-002
 Born           2   3.8024357335139370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4594943804070769E-002
 Born           1   2.4556925981415359E-002
 Born           2   3.8024357335139370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4594943804070769E-002
 Born           1   2.4556925981415359E-002
 Born           2   3.8024357335139370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4594943804070769E-002
 Born           1   2.4556925981415359E-002
 Born           2   3.8024357335139370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4594943804070769E-002
 Born           1   2.4556925981415359E-002
 Born           2   3.8024357335139370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4594943804070769E-002
 Born           1   2.4556925981415359E-002
 Born           2   3.8024357335139370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4594943804070769E-002
 Born           1   2.4556925981415359E-002
 Born           2   3.8024357335139370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4594943804070769E-002
 Born           1   2.4556925981415359E-002
 Born           2   3.8024357335139370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4594943804070769E-002
 Born           1   2.4556925981415359E-002
 Born           2   3.8024357335139370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4594943804070769E-002
 Born           1   2.4556925981415359E-002
 Born           2   3.8024357335139370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4594943804070769E-002
 Born           1   2.4556925981415359E-002
 Born           2   3.8024357335139370E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   452.44934908756653     
 Born           1   1.8752429348610059E-002
 Born           2   2.8219447185429385E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   367.07331254034864     
 Born           1   2.4556925981415359E-002
 Born           2   3.8024357335139370E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.30666957106720794     
 Born           1   2.4556925981415359E-002
 Born           2   3.8024357335139370E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.30666957106720794     
 Born           1   2.4556925981415359E-002
 Born           2   3.8024357335139370E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.30666957106720794     
 Born           1   2.4556925981415359E-002
 Born           2   3.8024357335139370E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.30666957106720794     
 Born           1   2.4556925981415359E-002
 Born           2   3.8024357335139370E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.30666957106720794     
 Born           1   2.4556925981415359E-002
 Born           2   3.8024357335139370E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.30666957106720794     
 Born           1   2.4556925981415359E-002
 Born           2   3.8024357335139370E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.30666957106720794     
 Born           1   2.4556925981415359E-002
 Born           2   3.8024357335139370E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.30666957106720794     
 Born           1   2.4556925981415359E-002
 Born           2   3.8024357335139370E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.30666957106720794     
 Born           1   2.4556925981415359E-002
 Born           2   3.8024357335139370E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.30666957106720794     
 Born           1   2.4556925981415359E-002
 Born           2   3.8024357335139370E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.30666957106720794     
 Born           1   2.4556925981415359E-002
 Born           2   3.8024357335139370E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   381.04494926677364     
 Born           1   1.8508740179229575E-002
 Born           2   2.7831580055185889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   359.48999405254938     
 Born           1   2.3504940569908421E-002
 Born           2   3.6367918559080320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3541298674730926E-002
 Born           1   2.3504940569908421E-002
 Born           2   3.6367918559080320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3541298674730926E-002
 Born           1   2.3504940569908421E-002
 Born           2   3.6367918559080320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3541298674730926E-002
 Born           1   2.3504940569908421E-002
 Born           2   3.6367918559080320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3541298674730926E-002
 Born           1   2.3504940569908421E-002
 Born           2   3.6367918559080320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3541298674730926E-002
 Born           1   2.3504940569908421E-002
 Born           2   3.6367918559080320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3541298674730926E-002
 Born           1   2.3504940569908421E-002
 Born           2   3.6367918559080320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3541298674730926E-002
 Born           1   2.3504940569908421E-002
 Born           2   3.6367918559080320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3541298674730926E-002
 Born           1   2.3504940569908421E-002
 Born           2   3.6367918559080320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3541298674730926E-002
 Born           1   2.3504940569908421E-002
 Born           2   3.6367918559080320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3541298674730926E-002
 Born           1   2.3504940569908421E-002
 Born           2   3.6367918559080320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3541298674730926E-002
 Born           1   2.3504940569908421E-002
 Born           2   3.6367918559080320E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   443.87566463152712     
 Born           1   1.8508740179229575E-002
 Born           2   2.7831580055185889E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   359.48999405254938     
 Born           1   2.3504940569908421E-002
 Born           2   3.6367918559080320E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.29774466633684998     
 Born           1   2.3504940569908421E-002
 Born           2   3.6367918559080320E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.29774466633684998     
 Born           1   2.3504940569908421E-002
 Born           2   3.6367918559080320E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.29774466633684998     
 Born           1   2.3504940569908421E-002
 Born           2   3.6367918559080320E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.29774466633684998     
 Born           1   2.3504940569908421E-002
 Born           2   3.6367918559080320E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.29774466633684998     
 Born           1   2.3504940569908421E-002
 Born           2   3.6367918559080320E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.29774466633684998     
 Born           1   2.3504940569908421E-002
 Born           2   3.6367918559080320E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.29774466633684998     
 Born           1   2.3504940569908421E-002
 Born           2   3.6367918559080320E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.29774466633684998     
 Born           1   2.3504940569908421E-002
 Born           2   3.6367918559080320E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.29774466633684998     
 Born           1   2.3504940569908421E-002
 Born           2   3.6367918559080320E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.29774466633684998     
 Born           1   2.3504940569908421E-002
 Born           2   3.6367918559080320E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.29774466633684998     
 Born           1   2.3504940569908421E-002
 Born           2   3.6367918559080320E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   371.41700598883756     
 Born           1   1.8304877062776032E-002
 Born           2   2.7506641317537206E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   349.32073585961359     
 Born           1   2.2382593940003317E-002
 Born           2   3.4585569355780026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2417166127780875E-002
 Born           1   2.2382593940003317E-002
 Born           2   3.4585569355780026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2417166127780875E-002
 Born           1   2.2382593940003317E-002
 Born           2   3.4585569355780026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2417166127780875E-002
 Born           1   2.2382593940003317E-002
 Born           2   3.4585569355780026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2417166127780875E-002
 Born           1   2.2382593940003317E-002
 Born           2   3.4585569355780026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2417166127780875E-002
 Born           1   2.2382593940003317E-002
 Born           2   3.4585569355780026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2417166127780875E-002
 Born           1   2.2382593940003317E-002
 Born           2   3.4585569355780026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2417166127780875E-002
 Born           1   2.2382593940003317E-002
 Born           2   3.4585569355780026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2417166127780875E-002
 Born           1   2.2382593940003317E-002
 Born           2   3.4585569355780026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2417166127780875E-002
 Born           1   2.2382593940003317E-002
 Born           2   3.4585569355780026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2417166127780875E-002
 Born           1   2.2382593940003317E-002
 Born           2   3.4585569355780026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2417166127780875E-002
 Born           1   2.2382593940003317E-002
 Born           2   3.4585569355780026E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   437.47876410304946     
 Born           1   1.8304877062776032E-002
 Born           2   2.7506641317537206E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   349.32073585961359     
 Born           1   2.2382593940003317E-002
 Born           2   3.4585569355780026E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.28967481874507356     
 Born           1   2.2382593940003317E-002
 Born           2   3.4585569355780026E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.28967481874507356     
 Born           1   2.2382593940003317E-002
 Born           2   3.4585569355780026E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.28967481874507356     
 Born           1   2.2382593940003317E-002
 Born           2   3.4585569355780026E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.28967481874507356     
 Born           1   2.2382593940003317E-002
 Born           2   3.4585569355780026E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.28967481874507356     
 Born           1   2.2382593940003317E-002
 Born           2   3.4585569355780026E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.28967481874507356     
 Born           1   2.2382593940003317E-002
 Born           2   3.4585569355780026E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.28967481874507356     
 Born           1   2.2382593940003317E-002
 Born           2   3.4585569355780026E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.28967481874507356     
 Born           1   2.2382593940003317E-002
 Born           2   3.4585569355780026E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.28967481874507356     
 Born           1   2.2382593940003317E-002
 Born           2   3.4585569355780026E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.28967481874507356     
 Born           1   2.2382593940003317E-002
 Born           2   3.4585569355780026E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.28967481874507356     
 Born           1   2.2382593940003317E-002
 Born           2   3.4585569355780026E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   359.12650141509766     
 Born           1   1.8133141255607704E-002
 Born           2   2.7233071686671490E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   337.50606747230944     
 Born           1   2.1281446814871905E-002
 Born           2   3.2823124552034845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1314253084332154E-002
 Born           1   2.1281446814871905E-002
 Born           2   3.2823124552034845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1314253084332154E-002
 Born           1   2.1281446814871905E-002
 Born           2   3.2823124552034845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1314253084332154E-002
 Born           1   2.1281446814871905E-002
 Born           2   3.2823124552034845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1314253084332154E-002
 Born           1   2.1281446814871905E-002
 Born           2   3.2823124552034845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1314253084332154E-002
 Born           1   2.1281446814871905E-002
 Born           2   3.2823124552034845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1314253084332154E-002
 Born           1   2.1281446814871905E-002
 Born           2   3.2823124552034845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1314253084332154E-002
 Born           1   2.1281446814871905E-002
 Born           2   3.2823124552034845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1314253084332154E-002
 Born           1   2.1281446814871905E-002
 Born           2   3.2823124552034845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1314253084332154E-002
 Born           1   2.1281446814871905E-002
 Born           2   3.2823124552034845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1314253084332154E-002
 Born           1   2.1281446814871905E-002
 Born           2   3.2823124552034845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1314253084332154E-002
 Born           1   2.1281446814871905E-002
 Born           2   3.2823124552034845E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   432.52731863862897     
 Born           1   1.8133141255607704E-002
 Born           2   2.7233071686671490E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   337.50606747230944     
 Born           1   2.1281446814871905E-002
 Born           2   3.2823124552034845E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.28265193317633497     
 Born           1   2.1281446814871905E-002
 Born           2   3.2823124552034845E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.28265193317633497     
 Born           1   2.1281446814871905E-002
 Born           2   3.2823124552034845E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.28265193317633497     
 Born           1   2.1281446814871905E-002
 Born           2   3.2823124552034845E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.28265193317633497     
 Born           1   2.1281446814871905E-002
 Born           2   3.2823124552034845E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.28265193317633497     
 Born           1   2.1281446814871905E-002
 Born           2   3.2823124552034845E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.28265193317633497     
 Born           1   2.1281446814871905E-002
 Born           2   3.2823124552034845E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.28265193317633497     
 Born           1   2.1281446814871905E-002
 Born           2   3.2823124552034845E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.28265193317633497     
 Born           1   2.1281446814871905E-002
 Born           2   3.2823124552034845E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.28265193317633497     
 Born           1   2.1281446814871905E-002
 Born           2   3.2823124552034845E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.28265193317633497     
 Born           1   2.1281446814871905E-002
 Born           2   3.2823124552034845E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.28265193317633497     
 Born           1   2.1281446814871905E-002
 Born           2   3.2823124552034845E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   345.24674792538383     
 Born           1   1.7989966053382697E-002
 Born           2   2.7005372057358297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   325.34641390417585     
 Born           1   2.0286470676526645E-002
 Born           2   3.1219221175710051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0317670021876927E-002
 Born           1   2.0286470676526645E-002
 Born           2   3.1219221175710051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0317670021876927E-002
 Born           1   2.0286470676526645E-002
 Born           2   3.1219221175710051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0317670021876927E-002
 Born           1   2.0286470676526645E-002
 Born           2   3.1219221175710051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0317670021876927E-002
 Born           1   2.0286470676526645E-002
 Born           2   3.1219221175710051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0317670021876927E-002
 Born           1   2.0286470676526645E-002
 Born           2   3.1219221175710051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0317670021876927E-002
 Born           1   2.0286470676526645E-002
 Born           2   3.1219221175710051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0317670021876927E-002
 Born           1   2.0286470676526645E-002
 Born           2   3.1219221175710051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0317670021876927E-002
 Born           1   2.0286470676526645E-002
 Born           2   3.1219221175710051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0317670021876927E-002
 Born           1   2.0286470676526645E-002
 Born           2   3.1219221175710051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0317670021876927E-002
 Born           1   2.0286470676526645E-002
 Born           2   3.1219221175710051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0317670021876927E-002
 Born           1   2.0286470676526645E-002
 Born           2   3.1219221175710051E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   428.62119151404028     
 Born           1   1.7989966053382697E-002
 Born           2   2.7005372057358297E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   325.34641390417585     
 Born           1   2.0286470676526645E-002
 Born           2   3.1219221175710051E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.27676224219557943     
 Born           1   2.0286470676526645E-002
 Born           2   3.1219221175710051E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.27676224219557943     
 Born           1   2.0286470676526645E-002
 Born           2   3.1219221175710051E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.27676224219557943     
 Born           1   2.0286470676526645E-002
 Born           2   3.1219221175710051E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.27676224219557943     
 Born           1   2.0286470676526645E-002
 Born           2   3.1219221175710051E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.27676224219557943     
 Born           1   2.0286470676526645E-002
 Born           2   3.1219221175710051E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.27676224219557943     
 Born           1   2.0286470676526645E-002
 Born           2   3.1219221175710051E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.27676224219557943     
 Born           1   2.0286470676526645E-002
 Born           2   3.1219221175710051E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.27676224219557943     
 Born           1   2.0286470676526645E-002
 Born           2   3.1219221175710051E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.27676224219557943     
 Born           1   2.0286470676526645E-002
 Born           2   3.1219221175710051E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.27676224219557943     
 Born           1   2.0286470676526645E-002
 Born           2   3.1219221175710051E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.27676224219557943     
 Born           1   2.0286470676526645E-002
 Born           2   3.1219221175710051E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   331.18858617086607     
 Born           1   1.7873992129375356E-002
 Born           2   2.6821297704659738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   314.10648055328448     
 Born           1   1.9456141736419262E-002
 Born           2   2.9872343188697117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9485991853869601E-002
 Born           1   1.9456141736419262E-002
 Born           2   2.9872343188697117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9485991853869601E-002
 Born           1   1.9456141736419262E-002
 Born           2   2.9872343188697117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9485991853869601E-002
 Born           1   1.9456141736419262E-002
 Born           2   2.9872343188697117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9485991853869601E-002
 Born           1   1.9456141736419262E-002
 Born           2   2.9872343188697117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9485991853869601E-002
 Born           1   1.9456141736419262E-002
 Born           2   2.9872343188697117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9485991853869601E-002
 Born           1   1.9456141736419262E-002
 Born           2   2.9872343188697117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9485991853869601E-002
 Born           1   1.9456141736419262E-002
 Born           2   2.9872343188697117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9485991853869601E-002
 Born           1   1.9456141736419262E-002
 Born           2   2.9872343188697117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9485991853869601E-002
 Born           1   1.9456141736419262E-002
 Born           2   2.9872343188697117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9485991853869601E-002
 Born           1   1.9456141736419262E-002
 Born           2   2.9872343188697117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9485991853869601E-002
 Born           1   1.9456141736419262E-002
 Born           2   2.9872343188697117E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   425.55763201165371     
 Born           1   1.7873992129375356E-002
 Born           2   2.6821297704659738E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   314.10648055328448     
 Born           1   1.9456141736419262E-002
 Born           2   2.9872343188697117E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.27202819511211862     
 Born           1   1.9456141736419262E-002
 Born           2   2.9872343188697117E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.27202819511211862     
 Born           1   1.9456141736419262E-002
 Born           2   2.9872343188697117E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.27202819511211862     
 Born           1   1.9456141736419262E-002
 Born           2   2.9872343188697117E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.27202819511211862     
 Born           1   1.9456141736419262E-002
 Born           2   2.9872343188697117E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.27202819511211862     
 Born           1   1.9456141736419262E-002
 Born           2   2.9872343188697117E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.27202819511211862     
 Born           1   1.9456141736419262E-002
 Born           2   2.9872343188697117E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.27202819511211862     
 Born           1   1.9456141736419262E-002
 Born           2   2.9872343188697117E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.27202819511211862     
 Born           1   1.9456141736419262E-002
 Born           2   2.9872343188697117E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.27202819511211862     
 Born           1   1.9456141736419262E-002
 Born           2   2.9872343188697117E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.27202819511211862     
 Born           1   1.9456141736419262E-002
 Born           2   2.9872343188697117E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.27202819511211862     
 Born           1   1.9456141736419262E-002
 Born           2   2.9872343188697117E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   318.27324219709885     
 Born           1   1.7784947527886542E-002
 Born           2   2.6680230891060163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   304.76943217226886     
 Born           1   1.8819078667637879E-002
 Born           2   2.8833619423043358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8847888424323219E-002
 Born           1   1.8819078667637879E-002
 Born           2   2.8833619423043358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8847888424323219E-002
 Born           1   1.8819078667637879E-002
 Born           2   2.8833619423043358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8847888424323219E-002
 Born           1   1.8819078667637879E-002
 Born           2   2.8833619423043358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8847888424323219E-002
 Born           1   1.8819078667637879E-002
 Born           2   2.8833619423043358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8847888424323219E-002
 Born           1   1.8819078667637879E-002
 Born           2   2.8833619423043358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8847888424323219E-002
 Born           1   1.8819078667637879E-002
 Born           2   2.8833619423043358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8847888424323219E-002
 Born           1   1.8819078667637879E-002
 Born           2   2.8833619423043358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8847888424323219E-002
 Born           1   1.8819078667637879E-002
 Born           2   2.8833619423043358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8847888424323219E-002
 Born           1   1.8819078667637879E-002
 Born           2   2.8833619423043358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8847888424323219E-002
 Born           1   1.8819078667637879E-002
 Born           2   2.8833619423043358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8847888424323219E-002
 Born           1   1.8819078667637879E-002
 Born           2   2.8833619423043358E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   423.24511858861848     
 Born           1   1.7784947527886542E-002
 Born           2   2.6680230891060163E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   304.76943217226886     
 Born           1   1.8819078667637879E-002
 Born           2   2.8833619423043358E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.26843989060069218     
 Born           1   1.8819078667637879E-002
 Born           2   2.8833619423043358E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.26843989060069218     
 Born           1   1.8819078667637879E-002
 Born           2   2.8833619423043358E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.26843989060069218     
 Born           1   1.8819078667637879E-002
 Born           2   2.8833619423043358E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.26843989060069218     
 Born           1   1.8819078667637879E-002
 Born           2   2.8833619423043358E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.26843989060069218     
 Born           1   1.8819078667637879E-002
 Born           2   2.8833619423043358E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.26843989060069218     
 Born           1   1.8819078667637879E-002
 Born           2   2.8833619423043358E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.26843989060069218     
 Born           1   1.8819078667637879E-002
 Born           2   2.8833619423043358E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.26843989060069218     
 Born           1   1.8819078667637879E-002
 Born           2   2.8833619423043358E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.26843989060069218     
 Born           1   1.8819078667637879E-002
 Born           2   2.8833619423043358E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.26843989060069218     
 Born           1   1.8819078667637879E-002
 Born           2   2.8833619423043358E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.26843989060069218     
 Born           1   1.8819078667637879E-002
 Born           2   2.8833619423043358E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   307.48458013421146     
 Born           1   1.7723013680471876E-002
 Born           2   2.6582262186074030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   297.98184717939671     
 Born           1   1.8382268188346401E-002
 Born           2   2.8118627176767759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8410361944328633E-002
 Born           1   1.8382268188346401E-002
 Born           2   2.8118627176767759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8410361944328633E-002
 Born           1   1.8382268188346401E-002
 Born           2   2.8118627176767759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8410361944328633E-002
 Born           1   1.8382268188346401E-002
 Born           2   2.8118627176767759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8410361944328633E-002
 Born           1   1.8382268188346401E-002
 Born           2   2.8118627176767759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8410361944328633E-002
 Born           1   1.8382268188346401E-002
 Born           2   2.8118627176767759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8410361944328633E-002
 Born           1   1.8382268188346401E-002
 Born           2   2.8118627176767759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8410361944328633E-002
 Born           1   1.8382268188346401E-002
 Born           2   2.8118627176767759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8410361944328633E-002
 Born           1   1.8382268188346401E-002
 Born           2   2.8118627176767759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8410361944328633E-002
 Born           1   1.8382268188346401E-002
 Born           2   2.8118627176767759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8410361944328633E-002
 Born           1   1.8382268188346401E-002
 Born           2   2.8118627176767759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8410361944328633E-002
 Born           1   1.8382268188346401E-002
 Born           2   2.8118627176767759E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   421.64965208623693     
 Born           1   1.7723013680471876E-002
 Born           2   2.6582262186074030E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   297.98184717939671     
 Born           1   1.8382268188346401E-002
 Born           2   2.8118627176767759E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.26597562023772187     
 Born           1   1.8382268188346401E-002
 Born           2   2.8118627176767759E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.26597562023772187     
 Born           1   1.8382268188346401E-002
 Born           2   2.8118627176767759E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.26597562023772187     
 Born           1   1.8382268188346401E-002
 Born           2   2.8118627176767759E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.26597562023772187     
 Born           1   1.8382268188346401E-002
 Born           2   2.8118627176767759E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.26597562023772187     
 Born           1   1.8382268188346401E-002
 Born           2   2.8118627176767759E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.26597562023772187     
 Born           1   1.8382268188346401E-002
 Born           2   2.8118627176767759E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.26597562023772187     
 Born           1   1.8382268188346401E-002
 Born           2   2.8118627176767759E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.26597562023772187     
 Born           1   1.8382268188346401E-002
 Born           2   2.8118627176767759E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.26597562023772187     
 Born           1   1.8382268188346401E-002
 Born           2   2.8118627176767759E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.26597562023772187     
 Born           1   1.8382268188346401E-002
 Born           2   2.8118627176767759E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.26597562023772187     
 Born           1   1.8382268188346401E-002
 Born           2   2.8118627176767759E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   299.42806572072374     
 Born           1   1.7688465378512260E-002
 Born           2   2.6527668074052444E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   294.10974770718605     
 Born           1   1.8142272666484202E-002
 Born           2   2.7724800960591415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8169972090644977E-002
 Born           1   1.8142272666484202E-002
 Born           2   2.7724800960591415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8169972090644977E-002
 Born           1   1.8142272666484202E-002
 Born           2   2.7724800960591415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8169972090644977E-002
 Born           1   1.8142272666484202E-002
 Born           2   2.7724800960591415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8169972090644977E-002
 Born           1   1.8142272666484202E-002
 Born           2   2.7724800960591415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8169972090644977E-002
 Born           1   1.8142272666484202E-002
 Born           2   2.7724800960591415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8169972090644977E-002
 Born           1   1.8142272666484202E-002
 Born           2   2.7724800960591415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8169972090644977E-002
 Born           1   1.8142272666484202E-002
 Born           2   2.7724800960591415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8169972090644977E-002
 Born           1   1.8142272666484202E-002
 Born           2   2.7724800960591415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8169972090644977E-002
 Born           1   1.8142272666484202E-002
 Born           2   2.7724800960591415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8169972090644977E-002
 Born           1   1.8142272666484202E-002
 Born           2   2.7724800960591415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8169972090644977E-002
 Born           1   1.8142272666484202E-002
 Born           2   2.7724800960591415E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   420.76268496038563     
 Born           1   1.7688465378512260E-002
 Born           2   2.6527668074052444E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   294.10974770718605     
 Born           1   1.8142272666484202E-002
 Born           2   2.7724800960591415E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.26461381480143198     
 Born           1   1.8142272666484202E-002
 Born           2   2.7724800960591415E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.26461381480143198     
 Born           1   1.8142272666484202E-002
 Born           2   2.7724800960591415E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.26461381480143198     
 Born           1   1.8142272666484202E-002
 Born           2   2.7724800960591415E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.26461381480143198     
 Born           1   1.8142272666484202E-002
 Born           2   2.7724800960591415E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.26461381480143198     
 Born           1   1.8142272666484202E-002
 Born           2   2.7724800960591415E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.26461381480143198     
 Born           1   1.8142272666484202E-002
 Born           2   2.7724800960591415E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.26461381480143198     
 Born           1   1.8142272666484202E-002
 Born           2   2.7724800960591415E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.26461381480143198     
 Born           1   1.8142272666484202E-002
 Born           2   2.7724800960591415E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.26461381480143198     
 Born           1   1.8142272666484202E-002
 Born           2   2.7724800960591415E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.26461381480143198     
 Born           1   1.8142272666484202E-002
 Born           2   2.7724800960591415E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.26461381480143198     
 Born           1   1.8142272666484202E-002
 Born           2   2.7724800960591415E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   299.12924109420720     
 Born           1   1.7559433891221832E-002
 Born           2   2.6324133047197111E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   279.25442620057089     
 Born           1   1.7278988987457802E-002
 Born           2   2.6302147360242301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7305264300724810E-002
 Born           1   1.7278988987457802E-002
 Born           2   2.6302147360242301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7305264300724810E-002
 Born           1   1.7278988987457802E-002
 Born           2   2.6302147360242301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7305264300724810E-002
 Born           1   1.7278988987457802E-002
 Born           2   2.6302147360242301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7305264300724810E-002
 Born           1   1.7278988987457802E-002
 Born           2   2.6302147360242301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7305264300724810E-002
 Born           1   1.7278988987457802E-002
 Born           2   2.6302147360242301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7305264300724810E-002
 Born           1   1.7278988987457802E-002
 Born           2   2.6302147360242301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7305264300724810E-002
 Born           1   1.7278988987457802E-002
 Born           2   2.6302147360242301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7305264300724810E-002
 Born           1   1.7278988987457802E-002
 Born           2   2.6302147360242301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7305264300724810E-002
 Born           1   1.7278988987457802E-002
 Born           2   2.6302147360242301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7305264300724810E-002
 Born           1   1.7278988987457802E-002
 Born           2   2.6302147360242301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7305264300724810E-002
 Born           1   1.7278988987457802E-002
 Born           2   2.6302147360242301E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   417.45876457780457     
 Born           1   1.7559433891221832E-002
 Born           2   2.6324133047197111E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   279.25442620057089     
 Born           1   1.7278988987457802E-002
 Born           2   2.6302147360242301E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.25961875185057243     
 Born           1   1.7278988987457802E-002
 Born           2   2.6302147360242301E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.25961875185057243     
 Born           1   1.7278988987457802E-002
 Born           2   2.6302147360242301E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.25961875185057243     
 Born           1   1.7278988987457802E-002
 Born           2   2.6302147360242301E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.25961875185057243     
 Born           1   1.7278988987457802E-002
 Born           2   2.6302147360242301E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.25961875185057243     
 Born           1   1.7278988987457802E-002
 Born           2   2.6302147360242301E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.25961875185057243     
 Born           1   1.7278988987457802E-002
 Born           2   2.6302147360242301E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.25961875185057243     
 Born           1   1.7278988987457802E-002
 Born           2   2.6302147360242301E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.25961875185057243     
 Born           1   1.7278988987457802E-002
 Born           2   2.6302147360242301E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.25961875185057243     
 Born           1   1.7278988987457802E-002
 Born           2   2.6302147360242301E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.25961875185057243     
 Born           1   1.7278988987457802E-002
 Born           2   2.6302147360242301E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.25961875185057243     
 Born           1   1.7278988987457802E-002
 Born           2   2.6302147360242301E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   291.76717409256679     
 Born           1   1.7146316539733638E-002
 Born           2   2.5676481475452853E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   231.23050041229499     
 Born           1   1.5040280024631703E-002
 Born           2   2.2565380373516743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5062819311808806E-002
 Born           1   1.5040280024631703E-002
 Born           2   2.2565380373516743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5062819311808806E-002
 Born           1   1.5040280024631703E-002
 Born           2   2.2565380373516743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5062819311808806E-002
 Born           1   1.5040280024631703E-002
 Born           2   2.2565380373516743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5062819311808806E-002
 Born           1   1.5040280024631703E-002
 Born           2   2.2565380373516743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5062819311808806E-002
 Born           1   1.5040280024631703E-002
 Born           2   2.2565380373516743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5062819311808806E-002
 Born           1   1.5040280024631703E-002
 Born           2   2.2565380373516743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5062819311808806E-002
 Born           1   1.5040280024631703E-002
 Born           2   2.2565380373516743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5062819311808806E-002
 Born           1   1.5040280024631703E-002
 Born           2   2.2565380373516743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5062819311808806E-002
 Born           1   1.5040280024631703E-002
 Born           2   2.2565380373516743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5062819311808806E-002
 Born           1   1.5040280024631703E-002
 Born           2   2.2565380373516743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5062819311808806E-002
 Born           1   1.5040280024631703E-002
 Born           2   2.2565380373516743E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   406.78653498544622     
 Born           1   1.7146316539733638E-002
 Born           2   2.5676481475452853E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   231.23050041229499     
 Born           1   1.5040280024631703E-002
 Born           2   2.2565380373516743E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.24474784510550537     
 Born           1   1.5040280024631703E-002
 Born           2   2.2565380373516743E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.24474784510550537     
 Born           1   1.5040280024631703E-002
 Born           2   2.2565380373516743E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.24474784510550537     
 Born           1   1.5040280024631703E-002
 Born           2   2.2565380373516743E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.24474784510550537     
 Born           1   1.5040280024631703E-002
 Born           2   2.2565380373516743E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.24474784510550537     
 Born           1   1.5040280024631703E-002
 Born           2   2.2565380373516743E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.24474784510550537     
 Born           1   1.5040280024631703E-002
 Born           2   2.2565380373516743E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.24474784510550537     
 Born           1   1.5040280024631703E-002
 Born           2   2.2565380373516743E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.24474784510550537     
 Born           1   1.5040280024631703E-002
 Born           2   2.2565380373516743E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.24474784510550537     
 Born           1   1.5040280024631703E-002
 Born           2   2.2565380373516743E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.24474784510550537     
 Born           1   1.5040280024631703E-002
 Born           2   2.2565380373516743E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.24474784510550537     
 Born           1   1.5040280024631703E-002
 Born           2   2.2565380373516743E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   237.30697340534846     
 Born           1   1.6741116928400045E-002
 Born           2   2.5046993373183259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   189.56049852386872     
 Born           1   1.3709630516115791E-002
 Born           2   2.0314401447586320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3729925405798808E-002
 Born           1   1.3709630516115791E-002
 Born           2   2.0314401447586320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3729925405798808E-002
 Born           1   1.3709630516115791E-002
 Born           2   2.0314401447586320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3729925405798808E-002
 Born           1   1.3709630516115791E-002
 Born           2   2.0314401447586320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3729925405798808E-002
 Born           1   1.3709630516115791E-002
 Born           2   2.0314401447586320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3729925405798808E-002
 Born           1   1.3709630516115791E-002
 Born           2   2.0314401447586320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3729925405798808E-002
 Born           1   1.3709630516115791E-002
 Born           2   2.0314401447586320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3729925405798808E-002
 Born           1   1.3709630516115791E-002
 Born           2   2.0314401447586320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3729925405798808E-002
 Born           1   1.3709630516115791E-002
 Born           2   2.0314401447586320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3729925405798808E-002
 Born           1   1.3709630516115791E-002
 Born           2   2.0314401447586320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3729925405798808E-002
 Born           1   1.3709630516115791E-002
 Born           2   2.0314401447586320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3729925405798808E-002
 Born           1   1.3709630516115791E-002
 Born           2   2.0314401447586320E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   395.98440029502007     
 Born           1   1.6741116928400045E-002
 Born           2   2.5046993373183259E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   189.56049852386872     
 Born           1   1.3709630516115791E-002
 Born           2   2.0314401447586320E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.23192182614254919     
 Born           1   1.3709630516115791E-002
 Born           2   2.0314401447586320E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.23192182614254919     
 Born           1   1.3709630516115791E-002
 Born           2   2.0314401447586320E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.23192182614254919     
 Born           1   1.3709630516115791E-002
 Born           2   2.0314401447586320E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.23192182614254919     
 Born           1   1.3709630516115791E-002
 Born           2   2.0314401447586320E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.23192182614254919     
 Born           1   1.3709630516115791E-002
 Born           2   2.0314401447586320E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.23192182614254919     
 Born           1   1.3709630516115791E-002
 Born           2   2.0314401447586320E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.23192182614254919     
 Born           1   1.3709630516115791E-002
 Born           2   2.0314401447586320E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.23192182614254919     
 Born           1   1.3709630516115791E-002
 Born           2   2.0314401447586320E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.23192182614254919     
 Born           1   1.3709630516115791E-002
 Born           2   2.0314401447586320E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.23192182614254919     
 Born           1   1.3709630516115791E-002
 Born           2   2.0314401447586320E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.23192182614254919     
 Born           1   1.3709630516115791E-002
 Born           2   2.0314401447586320E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   186.90794969025100     
 Born           1   1.6618243049473725E-002
 Born           2   2.4863848759719119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   191.24494945714676     
 Born           1   1.3187487802026762E-002
 Born           2   1.9456558176212178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3206924946781011E-002
 Born           1   1.3187487802026762E-002
 Born           2   1.9456558176212178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3206924946781011E-002
 Born           1   1.3187487802026762E-002
 Born           2   1.9456558176212178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3206924946781011E-002
 Born           1   1.3187487802026762E-002
 Born           2   1.9456558176212178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3206924946781011E-002
 Born           1   1.3187487802026762E-002
 Born           2   1.9456558176212178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3206924946781011E-002
 Born           1   1.3187487802026762E-002
 Born           2   1.9456558176212178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3206924946781011E-002
 Born           1   1.3187487802026762E-002
 Born           2   1.9456558176212178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3206924946781011E-002
 Born           1   1.3187487802026762E-002
 Born           2   1.9456558176212178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3206924946781011E-002
 Born           1   1.3187487802026762E-002
 Born           2   1.9456558176212178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3206924946781011E-002
 Born           1   1.3187487802026762E-002
 Born           2   1.9456558176212178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3206924946781011E-002
 Born           1   1.3187487802026762E-002
 Born           2   1.9456558176212178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3206924946781011E-002
 Born           1   1.3187487802026762E-002
 Born           2   1.9456558176212178E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   391.93168870817249     
 Born           1   1.6618243049473725E-002
 Born           2   2.4863848759719119E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   191.24494945714676     
 Born           1   1.3187487802026762E-002
 Born           2   1.9456558176212178E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.22810925601871870     
 Born           1   1.3187487802026762E-002
 Born           2   1.9456558176212178E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.22810925601871870     
 Born           1   1.3187487802026762E-002
 Born           2   1.9456558176212178E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.22810925601871870     
 Born           1   1.3187487802026762E-002
 Born           2   1.9456558176212178E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.22810925601871870     
 Born           1   1.3187487802026762E-002
 Born           2   1.9456558176212178E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.22810925601871870     
 Born           1   1.3187487802026762E-002
 Born           2   1.9456558176212178E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.22810925601871870     
 Born           1   1.3187487802026762E-002
 Born           2   1.9456558176212178E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.22810925601871870     
 Born           1   1.3187487802026762E-002
 Born           2   1.9456558176212178E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.22810925601871870     
 Born           1   1.3187487802026762E-002
 Born           2   1.9456558176212178E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.22810925601871870     
 Born           1   1.3187487802026762E-002
 Born           2   1.9456558176212178E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.22810925601871870     
 Born           1   1.3187487802026762E-002
 Born           2   1.9456558176212178E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.22810925601871870     
 Born           1   1.3187487802026762E-002
 Born           2   1.9456558176212178E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   185.64705830090480     
 Born           1   1.6558495182290564E-002
 Born           2   2.4783937684972461E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   212.34161122476320     
 Born           1   1.2454712736955521E-002
 Born           2   1.8265730607227988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2472955623195206E-002
 Born           1   1.2454712736955521E-002
 Born           2   1.8265730607227988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2472955623195206E-002
 Born           1   1.2454712736955521E-002
 Born           2   1.8265730607227988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2472955623195206E-002
 Born           1   1.2454712736955521E-002
 Born           2   1.8265730607227988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2472955623195206E-002
 Born           1   1.2454712736955521E-002
 Born           2   1.8265730607227988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2472955623195206E-002
 Born           1   1.2454712736955521E-002
 Born           2   1.8265730607227988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2472955623195206E-002
 Born           1   1.2454712736955521E-002
 Born           2   1.8265730607227988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2472955623195206E-002
 Born           1   1.2454712736955521E-002
 Born           2   1.8265730607227988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2472955623195206E-002
 Born           1   1.2454712736955521E-002
 Born           2   1.8265730607227988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2472955623195206E-002
 Born           1   1.2454712736955521E-002
 Born           2   1.8265730607227988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2472955623195206E-002
 Born           1   1.2454712736955521E-002
 Born           2   1.8265730607227988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2472955623195206E-002
 Born           1   1.2454712736955521E-002
 Born           2   1.8265730607227988E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   389.00414767828090     
 Born           1   1.6558495182290564E-002
 Born           2   2.4783937684972461E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   212.34161122476320     
 Born           1   1.2454712736955521E-002
 Born           2   1.8265730607227988E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.22560445971496762     
 Born           1   1.2454712736955521E-002
 Born           2   1.8265730607227988E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.22560445971496762     
 Born           1   1.2454712736955521E-002
 Born           2   1.8265730607227988E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.22560445971496762     
 Born           1   1.2454712736955521E-002
 Born           2   1.8265730607227988E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.22560445971496762     
 Born           1   1.2454712736955521E-002
 Born           2   1.8265730607227988E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.22560445971496762     
 Born           1   1.2454712736955521E-002
 Born           2   1.8265730607227988E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.22560445971496762     
 Born           1   1.2454712736955521E-002
 Born           2   1.8265730607227988E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.22560445971496762     
 Born           1   1.2454712736955521E-002
 Born           2   1.8265730607227988E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.22560445971496762     
 Born           1   1.2454712736955521E-002
 Born           2   1.8265730607227988E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.22560445971496762     
 Born           1   1.2454712736955521E-002
 Born           2   1.8265730607227988E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.22560445971496762     
 Born           1   1.2454712736955521E-002
 Born           2   1.8265730607227988E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.22560445971496762     
 Born           1   1.2454712736955521E-002
 Born           2   1.8265730607227988E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   207.39932796976032     
 Born           1   1.6504440915466378E-002
 Born           2   2.4711221663304077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   234.56728234472615     
 Born           1   1.1592765463304039E-002
 Born           2   1.6847560356523742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1609586935420612E-002
 Born           1   1.1592765463304039E-002
 Born           2   1.6847560356523742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1609586935420612E-002
 Born           1   1.1592765463304039E-002
 Born           2   1.6847560356523742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1609586935420612E-002
 Born           1   1.1592765463304039E-002
 Born           2   1.6847560356523742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1609586935420612E-002
 Born           1   1.1592765463304039E-002
 Born           2   1.6847560356523742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1609586935420612E-002
 Born           1   1.1592765463304039E-002
 Born           2   1.6847560356523742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1609586935420612E-002
 Born           1   1.1592765463304039E-002
 Born           2   1.6847560356523742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1609586935420612E-002
 Born           1   1.1592765463304039E-002
 Born           2   1.6847560356523742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1609586935420612E-002
 Born           1   1.1592765463304039E-002
 Born           2   1.6847560356523742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1609586935420612E-002
 Born           1   1.1592765463304039E-002
 Born           2   1.6847560356523742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1609586935420612E-002
 Born           1   1.1592765463304039E-002
 Born           2   1.6847560356523742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1609586935420612E-002
 Born           1   1.1592765463304039E-002
 Born           2   1.6847560356523742E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   386.42786812311101     
 Born           1   1.6504440915466378E-002
 Born           2   2.4711221663304077E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   234.56728234472615     
 Born           1   1.1592765463304039E-002
 Born           2   1.6847560356523742E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.22280686047418766     
 Born           1   1.1592765463304039E-002
 Born           2   1.6847560356523742E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.22280686047418766     
 Born           1   1.1592765463304039E-002
 Born           2   1.6847560356523742E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.22280686047418766     
 Born           1   1.1592765463304039E-002
 Born           2   1.6847560356523742E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.22280686047418766     
 Born           1   1.1592765463304039E-002
 Born           2   1.6847560356523742E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.22280686047418766     
 Born           1   1.1592765463304039E-002
 Born           2   1.6847560356523742E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.22280686047418766     
 Born           1   1.1592765463304039E-002
 Born           2   1.6847560356523742E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.22280686047418766     
 Born           1   1.1592765463304039E-002
 Born           2   1.6847560356523742E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.22280686047418766     
 Born           1   1.1592765463304039E-002
 Born           2   1.6847560356523742E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.22280686047418766     
 Born           1   1.1592765463304039E-002
 Born           2   1.6847560356523742E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.22280686047418766     
 Born           1   1.1592765463304039E-002
 Born           2   1.6847560356523742E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.22280686047418766     
 Born           1   1.1592765463304039E-002
 Born           2   1.6847560356523742E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   230.36047030765693     
 Born           1   1.6457321284659363E-002
 Born           2   2.4647464936458924E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   256.94217104068707     
 Born           1   1.0618584838722765E-002
 Born           2   1.5219297262925038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0633776388869804E-002
 Born           1   1.0618584838722765E-002
 Born           2   1.5219297262925038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0633776388869804E-002
 Born           1   1.0618584838722765E-002
 Born           2   1.5219297262925038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0633776388869804E-002
 Born           1   1.0618584838722765E-002
 Born           2   1.5219297262925038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0633776388869804E-002
 Born           1   1.0618584838722765E-002
 Born           2   1.5219297262925038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0633776388869804E-002
 Born           1   1.0618584838722765E-002
 Born           2   1.5219297262925038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0633776388869804E-002
 Born           1   1.0618584838722765E-002
 Born           2   1.5219297262925038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0633776388869804E-002
 Born           1   1.0618584838722765E-002
 Born           2   1.5219297262925038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0633776388869804E-002
 Born           1   1.0618584838722765E-002
 Born           2   1.5219297262925038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0633776388869804E-002
 Born           1   1.0618584838722765E-002
 Born           2   1.5219297262925038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0633776388869804E-002
 Born           1   1.0618584838722765E-002
 Born           2   1.5219297262925038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0633776388869804E-002
 Born           1   1.0618584838722765E-002
 Born           2   1.5219297262925038E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   384.49546127496905     
 Born           1   1.6457321284659363E-002
 Born           2   2.4647464936458924E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   256.94217104068707     
 Born           1   1.0618584838722765E-002
 Born           2   1.5219297262925038E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.21968149098695031     
 Born           1   1.0618584838722765E-002
 Born           2   1.5219297262925038E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.21968149098695031     
 Born           1   1.0618584838722765E-002
 Born           2   1.5219297262925038E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.21968149098695031     
 Born           1   1.0618584838722765E-002
 Born           2   1.5219297262925038E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.21968149098695031     
 Born           1   1.0618584838722765E-002
 Born           2   1.5219297262925038E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.21968149098695031     
 Born           1   1.0618584838722765E-002
 Born           2   1.5219297262925038E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.21968149098695031     
 Born           1   1.0618584838722765E-002
 Born           2   1.5219297262925038E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.21968149098695031     
 Born           1   1.0618584838722765E-002
 Born           2   1.5219297262925038E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.21968149098695031     
 Born           1   1.0618584838722765E-002
 Born           2   1.5219297262925038E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.21968149098695031     
 Born           1   1.0618584838722765E-002
 Born           2   1.5219297262925038E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.21968149098695031     
 Born           1   1.0618584838722765E-002
 Born           2   1.5219297262925038E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.21968149098695031     
 Born           1   1.0618584838722765E-002
 Born           2   1.5219297262925038E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   253.55820789180845     
 Born           1   1.6418245211382923E-002
 Born           2   2.4594247982825716E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   277.88768338170223     
 Born           1   9.6013741396366765E-003
 Born           2   1.3483418684469692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6148325311267661E-003
 Born           1   9.6013741396366765E-003
 Born           2   1.3483418684469692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6148325311267661E-003
 Born           1   9.6013741396366765E-003
 Born           2   1.3483418684469692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6148325311267661E-003
 Born           1   9.6013741396366765E-003
 Born           2   1.3483418684469692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6148325311267661E-003
 Born           1   9.6013741396366765E-003
 Born           2   1.3483418684469692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6148325311267661E-003
 Born           1   9.6013741396366765E-003
 Born           2   1.3483418684469692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6148325311267661E-003
 Born           1   9.6013741396366765E-003
 Born           2   1.3483418684469692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6148325311267661E-003
 Born           1   9.6013741396366765E-003
 Born           2   1.3483418684469692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6148325311267661E-003
 Born           1   9.6013741396366765E-003
 Born           2   1.3483418684469692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6148325311267661E-003
 Born           1   9.6013741396366765E-003
 Born           2   1.3483418684469692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6148325311267661E-003
 Born           1   9.6013741396366765E-003
 Born           2   1.3483418684469692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6148325311267661E-003
 Born           1   9.6013741396366765E-003
 Born           2   1.3483418684469692E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   382.84622995265698     
 Born           1   1.6418245211382923E-002
 Born           2   2.4594247982825716E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   277.88768338170223     
 Born           1   9.6013741396366765E-003
 Born           2   1.3483418684469692E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.21619760042821184     
 Born           1   9.6013741396366765E-003
 Born           2   1.3483418684469692E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.21619760042821184     
 Born           1   9.6013741396366765E-003
 Born           2   1.3483418684469692E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.21619760042821184     
 Born           1   9.6013741396366765E-003
 Born           2   1.3483418684469692E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.21619760042821184     
 Born           1   9.6013741396366765E-003
 Born           2   1.3483418684469692E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.21619760042821184     
 Born           1   9.6013741396366765E-003
 Born           2   1.3483418684469692E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.21619760042821184     
 Born           1   9.6013741396366765E-003
 Born           2   1.3483418684469692E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.21619760042821184     
 Born           1   9.6013741396366765E-003
 Born           2   1.3483418684469692E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.21619760042821184     
 Born           1   9.6013741396366765E-003
 Born           2   1.3483418684469692E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.21619760042821184     
 Born           1   9.6013741396366765E-003
 Born           2   1.3483418684469692E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.21619760042821184     
 Born           1   9.6013741396366765E-003
 Born           2   1.3483418684469692E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.21619760042821184     
 Born           1   9.6013741396366765E-003
 Born           2   1.3483418684469692E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   275.41517945514113     
 Born           1   1.6388096137917203E-002
 Born           2   2.4552832477407445E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   295.28264235974365     
 Born           1   8.6953311219697994E-003
 Born           2   1.1896101314778638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7072121494594402E-003
 Born           1   8.6953311219697994E-003
 Born           2   1.1896101314778638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7072121494594402E-003
 Born           1   8.6953311219697994E-003
 Born           2   1.1896101314778638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7072121494594402E-003
 Born           1   8.6953311219697994E-003
 Born           2   1.1896101314778638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7072121494594402E-003
 Born           1   8.6953311219697994E-003
 Born           2   1.1896101314778638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7072121494594402E-003
 Born           1   8.6953311219697994E-003
 Born           2   1.1896101314778638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7072121494594402E-003
 Born           1   8.6953311219697994E-003
 Born           2   1.1896101314778638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7072121494594402E-003
 Born           1   8.6953311219697994E-003
 Born           2   1.1896101314778638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7072121494594402E-003
 Born           1   8.6953311219697994E-003
 Born           2   1.1896101314778638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7072121494594402E-003
 Born           1   8.6953311219697994E-003
 Born           2   1.1896101314778638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7072121494594402E-003
 Born           1   8.6953311219697994E-003
 Born           2   1.1896101314778638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7072121494594402E-003
 Born           1   8.6953311219697994E-003
 Born           2   1.1896101314778638E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   381.70451845464328     
 Born           1   1.6388096137917203E-002
 Born           2   2.4552832477407445E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   295.28264235974365     
 Born           1   8.6953311219697994E-003
 Born           2   1.1896101314778638E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.21233218151033645     
 Born           1   8.6953311219697994E-003
 Born           2   1.1896101314778638E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.21233218151033645     
 Born           1   8.6953311219697994E-003
 Born           2   1.1896101314778638E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.21233218151033645     
 Born           1   8.6953311219697994E-003
 Born           2   1.1896101314778638E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.21233218151033645     
 Born           1   8.6953311219697994E-003
 Born           2   1.1896101314778638E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.21233218151033645     
 Born           1   8.6953311219697994E-003
 Born           2   1.1896101314778638E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.21233218151033645     
 Born           1   8.6953311219697994E-003
 Born           2   1.1896101314778638E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.21233218151033645     
 Born           1   8.6953311219697994E-003
 Born           2   1.1896101314778638E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.21233218151033645     
 Born           1   8.6953311219697994E-003
 Born           2   1.1896101314778638E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.21233218151033645     
 Born           1   8.6953311219697994E-003
 Born           2   1.1896101314778638E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.21233218151033645     
 Born           1   8.6953311219697994E-003
 Born           2   1.1896101314778638E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.21233218151033645     
 Born           1   8.6953311219697994E-003
 Born           2   1.1896101314778638E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   293.79853410245778     
 Born           1   1.6367447440672096E-002
 Born           2   2.4524039158945967E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   306.86240067654961     
 Born           1   8.1377869419603632E-003
 Born           2   1.0893345303654294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1486778303761047E-003
 Born           1   8.1377869419603632E-003
 Born           2   1.0893345303654294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1486778303761047E-003
 Born           1   8.1377869419603632E-003
 Born           2   1.0893345303654294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1486778303761047E-003
 Born           1   8.1377869419603632E-003
 Born           2   1.0893345303654294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1486778303761047E-003
 Born           1   8.1377869419603632E-003
 Born           2   1.0893345303654294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1486778303761047E-003
 Born           1   8.1377869419603632E-003
 Born           2   1.0893345303654294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1486778303761047E-003
 Born           1   8.1377869419603632E-003
 Born           2   1.0893345303654294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1486778303761047E-003
 Born           1   8.1377869419603632E-003
 Born           2   1.0893345303654294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1486778303761047E-003
 Born           1   8.1377869419603632E-003
 Born           2   1.0893345303654294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1486778303761047E-003
 Born           1   8.1377869419603632E-003
 Born           2   1.0893345303654294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1486778303761047E-003
 Born           1   8.1377869419603632E-003
 Born           2   1.0893345303654294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1486778303761047E-003
 Born           1   8.1377869419603632E-003
 Born           2   1.0893345303654294E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   381.19243774085754     
 Born           1   1.6367447440672096E-002
 Born           2   2.4524039158945967E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   306.86240067654961     
 Born           1   8.1377869419603632E-003
 Born           2   1.0893345303654294E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.20807360808648634     
 Born           1   8.1377869419603632E-003
 Born           2   1.0893345303654294E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.20807360808648634     
 Born           1   8.1377869419603632E-003
 Born           2   1.0893345303654294E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.20807360808648634     
 Born           1   8.1377869419603632E-003
 Born           2   1.0893345303654294E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.20807360808648634     
 Born           1   8.1377869419603632E-003
 Born           2   1.0893345303654294E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.20807360808648634     
 Born           1   8.1377869419603632E-003
 Born           2   1.0893345303654294E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.20807360808648634     
 Born           1   8.1377869419603632E-003
 Born           2   1.0893345303654294E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.20807360808648634     
 Born           1   8.1377869419603632E-003
 Born           2   1.0893345303654294E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.20807360808648634     
 Born           1   8.1377869419603632E-003
 Born           2   1.0893345303654294E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.20807360808648634     
 Born           1   8.1377869419603632E-003
 Born           2   1.0893345303654294E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.20807360808648634     
 Born           1   8.1377869419603632E-003
 Born           2   1.0893345303654294E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.20807360808648634     
 Born           1   8.1377869419603632E-003
 Born           2   1.0893345303654294E-005
 end RHOVAL
10.11.2023 12:22:04:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:22:04:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.88054830
          p =  0.82889813
          d =  9.99044409
          ns   9.99044409
          -------------------
          TOT 11.69586008
   ==========================
      2   s =  0.69552784
          p =  0.65296768
          d =  9.61401879
          ns   9.61401879
          -------------------
          TOT 10.95723677
   ==========================
      3   s =  0.69552784
          p =  0.65296768
          d =  9.61401879
          ns   9.61401879
          -------------------
          TOT 10.95723677
   ==========================
      4   s =  0.69552784
          p =  0.65296768
          d =  9.61401879
          ns   9.61401879
          -------------------
          TOT 10.95723677
   ==========================
      5   s =  0.69552784
          p =  0.65296768
          d =  9.61401879
          ns   9.61401879
          -------------------
          TOT 10.95723677
   ==========================
      6   s =  0.69552784
          p =  0.65296768
          d =  9.61401879
          ns   9.61401879
          -------------------
          TOT 10.95723677
   ==========================
      7   s =  0.69552784
          p =  0.65296768
          d =  9.61401879
          ns   9.61401879
          -------------------
          TOT 10.95723677
   ==========================
      8   s =  0.69552784
          p =  0.65296768
          d =  9.61401879
          ns   9.61401879
          -------------------
          TOT 10.95723677
   ==========================
      9   s =  0.69552784
          p =  0.65296768
          d =  9.61401879
          ns   9.61401879
          -------------------
          TOT 10.95723677
   ==========================
     10   s =  0.69552784
          p =  0.65296768
          d =  9.61401879
          ns   9.61401879
          -------------------
          TOT 10.95723677
   ==========================
     11   s =  0.69552784
          p =  0.65296768
          d =  9.61401879
          ns   9.61401879
          -------------------
          TOT 10.95723677
   ==========================
     12   s =  0.69552784
          p =  0.65296768
          d =  9.61401879
          ns   9.61401879
          -------------------
          TOT 10.95723677
   ==========================
     13   s =  0.69552784
          p =  0.65296768
          d =  9.61401879
          ns   9.61401879
          -------------------
          TOT 10.95723677

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

10.11.2023 12:22:04:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:22:04:  >>>>>>>>>>>>>>>>>>>>> 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 12:22:04:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:04:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.695860
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.304140

  Atom    2 charge in wigner seitz cell =   28.957237
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.042763

  Atom    3 charge in wigner seitz cell =   28.957237
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.042763

  Atom    4 charge in wigner seitz cell =   28.957237
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.042763

  Atom    5 charge in wigner seitz cell =   28.957237
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.042763

  Atom    6 charge in wigner seitz cell =   28.957237
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.042763

  Atom    7 charge in wigner seitz cell =   28.957237
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.042763

  Atom    8 charge in wigner seitz cell =   28.957237
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.042763

  Atom    9 charge in wigner seitz cell =   28.957237
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.042763

  Atom   10 charge in wigner seitz cell =   28.957237
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.042763

  Atom   11 charge in wigner seitz cell =   28.957237
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.042763

  Atom   12 charge in wigner seitz cell =   28.957237
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.042763

  Atom   13 charge in wigner seitz cell =   28.957237
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.042763

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:22:04:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:04:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:04:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:04:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:22:04:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:04:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:04:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:04:  >>>>>>>>>>>>>>>>>>>>> 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 12:22:05:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:05:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:05:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:05:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:05:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:05:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  1.5051D-01
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.2142D-01
      rms-error for atom  2 :v+ + v- =  9.7529D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  1.1242D-01
      rms-error for atom  3 :v+ + v- =  9.7529D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  1.1242D-01
      rms-error for atom  4 :v+ + v- =  9.7529D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  1.1242D-01
      rms-error for atom  5 :v+ + v- =  9.7529D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  1.1242D-01
      rms-error for atom  6 :v+ + v- =  9.7529D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  1.1242D-01
      rms-error for atom  7 :v+ + v- =  9.7529D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  1.1242D-01
      rms-error for atom  8 :v+ + v- =  9.7529D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  1.1242D-01
      rms-error for atom  9 :v+ + v- =  9.7529D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  1.1242D-01
      rms-error for atom 10 :v+ + v- =  9.7529D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  1.1242D-01
      rms-error for atom 11 :v+ + v- =  9.7529D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  1.1242D-01
      rms-error for atom 12 :v+ + v- =  9.7529D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  1.1242D-01
      rms-error for atom 13 :v+ + v- =  9.7529D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  1.1242D-01
      ITERATION   1 average rms-error : v+ + v- =  1.5272D-01
10.11.2023 12:22:05:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:05:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   4.3942287752735984E-018
 cutting pot. ispin           1 iatom           1 ilm           3 rms   3.9685809357066782E-018
 cutting pot. ispin           1 iatom           1 ilm           4 rms   4.6039246825029775E-018
 cutting pot. ispin           1 iatom           1 ilm           5 rms   2.8392356187898609E-018
 cutting pot. ispin           1 iatom           1 ilm           6 rms   2.1026028386217524E-018
 cutting pot. ispin           1 iatom           1 ilm           7 rms   1.7404285511719185E-012
 cutting pot. ispin           1 iatom           1 ilm           8 rms   2.3792379600124304E-018
 cutting pot. ispin           1 iatom           1 ilm           9 rms   1.1006520740105012E-017
 cutting pot. ispin           1 iatom           1 ilm          10 rms   5.3226880346074642E-018
 cutting pot. ispin           1 iatom           1 ilm          11 rms   1.4051004094642985E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.6576787332961432E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   3.6863507110889140E-018
 cutting pot. ispin           1 iatom           1 ilm          14 rms   2.8849004654110063E-018
 cutting pot. ispin           1 iatom           1 ilm          15 rms   6.4961289509101033E-019
 cutting pot. ispin           1 iatom           1 ilm          16 rms   3.5924969835761762E-018
 cutting pot. ispin           1 iatom           1 ilm          17 rms   2.1946145084018527E-019
 cutting pot. ispin           1 iatom           1 ilm          18 rms   2.3165640110732951E-018
 cutting pot. ispin           1 iatom           1 ilm          19 rms   3.1879707986109062E-018
 cutting pot. ispin           1 iatom           1 ilm          20 rms   9.6666660108096096E-019
 cutting pot. ispin           1 iatom           1 ilm          22 rms   1.1093860333415458E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   1.8421217889807979E-017
 cutting pot. ispin           1 iatom           1 ilm          24 rms   2.6110646850180719E-018
 cutting pot. ispin           1 iatom           2 ilm           3 rms   3.7581381508685850E-018
 cutting pot. ispin           1 iatom           2 ilm           6 rms   4.1916305327195397E-018
 cutting pot. ispin           1 iatom           2 ilm           8 rms   2.2855659770391846E-018
 cutting pot. ispin           1 iatom           2 ilm           9 rms   3.3110941401144868E-017
 cutting pot. ispin           1 iatom           2 ilm          11 rms   2.4262442378411777E-018
 cutting pot. ispin           1 iatom           2 ilm          13 rms   3.5721125365931363E-018
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.1697826052275582E-018
 cutting pot. ispin           1 iatom           2 ilm          17 rms   1.6986550490286995E-018
 cutting pot. ispin           1 iatom           2 ilm          18 rms   2.5810845866812827E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   4.6037381053920279E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   2.1730161223646572E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   1.5586811889729736E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   2.0840652081365174E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   2.7984908995863028E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms   4.3698192987337050E-018
 cutting pot. ispin           1 iatom           3 ilm           5 rms   1.3512781709202620E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   4.3588295099781218E-017
 cutting pot. ispin           1 iatom           3 ilm          10 rms   2.3285178371480774E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   2.3623686039465566E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   8.0436873798430524E-018
 cutting pot. ispin           1 iatom           3 ilm          15 rms   8.5649769332993427E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   4.7533094005191861E-019
 cutting pot. ispin           1 iatom           3 ilm          18 rms   6.1452751563380895E-018
 cutting pot. ispin           1 iatom           3 ilm          19 rms   4.0452800416693179E-018
 cutting pot. ispin           1 iatom           3 ilm          20 rms   3.0467058542871240E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   1.6276672168937998E-004
 cutting pot. ispin           1 iatom           3 ilm          23 rms   5.1188397179524636E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   4.3064026728472851E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   2.8079578148636640E-017
 cutting pot. ispin           1 iatom           4 ilm           5 rms   5.7754556377319100E-017
 cutting pot. ispin           1 iatom           4 ilm           8 rms   4.3471051609742984E-017
 cutting pot. ispin           1 iatom           4 ilm          11 rms   3.1689738385620823E-018
 cutting pot. ispin           1 iatom           4 ilm          14 rms   1.2166452169855582E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   8.5649769332993883E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   4.3180194106734858E-018
 cutting pot. ispin           1 iatom           4 ilm          17 rms   5.9163739458909419E-019
 cutting pot. ispin           1 iatom           4 ilm          18 rms   4.3064026728472830E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   1.2844530010884090E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   1.6276672168937979E-004
 cutting pot. ispin           1 iatom           4 ilm          22 rms   1.9825800555077195E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   5.1188397179522760E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   5.5082204743663714E-018
 cutting pot. ispin           1 iatom           5 ilm           2 rms   8.1736789192798840E-017
 cutting pot. ispin           1 iatom           5 ilm           5 rms   6.3830495610320251E-017
 cutting pot. ispin           1 iatom           5 ilm           6 rms   3.5705339513099623E-017
 cutting pot. ispin           1 iatom           5 ilm          10 rms   1.6295393607764011E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   2.1922449546131098E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   1.1471461298518006E-017
 cutting pot. ispin           1 iatom           5 ilm          15 rms   8.5649769332992386E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   4.7889353197338847E-019
 cutting pot. ispin           1 iatom           5 ilm          18 rms   4.8685510069368827E-018
 cutting pot. ispin           1 iatom           5 ilm          19 rms   9.8887143797753550E-018
 cutting pot. ispin           1 iatom           5 ilm          20 rms   1.7489607867039680E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   1.6276672168938019E-004
 cutting pot. ispin           1 iatom           5 ilm          23 rms   5.1188397179524614E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   4.3064026728472971E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   2.7626579340379617E-017
 cutting pot. ispin           1 iatom           6 ilm           6 rms   5.3886866818195121E-017
 cutting pot. ispin           1 iatom           6 ilm           8 rms   5.0021551517191159E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   1.2150932350597756E-017
 cutting pot. ispin           1 iatom           6 ilm          11 rms   5.0333376969912532E-018
 cutting pot. ispin           1 iatom           6 ilm          13 rms   4.9184938558774864E-018
 cutting pot. ispin           1 iatom           6 ilm          15 rms   5.7842768146316138E-018
 cutting pot. ispin           1 iatom           6 ilm          17 rms   2.0229842664152817E-018
 cutting pot. ispin           1 iatom           6 ilm          18 rms   7.7479816116033398E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   4.6037381053920219E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   4.4531726091565615E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   4.1743148439992206E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   2.2687621346773202E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   7.4142197544616072E-018
 cutting pot. ispin           1 iatom           7 ilm           4 rms   2.5573802012050196E-017
 cutting pot. ispin           1 iatom           7 ilm           5 rms   6.4970715080187396E-017
 cutting pot. ispin           1 iatom           7 ilm           8 rms   4.2799533462891612E-017
 cutting pot. ispin           1 iatom           7 ilm          11 rms   3.3398133789350593E-018
 cutting pot. ispin           1 iatom           7 ilm          14 rms   1.3129823604209596E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   8.5649769332994403E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   1.0053191853458179E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   5.2988378369589024E-019
 cutting pot. ispin           1 iatom           7 ilm          18 rms   4.3064026728472754E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   7.4009113658821447E-018
 cutting pot. ispin           1 iatom           7 ilm          20 rms   1.6276672168938022E-004
 cutting pot. ispin           1 iatom           7 ilm          22 rms   2.0357948504715931E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   5.1188397179523248E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   5.6084152717887889E-018
 cutting pot. ispin           1 iatom           8 ilm           4 rms   4.2793245348027555E-018
 cutting pot. ispin           1 iatom           8 ilm           5 rms   1.5505921430179811E-017
 cutting pot. ispin           1 iatom           8 ilm           8 rms   2.2674318655700827E-018
 cutting pot. ispin           1 iatom           8 ilm          11 rms   2.9269322527132869E-018
 cutting pot. ispin           1 iatom           8 ilm          14 rms   3.2007199426536618E-018
 cutting pot. ispin           1 iatom           8 ilm          15 rms   8.5649769332994045E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   3.9362945579521387E-018
 cutting pot. ispin           1 iatom           8 ilm          17 rms   5.3575041340209104E-019
 cutting pot. ispin           1 iatom           8 ilm          18 rms   4.3064026728472775E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   4.2339434485295482E-018
 cutting pot. ispin           1 iatom           8 ilm          20 rms   1.6276672168937989E-004
 cutting pot. ispin           1 iatom           8 ilm          22 rms   1.2216225202745901E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   5.1188397179523302E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   2.6387018664479991E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   4.2119294407246813E-018
 cutting pot. ispin           1 iatom           9 ilm           6 rms   2.0544109909209059E-018
 cutting pot. ispin           1 iatom           9 ilm           8 rms   5.3530638189676784E-018
 cutting pot. ispin           1 iatom           9 ilm           9 rms   4.4035564861619623E-017
 cutting pot. ispin           1 iatom           9 ilm          11 rms   2.7607271290203452E-018
 cutting pot. ispin           1 iatom           9 ilm          13 rms   3.4052775744684518E-018
 cutting pot. ispin           1 iatom           9 ilm          15 rms   1.5085903382458981E-017
 cutting pot. ispin           1 iatom           9 ilm          17 rms   2.1227230900703966E-018
 cutting pot. ispin           1 iatom           9 ilm          18 rms   2.5871865597957291E-018
 cutting pot. ispin           1 iatom           9 ilm          19 rms   4.6037381053920279E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   1.2271676522965041E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   1.3653282565557494E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   2.2067174674721668E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   2.9765071909591198E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   4.0314960276664930E-018
 cutting pot. ispin           1 iatom          10 ilm           5 rms   4.7659787143832298E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   2.1871785737566426E-018
 cutting pot. ispin           1 iatom          10 ilm          10 rms   9.1953941038241402E-018
 cutting pot. ispin           1 iatom          10 ilm          11 rms   2.5360842907666502E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   3.1232814725251421E-018
 cutting pot. ispin           1 iatom          10 ilm          15 rms   8.5649769332992647E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   5.2363493539556171E-019
 cutting pot. ispin           1 iatom          10 ilm          18 rms   2.8969775928378740E-018
 cutting pot. ispin           1 iatom          10 ilm          19 rms   6.1485606554713871E-018
 cutting pot. ispin           1 iatom          10 ilm          20 rms   1.4238138189825912E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   1.6276672168937914E-004
 cutting pot. ispin           1 iatom          10 ilm          23 rms   5.1188397179524560E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   4.3064026728472705E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   5.6990455453759137E-018
 cutting pot. ispin           1 iatom          11 ilm           5 rms   3.1194359060588885E-017
 cutting pot. ispin           1 iatom          11 ilm           8 rms   2.4400613964364408E-018
 cutting pot. ispin           1 iatom          11 ilm          11 rms   2.7864695424322411E-018
 cutting pot. ispin           1 iatom          11 ilm          14 rms   3.6519068114113346E-018
 cutting pot. ispin           1 iatom          11 ilm          15 rms   8.5649769332994132E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   9.5436380757799636E-018
 cutting pot. ispin           1 iatom          11 ilm          17 rms   5.7946984312026926E-019
 cutting pot. ispin           1 iatom          11 ilm          18 rms   4.3064026728472651E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   4.4620420870435318E-018
 cutting pot. ispin           1 iatom          11 ilm          20 rms   1.6276672168937979E-004
 cutting pot. ispin           1 iatom          11 ilm          22 rms   1.5344682061067137E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   5.1188397179523335E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   2.5373578496626610E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   5.3587200584984243E-018
 cutting pot. ispin           1 iatom          12 ilm           5 rms   2.5347133431411846E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   2.0462165370162375E-018
 cutting pot. ispin           1 iatom          12 ilm          10 rms   1.2232002157249366E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   2.6140383700842996E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   1.7557457439443925E-017
 cutting pot. ispin           1 iatom          12 ilm          15 rms   8.5649769332994089E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   5.3434853365380966E-019
 cutting pot. ispin           1 iatom          12 ilm          18 rms   2.7466968683836310E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   4.5591044596327726E-018
 cutting pot. ispin           1 iatom          12 ilm          20 rms   1.3326611793447336E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   1.6276672168938046E-004
 cutting pot. ispin           1 iatom          12 ilm          23 rms   5.1188397179525362E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   4.3064026728472797E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   4.0709171531655745E-018
 cutting pot. ispin           1 iatom          13 ilm           6 rms   2.4115492534737286E-018
 cutting pot. ispin           1 iatom          13 ilm           8 rms   2.7723590982828443E-018
 cutting pot. ispin           1 iatom          13 ilm           9 rms   1.2263549878428874E-017
 cutting pot. ispin           1 iatom          13 ilm          11 rms   2.2147282699593495E-018
 cutting pot. ispin           1 iatom          13 ilm          13 rms   4.2067792437999195E-018
 cutting pot. ispin           1 iatom          13 ilm          15 rms   7.7269718844869303E-019
 cutting pot. ispin           1 iatom          13 ilm          17 rms   1.9035407798170657E-018
 cutting pot. ispin           1 iatom          13 ilm          18 rms   2.6390019848910555E-018
 cutting pot. ispin           1 iatom          13 ilm          19 rms   4.6037381053920241E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   3.1526861013011464E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   1.8219809910141818E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   2.0355458601057703E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   2.9641289787428467E-018
10.11.2023 12:22:05:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:05:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:05:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:05:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1586.91862290 p =  -474.99853331

       valence  contribution :  s =    -0.37625853 p =    -0.22574000
                                d =    -5.80870511
                                ns      0.00171481
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -2068.32614504
                                   band energy per atom :   -6.4089888340

     coulomb  contribution :   0   1552.91685092  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00042467
     --------------------------------------------------------------------
     tot. coulomb contribution :   1552.91727558

     ex.-cor. contribution :   0   -138.43312497  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00207643
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -138.43104853

     eff. pot. contribution     :  -2937.68673792
     total double counting contribution                 :  -1523.20051087

   Total contribution of atom  1 = -3591.52665591
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614364 p =  -431.33424353

       valence  contribution :  s =    -0.26018931 p =    -0.17639892
                                d =    -2.00649859
                                ns      0.00197162
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.92150237
                                   band energy per atom :   -2.4411152005

     coulomb  contribution :   0   1434.10919586  1      0.00009389
                               2      0.00002843  3      0.00000245
                               4      0.00035873
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.10967937

     ex.-cor. contribution :   0   -130.67079516  1     -0.00000149
                               2     -0.00000259  3     -0.00000015
                               4      0.00255609
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.66824329

     eff. pot. contribution     :  -2707.96865085
     total double counting contribution                 :  -1404.52721477

   Total contribution of atom  2 = -3309.44871714
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614364 p =  -431.33424353

       valence  contribution :  s =    -0.26018931 p =    -0.17639892
                                d =    -2.00649859
                                ns      0.00197162
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.92150237
                                   band energy per atom :   -2.4411152006

     coulomb  contribution :   0   1434.10919586  1      0.00009389
                               2      0.00002843  3      0.00000245
                               4      0.00035873
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.10967937

     ex.-cor. contribution :   0   -130.67079516  1     -0.00000149
                               2     -0.00000259  3     -0.00000015
                               4      0.00255609
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.66824329

     eff. pot. contribution     :  -2707.96865085
     total double counting contribution                 :  -1404.52721477

   Total contribution of atom  3 = -3309.44871714
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614364 p =  -431.33424353

       valence  contribution :  s =    -0.26018931 p =    -0.17639892
                                d =    -2.00649859
                                ns      0.00197162
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.92150237
                                   band energy per atom :   -2.4411152006

     coulomb  contribution :   0   1434.10919586  1      0.00009389
                               2      0.00002843  3      0.00000245
                               4      0.00035873
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.10967937

     ex.-cor. contribution :   0   -130.67079516  1     -0.00000149
                               2     -0.00000259  3     -0.00000015
                               4      0.00255609
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.66824329

     eff. pot. contribution     :  -2707.96865085
     total double counting contribution                 :  -1404.52721477

   Total contribution of atom  4 = -3309.44871714
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614364 p =  -431.33424353

       valence  contribution :  s =    -0.26018931 p =    -0.17639892
                                d =    -2.00649859
                                ns      0.00197162
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.92150237
                                   band energy per atom :   -2.4411152006

     coulomb  contribution :   0   1434.10919586  1      0.00009389
                               2      0.00002843  3      0.00000245
                               4      0.00035873
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.10967937

     ex.-cor. contribution :   0   -130.67079516  1     -0.00000149
                               2     -0.00000259  3     -0.00000015
                               4      0.00255609
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.66824329

     eff. pot. contribution     :  -2707.96865085
     total double counting contribution                 :  -1404.52721477

   Total contribution of atom  5 = -3309.44871714
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614364 p =  -431.33424353

       valence  contribution :  s =    -0.26018931 p =    -0.17639892
                                d =    -2.00649859
                                ns      0.00197162
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.92150237
                                   band energy per atom :   -2.4411152005

     coulomb  contribution :   0   1434.10919586  1      0.00009389
                               2      0.00002843  3      0.00000245
                               4      0.00035873
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.10967937

     ex.-cor. contribution :   0   -130.67079516  1     -0.00000149
                               2     -0.00000259  3     -0.00000015
                               4      0.00255609
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.66824329

     eff. pot. contribution     :  -2707.96865085
     total double counting contribution                 :  -1404.52721477

   Total contribution of atom  6 = -3309.44871714
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614364 p =  -431.33424353

       valence  contribution :  s =    -0.26018931 p =    -0.17639892
                                d =    -2.00649859
                                ns      0.00197162
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.92150237
                                   band energy per atom :   -2.4411152006

     coulomb  contribution :   0   1434.10919586  1      0.00009389
                               2      0.00002843  3      0.00000245
                               4      0.00035873
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.10967937

     ex.-cor. contribution :   0   -130.67079516  1     -0.00000149
                               2     -0.00000259  3     -0.00000015
                               4      0.00255609
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.66824329

     eff. pot. contribution     :  -2707.96865085
     total double counting contribution                 :  -1404.52721477

   Total contribution of atom  7 = -3309.44871714
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614364 p =  -431.33424353

       valence  contribution :  s =    -0.26018931 p =    -0.17639892
                                d =    -2.00649859
                                ns      0.00197162
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.92150237
                                   band energy per atom :   -2.4411152006

     coulomb  contribution :   0   1434.10919586  1      0.00009389
                               2      0.00002843  3      0.00000245
                               4      0.00035873
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.10967937

     ex.-cor. contribution :   0   -130.67079516  1     -0.00000149
                               2     -0.00000259  3     -0.00000015
                               4      0.00255609
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.66824329

     eff. pot. contribution     :  -2707.96865085
     total double counting contribution                 :  -1404.52721477

   Total contribution of atom  8 = -3309.44871714
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614364 p =  -431.33424353

       valence  contribution :  s =    -0.26018931 p =    -0.17639892
                                d =    -2.00649859
                                ns      0.00197162
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.92150237
                                   band energy per atom :   -2.4411152005

     coulomb  contribution :   0   1434.10919586  1      0.00009389
                               2      0.00002843  3      0.00000245
                               4      0.00035873
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.10967937

     ex.-cor. contribution :   0   -130.67079516  1     -0.00000149
                               2     -0.00000259  3     -0.00000015
                               4      0.00255609
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.66824329

     eff. pot. contribution     :  -2707.96865085
     total double counting contribution                 :  -1404.52721477

   Total contribution of atom  9 = -3309.44871714
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614364 p =  -431.33424353

       valence  contribution :  s =    -0.26018931 p =    -0.17639892
                                d =    -2.00649859
                                ns      0.00197162
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.92150237
                                   band energy per atom :   -2.4411152006

     coulomb  contribution :   0   1434.10919586  1      0.00009389
                               2      0.00002843  3      0.00000245
                               4      0.00035873
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.10967937

     ex.-cor. contribution :   0   -130.67079516  1     -0.00000149
                               2     -0.00000259  3     -0.00000015
                               4      0.00255609
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.66824329

     eff. pot. contribution     :  -2707.96865085
     total double counting contribution                 :  -1404.52721477

   Total contribution of atom 10 = -3309.44871714
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614364 p =  -431.33424353

       valence  contribution :  s =    -0.26018931 p =    -0.17639892
                                d =    -2.00649859
                                ns      0.00197162
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.92150237
                                   band energy per atom :   -2.4411152006

     coulomb  contribution :   0   1434.10919586  1      0.00009389
                               2      0.00002843  3      0.00000245
                               4      0.00035873
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.10967937

     ex.-cor. contribution :   0   -130.67079516  1     -0.00000149
                               2     -0.00000259  3     -0.00000015
                               4      0.00255609
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.66824329

     eff. pot. contribution     :  -2707.96865085
     total double counting contribution                 :  -1404.52721477

   Total contribution of atom 11 = -3309.44871714
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614364 p =  -431.33424353

       valence  contribution :  s =    -0.26018931 p =    -0.17639892
                                d =    -2.00649859
                                ns      0.00197162
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.92150237
                                   band energy per atom :   -2.4411152006

     coulomb  contribution :   0   1434.10919586  1      0.00009389
                               2      0.00002843  3      0.00000245
                               4      0.00035873
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.10967937

     ex.-cor. contribution :   0   -130.67079516  1     -0.00000149
                               2     -0.00000259  3     -0.00000015
                               4      0.00255609
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.66824329

     eff. pot. contribution     :  -2707.96865085
     total double counting contribution                 :  -1404.52721477

   Total contribution of atom 12 = -3309.44871714
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614364 p =  -431.33424353

       valence  contribution :  s =    -0.26018931 p =    -0.17639892
                                d =    -2.00649859
                                ns      0.00197162
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.92150237
                                   band energy per atom :   -2.4411152005

     coulomb  contribution :   0   1434.10919586  1      0.00009389
                               2      0.00002843  3      0.00000245
                               4      0.00035873
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.10967937

     ex.-cor. contribution :   0   -130.67079516  1     -0.00000149
                               2     -0.00000259  3     -0.00000015
                               4      0.00255609
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.66824329

     eff. pot. contribution     :  -2707.96865085
     total double counting contribution                 :  -1404.52721477

   Total contribution of atom 13 = -3309.44871714
                                   sum of band energies :  -35.7023712405
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43304.91126161
                                eV  :  -589197.96164327
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:22:05:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            2
10.11.2023 12:22:05:  >>>>>>>>>>>>>>>>>>>>>  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   1202.1096872748944     
 Born           1   3.3915461350419604E-002
 Born           2   5.3227833151609217E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   147.21842147693062     
 Born           1   3.3019397985940141E-002
 Born           2   5.5600836208959697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96682470852104840     
 Born           1   3.2621118157222836E-002
 Born           2   5.4876316407135560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96682470874065773     
 Born           1   3.2621118157229019E-002
 Born           2   5.4876316402141515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9335216635081212     
 Born           1   3.2621118157239157E-002
 Born           2   5.4876316392421405E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96682470863332626     
 Born           1   3.3019397985939995E-002
 Born           2   5.5600836205557674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9335207181164991     
 Born           1   3.2621118157231350E-002
 Born           2   5.4876316403369570E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9335230694229997     
 Born           1   3.2621118157222836E-002
 Born           2   5.4876316408022627E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9335230693156595     
 Born           1   3.3019397985941029E-002
 Born           2   5.5600836208080226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96682470852105029     
 Born           1   3.2621118157220463E-002
 Born           2   5.4876316405359867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9335216635081289     
 Born           1   3.2621118157224877E-002
 Born           2   5.4876316405102085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96682470874066628     
 Born           1   3.2621118157229130E-002
 Born           2   5.4876316401843061E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96682470863332570     
 Born           1   3.3019397985939850E-002
 Born           2   5.5600836210406660E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1252.3963407715523     
 Born           1   3.3915461350419604E-002
 Born           2   5.3227833151609217E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   147.21842147693062     
 Born           1   3.3019397985940141E-002
 Born           2   5.5600836208959697E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.96682470852104840     
 Born           1   3.2621118157222836E-002
 Born           2   5.4876316407135560E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.96682470874065773     
 Born           1   3.2621118157229019E-002
 Born           2   5.4876316402141515E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.9335216635081212     
 Born           1   3.2621118157239157E-002
 Born           2   5.4876316392421405E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.96682470863332626     
 Born           1   3.3019397985939995E-002
 Born           2   5.5600836205557674E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9335207181164991     
 Born           1   3.2621118157231350E-002
 Born           2   5.4876316403369570E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.9335230694229997     
 Born           1   3.2621118157222836E-002
 Born           2   5.4876316408022627E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9335230693156595     
 Born           1   3.3019397985941029E-002
 Born           2   5.5600836208080226E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.96682470852105029     
 Born           1   3.2621118157220463E-002
 Born           2   5.4876316405359867E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.9335216635081289     
 Born           1   3.2621118157224877E-002
 Born           2   5.4876316405102085E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.96682470874066628     
 Born           1   3.2621118157229130E-002
 Born           2   5.4876316401843061E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.96682470863332570     
 Born           1   3.3019397985939850E-002
 Born           2   5.5600836210406660E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   123.29971624636467     
 Born           1   3.3315067845543542E-002
 Born           2   5.1929856633111583E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   138.08756676781763     
 Born           1   3.2858907241090168E-002
 Born           2   5.5055180085180431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96495944968678427     
 Born           1   3.2464825501245291E-002
 Born           2   5.4337289098900633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96495944990595983     
 Born           1   3.2464825501248108E-002
 Born           2   5.4337289104533578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9297914715889288     
 Born           1   3.2464825501247165E-002
 Born           2   5.4337289106202403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96495944979882742     
 Born           1   3.2858907241090168E-002
 Born           2   5.5055180083978722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9297905286880470     
 Born           1   3.2464825501248684E-002
 Born           2   5.4337289104388214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9297928738329309     
 Born           1   3.2464825501246720E-002
 Born           2   5.4337289095229084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9297928737257917     
 Born           1   3.2858907241083500E-002
 Born           2   5.5055180084595613E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96495944968678626     
 Born           1   3.2464825501247498E-002
 Born           2   5.4337289098755682E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9297914715889330     
 Born           1   3.2464825501245791E-002
 Born           2   5.4337289100477436E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96495944990596727     
 Born           1   3.2464825501246915E-002
 Born           2   5.4337289097275157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96495944979882720     
 Born           1   3.2858907241081134E-002
 Born           2   5.5055180081008415E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1225.1778857488782     
 Born           1   3.3315067845543542E-002
 Born           2   5.1929856633111583E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   138.08756676781763     
 Born           1   3.2858907241090168E-002
 Born           2   5.5055180085180431E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.96495944968678427     
 Born           1   3.2464825501245291E-002
 Born           2   5.4337289098900633E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.96495944990595983     
 Born           1   3.2464825501248108E-002
 Born           2   5.4337289104533578E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.9297914715889288     
 Born           1   3.2464825501247165E-002
 Born           2   5.4337289106202403E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.96495944979882742     
 Born           1   3.2858907241090168E-002
 Born           2   5.5055180083978722E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9297905286880470     
 Born           1   3.2464825501248684E-002
 Born           2   5.4337289104388214E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.9297928738329309     
 Born           1   3.2464825501246720E-002
 Born           2   5.4337289095229084E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9297928737257917     
 Born           1   3.2858907241083500E-002
 Born           2   5.5055180084595613E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.96495944968678626     
 Born           1   3.2464825501247498E-002
 Born           2   5.4337289098755682E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.9297914715889330     
 Born           1   3.2464825501245791E-002
 Born           2   5.4337289100477436E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.96495944990596727     
 Born           1   3.2464825501246915E-002
 Born           2   5.4337289097275157E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.96495944979882720     
 Born           1   3.2858907241081134E-002
 Born           2   5.5055180081008415E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   93.535927504877151     
 Born           1   3.2322999207535466E-002
 Born           2   4.9918804130117066E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   121.44465842967323     
 Born           1   3.2579370296843851E-002
 Born           2   5.4239959781234605E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96124045232991073     
 Born           1   3.2193886646497756E-002
 Born           2   5.3534689781078907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96124045254822188     
 Born           1   3.2193886646492871E-002
 Born           2   5.3534689793211075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9223540870939313     
 Born           1   3.2193886646492816E-002
 Born           2   5.3534689795597479E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96124045244148693     
 Born           1   3.2579370296845829E-002
 Born           2   5.4239959783617512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9223531488491243     
 Born           1   3.2193886646485557E-002
 Born           2   5.3534689790285112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9223554824374802     
 Born           1   3.2193886646493218E-002
 Born           2   5.3534689788521006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9223554823307365     
 Born           1   3.2579370296843727E-002
 Born           2   5.4239959783471660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96124045232991262     
 Born           1   3.2193886646497381E-002
 Born           2   5.3534689785786228E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9223540870939364     
 Born           1   3.2193886646492566E-002
 Born           2   5.3534689791747701E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96124045254822887     
 Born           1   3.2193886646497374E-002
 Born           2   5.3534689787931546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96124045244148648     
 Born           1   3.2579370296829037E-002
 Born           2   5.4239959795050844E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1177.9561649576040     
 Born           1   3.2322999207535466E-002
 Born           2   4.9918804130117066E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   121.44465842967323     
 Born           1   3.2579370296843851E-002
 Born           2   5.4239959781234605E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.96124045232991073     
 Born           1   3.2193886646497756E-002
 Born           2   5.3534689781078907E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.96124045254822188     
 Born           1   3.2193886646492871E-002
 Born           2   5.3534689793211075E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.9223540870939313     
 Born           1   3.2193886646492816E-002
 Born           2   5.3534689795597479E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.96124045244148693     
 Born           1   3.2579370296845829E-002
 Born           2   5.4239959783617512E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9223531488491243     
 Born           1   3.2193886646485557E-002
 Born           2   5.3534689790285112E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.9223554824374802     
 Born           1   3.2193886646493218E-002
 Born           2   5.3534689788521006E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9223554823307365     
 Born           1   3.2579370296843727E-002
 Born           2   5.4239959783471660E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.96124045232991262     
 Born           1   3.2193886646497381E-002
 Born           2   5.3534689785786228E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.9223540870939364     
 Born           1   3.2193886646492566E-002
 Born           2   5.3534689791747701E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.96124045254822887     
 Born           1   3.2193886646497374E-002
 Born           2   5.3534689787931546E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.96124045244148648     
 Born           1   3.2579370296829037E-002
 Born           2   5.4239959795050844E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   106.40965390329744     
 Born           1   3.2006246345510692E-002
 Born           2   4.9289047530878093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   116.43236309229748     
 Born           1   3.2468059623471449E-002
 Born           2   5.3948113704446248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95926014986636754     
 Born           1   3.2085694266705531E-002
 Born           2   5.3247413824369988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95926015008422161     
 Born           1   3.2085694266698418E-002
 Born           2   5.3247413831082175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9183937272732432     
 Born           1   3.2085694266696115E-002
 Born           2   5.3247413833476107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95926014997769515     
 Born           1   3.2468059623467362E-002
 Born           2   5.3948113704568546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9183927910909364     
 Born           1   3.2085694266699112E-002
 Born           2   5.3247413837213237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9183951195064428     
 Born           1   3.2085694266702207E-002
 Born           2   5.3247413829285761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9183951193999094     
 Born           1   3.2468059623470102E-002
 Born           2   5.3948113702112727E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95926014986636887     
 Born           1   3.2085694266705711E-002
 Born           2   5.3247413825695208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9183937272732496     
 Born           1   3.2085694266704871E-002
 Born           2   5.3247413831046281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95926015008422849     
 Born           1   3.2085694266705128E-002
 Born           2   5.3247413820095074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95926014997769471     
 Born           1   3.2468059623473051E-002
 Born           2   5.3948113698974930E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1162.6727821755649     
 Born           1   3.2006246345510692E-002
 Born           2   4.9289047530878093E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   116.43236309229748     
 Born           1   3.2468059623471449E-002
 Born           2   5.3948113704446248E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.95926014986636754     
 Born           1   3.2085694266705531E-002
 Born           2   5.3247413824369988E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.95926015008422161     
 Born           1   3.2085694266698418E-002
 Born           2   5.3247413831082175E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.9183937272732432     
 Born           1   3.2085694266696115E-002
 Born           2   5.3247413833476107E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.95926014997769515     
 Born           1   3.2468059623467362E-002
 Born           2   5.3948113704568546E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9183927910909364     
 Born           1   3.2085694266699112E-002
 Born           2   5.3247413837213237E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.9183951195064428     
 Born           1   3.2085694266702207E-002
 Born           2   5.3247413829285761E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9183951193999094     
 Born           1   3.2468059623470102E-002
 Born           2   5.3948113702112727E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.95926014986636887     
 Born           1   3.2085694266705711E-002
 Born           2   5.3247413825695208E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.9183937272732496     
 Born           1   3.2085694266704871E-002
 Born           2   5.3247413831046281E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.95926015008422849     
 Born           1   3.2085694266705128E-002
 Born           2   5.3247413820095074E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.95926014997769471     
 Born           1   3.2468059623473051E-002
 Born           2   5.3948113698974930E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   117.45025046659255     
 Born           1   3.1956818520928687E-002
 Born           2   4.9226469262951792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   118.26465964980196     
 Born           1   3.2415509971790497E-002
 Born           2   5.3885173694721566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95637966550610221     
 Born           1   3.2032885764886367E-002
 Born           2   5.3184383803944563E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95637966572330524     
 Born           1   3.2032885764892452E-002
 Born           2   5.3184383801238794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9126328916936344     
 Born           1   3.2032885764891134E-002
 Born           2   5.3184383799615953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95637966561708210     
 Born           1   3.2415509971791316E-002
 Born           2   5.3885173695463784E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9126319573308723     
 Born           1   3.2032885764883050E-002
 Born           2   5.3184383810696100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9126342810164714     
 Born           1   3.2032885764881364E-002
 Born           2   5.3184383811888539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9126342809102430     
 Born           1   3.2415509971786924E-002
 Born           2   5.3885173695311955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95637966550610298     
 Born           1   3.2032885764873981E-002
 Born           2   5.3184383813953782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9126328916936413     
 Born           1   3.2032885764883029E-002
 Born           2   5.3184383804950675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95637966572331168     
 Born           1   3.2032885764879983E-002
 Born           2   5.3184383802151692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95637966561708176     
 Born           1   3.2415509971787507E-002
 Born           2   5.3885173700945076E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1160.2534279494942     
 Born           1   3.1956818520928687E-002
 Born           2   4.9226469262951792E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   118.26465964980196     
 Born           1   3.2415509971790497E-002
 Born           2   5.3885173694721566E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.95637966550610221     
 Born           1   3.2032885764886367E-002
 Born           2   5.3184383803944563E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.95637966572330524     
 Born           1   3.2032885764892452E-002
 Born           2   5.3184383801238794E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.9126328916936344     
 Born           1   3.2032885764891134E-002
 Born           2   5.3184383799615953E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.95637966561708210     
 Born           1   3.2415509971791316E-002
 Born           2   5.3885173695463784E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9126319573308723     
 Born           1   3.2032885764883050E-002
 Born           2   5.3184383810696100E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.9126342810164714     
 Born           1   3.2032885764881364E-002
 Born           2   5.3184383811888539E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9126342809102430     
 Born           1   3.2415509971786924E-002
 Born           2   5.3885173695311955E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.95637966550610298     
 Born           1   3.2032885764873981E-002
 Born           2   5.3184383813953782E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.9126328916936413     
 Born           1   3.2032885764883029E-002
 Born           2   5.3184383804950675E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.95637966572331168     
 Born           1   3.2032885764879983E-002
 Born           2   5.3184383802151692E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.95637966561708176     
 Born           1   3.2415509971787507E-002
 Born           2   5.3885173700945076E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   120.34797005490663     
 Born           1   3.1868200237411624E-002
 Born           2   4.9114228859609240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   121.64613433831641     
 Born           1   3.2322432397109357E-002
 Born           2   5.3774414805373471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95125683368042047     
 Born           1   3.1939322705139481E-002
 Born           2   5.3073429058032719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95125683389646531     
 Born           1   3.1939322705139411E-002
 Born           2   5.3073429055847591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9023874658369768     
 Born           1   3.1939322705139453E-002
 Born           2   5.3073429056148423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95125683379078529     
 Born           1   3.2322432397110350E-002
 Born           2   5.3774414807179908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9023865347126097     
 Born           1   3.1939322705138572E-002
 Born           2   5.3073429057391739E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9023888499814614     
 Born           1   3.1939322705141271E-002
 Born           2   5.3073429055807598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9023888498757748     
 Born           1   3.2322432397113555E-002
 Born           2   5.3774414800366178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95125683368042269     
 Born           1   3.1939322705140626E-002
 Born           2   5.3073429056824417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9023874658369830     
 Born           1   3.1939322705144518E-002
 Born           2   5.3073429057775269E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95125683389647331     
 Born           1   3.1939322705137121E-002
 Born           2   5.3073429057920694E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95125683379078507     
 Born           1   3.2322432397107026E-002
 Born           2   5.3774414813260534E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1155.9308235741839     
 Born           1   3.1868200237411624E-002
 Born           2   4.9114228859609240E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   121.64613433831641     
 Born           1   3.2322432397109357E-002
 Born           2   5.3774414805373471E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.95125683368042047     
 Born           1   3.1939322705139481E-002
 Born           2   5.3073429058032719E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.95125683389646531     
 Born           1   3.1939322705139411E-002
 Born           2   5.3073429055847591E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.9023874658369768     
 Born           1   3.1939322705139453E-002
 Born           2   5.3073429056148423E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.95125683379078529     
 Born           1   3.2322432397110350E-002
 Born           2   5.3774414807179908E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9023865347126097     
 Born           1   3.1939322705138572E-002
 Born           2   5.3073429057391739E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.9023888499814614     
 Born           1   3.1939322705141271E-002
 Born           2   5.3073429055807598E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9023888498757748     
 Born           1   3.2322432397113555E-002
 Born           2   5.3774414800366178E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.95125683368042269     
 Born           1   3.1939322705140626E-002
 Born           2   5.3073429056824417E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.9023874658369830     
 Born           1   3.1939322705144518E-002
 Born           2   5.3073429057775269E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.95125683389647331     
 Born           1   3.1939322705137121E-002
 Born           2   5.3073429057920694E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.95125683379078507     
 Born           1   3.2322432397107026E-002
 Born           2   5.3774414813260534E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   125.14345878250553     
 Born           1   3.1740535349683435E-002
 Born           2   4.8952267938811866E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   126.72794341861004     
 Born           1   3.2191281894246138E-002
 Born           2   5.3620009593436619E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.94399033812754574     
 Born           1   3.1807426110618021E-002
 Born           2   5.2918664225108479E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.94399033834195090     
 Born           1   3.1807426110622421E-002
 Born           2   5.2918664225589574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8878548142190978     
 Born           1   3.1807426110621317E-002
 Born           2   5.2918664226108757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.94399033823703693     
 Born           1   3.2191281894246124E-002
 Born           2   5.3620009592820128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8878538876933848     
 Born           1   3.1807426110616273E-002
 Born           2   5.2918664225560944E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8878561910132976     
 Born           1   3.1807426110620325E-002
 Born           2   5.2918664230778911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8878561909083769     
 Born           1   3.2191281894245492E-002
 Born           2   5.3620009593493499E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.94399033812754818     
 Born           1   3.1807426110613164E-002
 Born           2   5.2918664225682056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8878548142191045     
 Born           1   3.1807426110616766E-002
 Born           2   5.2918664228121640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.94399033834195845     
 Born           1   3.1807426110619659E-002
 Born           2   5.2918664216213048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.94399033823703660     
 Born           1   3.2191281894239573E-002
 Born           2   5.3620009584486963E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1149.7387430913136     
 Born           1   3.1740535349683435E-002
 Born           2   4.8952267938811866E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   126.72794341861004     
 Born           1   3.2191281894246138E-002
 Born           2   5.3620009593436619E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.94399033812754574     
 Born           1   3.1807426110618021E-002
 Born           2   5.2918664225108479E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.94399033834195090     
 Born           1   3.1807426110622421E-002
 Born           2   5.2918664225589574E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.8878548142190978     
 Born           1   3.1807426110621317E-002
 Born           2   5.2918664226108757E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.94399033823703693     
 Born           1   3.2191281894246124E-002
 Born           2   5.3620009592820128E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.8878538876933848     
 Born           1   3.1807426110616273E-002
 Born           2   5.2918664225560944E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.8878561910132976     
 Born           1   3.1807426110620325E-002
 Born           2   5.2918664230778911E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.8878561909083769     
 Born           1   3.2191281894245492E-002
 Born           2   5.3620009593493499E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.94399033812754818     
 Born           1   3.1807426110613164E-002
 Born           2   5.2918664225682056E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.8878548142191045     
 Born           1   3.1807426110616766E-002
 Born           2   5.2918664228121640E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.94399033834195845     
 Born           1   3.1807426110619659E-002
 Born           2   5.2918664216213048E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.94399033823703660     
 Born           1   3.2191281894239573E-002
 Born           2   5.3620009584486963E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   132.13549450929278     
 Born           1   3.1573163821196619E-002
 Born           2   4.8738990994184120E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   133.73719006095428     
 Born           1   3.2025562238547918E-002
 Born           2   5.3427921201847011E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.93471997770481596     
 Born           1   3.1640650964375738E-002
 Born           2   5.2725969062666348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.93471997791712891     
 Born           1   3.1640650964385723E-002
 Born           2   5.2725969049320240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8693145301433454     
 Born           1   3.1640650964384294E-002
 Born           2   5.2725969051922698E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.93471997781319516     
 Born           1   3.2025562238547897E-002
 Born           2   5.3427921204257904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8693136094928682     
 Born           1   3.1640650964388145E-002
 Born           2   5.2725969053308152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8693158975521276     
 Born           1   3.1640650964376717E-002
 Born           2   5.2725969053681599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8693158974481863     
 Born           1   3.2025562238551852E-002
 Born           2   5.3427921205137747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.93471997770481730     
 Born           1   3.1640650964377050E-002
 Born           2   5.2725969058015033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8693145301433503     
 Born           1   3.1640650964384669E-002
 Born           2   5.2725969047558581E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.93471997791713646     
 Born           1   3.1640650964376682E-002
 Born           2   5.2725969060831580E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.93471997781319494     
 Born           1   3.2025562238555058E-002
 Born           2   5.3427921197757631E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1141.6862434632087     
 Born           1   3.1573163821196619E-002
 Born           2   4.8738990994184120E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   133.73719006095428     
 Born           1   3.2025562238547918E-002
 Born           2   5.3427921201847011E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.93471997770481596     
 Born           1   3.1640650964375738E-002
 Born           2   5.2725969062666348E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.93471997791712891     
 Born           1   3.1640650964385723E-002
 Born           2   5.2725969049320240E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.8693145301433454     
 Born           1   3.1640650964384294E-002
 Born           2   5.2725969051922698E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.93471997781319516     
 Born           1   3.2025562238547897E-002
 Born           2   5.3427921204257904E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.8693136094928682     
 Born           1   3.1640650964388145E-002
 Born           2   5.2725969053308152E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.8693158975521276     
 Born           1   3.1640650964376717E-002
 Born           2   5.2725969053681599E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.8693158974481863     
 Born           1   3.2025562238551852E-002
 Born           2   5.3427921205137747E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.93471997770481730     
 Born           1   3.1640650964377050E-002
 Born           2   5.2725969058015033E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.8693145301433503     
 Born           1   3.1640650964384669E-002
 Born           2   5.2725969047558581E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.93471997791713646     
 Born           1   3.1640650964376682E-002
 Born           2   5.2725969060831580E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.93471997781319494     
 Born           1   3.2025562238555058E-002
 Born           2   5.3427921197757631E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   141.70779456502137     
 Born           1   3.1363378000338449E-002
 Born           2   4.8469105108077494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   142.98540611410536     
 Born           1   3.1829731581002815E-002
 Born           2   5.3205773113773192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.92362105539846096     
 Born           1   3.1443391970338450E-002
 Born           2   5.2502858553425490E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.92362105560826968     
 Born           1   3.1443391970342828E-002
 Born           2   5.2502858560174960E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8471172137506733     
 Born           1   3.1443391970347685E-002
 Born           2   5.2502858553859896E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.92362105550550910     
 Born           1   3.1829731581000623E-002
 Born           2   5.3205773120086643E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8471163001461837     
 Born           1   3.1443391970346478E-002
 Born           2   5.2502858554160389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8471185699115060     
 Born           1   3.1443391970337214E-002
 Born           2   5.2502858562066717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8471185698087396     
 Born           1   3.1829731581004515E-002
 Born           2   5.3205773117960686E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.92362105539846262     
 Born           1   3.1443391970340719E-002
 Born           2   5.2502858550584813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8471172137506779     
 Born           1   3.1443391970339671E-002
 Born           2   5.2502858566461849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.92362105560827668     
 Born           1   3.1443391970341170E-002
 Born           2   5.2502858549275164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.92362105550550899     
 Born           1   3.1829731581003273E-002
 Born           2   5.3205773122484025E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1131.7011608365835     
 Born           1   3.1363378000338449E-002
 Born           2   4.8469105108077494E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   142.98540611410536     
 Born           1   3.1829731581002815E-002
 Born           2   5.3205773113773192E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.92362105539846096     
 Born           1   3.1443391970338450E-002
 Born           2   5.2502858553425490E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.92362105560826968     
 Born           1   3.1443391970342828E-002
 Born           2   5.2502858560174960E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.8471172137506733     
 Born           1   3.1443391970347685E-002
 Born           2   5.2502858553859896E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.92362105550550910     
 Born           1   3.1829731581000623E-002
 Born           2   5.3205773120086643E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.8471163001461837     
 Born           1   3.1443391970346478E-002
 Born           2   5.2502858554160389E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.8471185699115060     
 Born           1   3.1443391970337214E-002
 Born           2   5.2502858562066717E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.8471185698087396     
 Born           1   3.1829731581004515E-002
 Born           2   5.3205773117960686E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.92362105539846262     
 Born           1   3.1443391970340719E-002
 Born           2   5.2502858550584813E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.8471172137506779     
 Born           1   3.1443391970339671E-002
 Born           2   5.2502858566461849E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.92362105560827668     
 Born           1   3.1443391970341170E-002
 Born           2   5.2502858549275164E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.92362105550550899     
 Born           1   3.1829731581003273E-002
 Born           2   5.3205773122484025E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   154.33331325461569     
 Born           1   3.1104381974345095E-002
 Born           2   4.8130029417580386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   154.87214738408750     
 Born           1   3.1609095993358531E-002
 Born           2   5.2962695277696729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.91647875404664358     
 Born           1   3.1220877584548862E-002
 Born           2   5.2258329835366458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.91089800235617346     
 Born           1   3.1220877584553258E-002
 Born           2   5.2258329831426474E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8331743245310417     
 Born           1   3.1220877584551245E-002
 Born           2   5.2258329831829607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.91669557058019291     
 Born           1   3.1609095993359260E-002
 Born           2   5.2962695275489619E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8216708142467322     
 Born           1   3.1220877584548910E-002
 Born           2   5.2258329835924917E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8331743245310432     
 Born           1   3.1220877584550971E-002
 Born           2   5.2258329832695614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8216730629103064     
 Born           1   3.1609095993357650E-002
 Born           2   5.2962695280394624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.91647875404664492     
 Born           1   3.1220877584548903E-002
 Born           2   5.2258329831615599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8331743245310468     
 Born           1   3.1220877584547432E-002
 Born           2   5.2258329832087478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.91089800235618068     
 Born           1   3.1220877584547016E-002
 Born           2   5.2258329830798951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.91669557058019480     
 Born           1   3.1609095993362819E-002
 Born           2   5.2962695275590701E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1119.5381618918002     
 Born           1   3.1104381974345095E-002
 Born           2   4.8130029417580386E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   154.87214738408750     
 Born           1   3.1609095993358531E-002
 Born           2   5.2962695277696729E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.91647875404664358     
 Born           1   3.1220877584548862E-002
 Born           2   5.2258329835366458E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.91089800235617346     
 Born           1   3.1220877584553258E-002
 Born           2   5.2258329831426474E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.8331743245310417     
 Born           1   3.1220877584551245E-002
 Born           2   5.2258329831829607E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.91669557058019291     
 Born           1   3.1609095993359260E-002
 Born           2   5.2962695275489619E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.8216708142467322     
 Born           1   3.1220877584548910E-002
 Born           2   5.2258329835924917E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.8331743245310432     
 Born           1   3.1220877584550971E-002
 Born           2   5.2258329832695614E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.8216730629103064     
 Born           1   3.1609095993357650E-002
 Born           2   5.2962695280394624E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.91647875404664492     
 Born           1   3.1220877584548903E-002
 Born           2   5.2258329831615599E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.8331743245310468     
 Born           1   3.1220877584547432E-002
 Born           2   5.2258329832087478E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.91089800235618068     
 Born           1   3.1220877584547016E-002
 Born           2   5.2258329830798951E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.91669557058019480     
 Born           1   3.1609095993362819E-002
 Born           2   5.2962695275590701E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   170.56021243103342     
 Born           1   3.0782063264229623E-002
 Born           2   4.7696145910485021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   169.87236879953980     
 Born           1   3.1369671511843347E-002
 Born           2   5.2709115725792698E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.91983755143553869     
 Born           1   3.0979033014476395E-002
 Born           2   5.2002655048947560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.89677619600392400     
 Born           1   3.0979033014480170E-002
 Born           2   5.2002655036219122E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8398908549488464     
 Born           1   3.0979033014489843E-002
 Born           2   5.2002655037060605E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.92005330361385751     
 Born           1   3.1369671511845491E-002
 Born           2   5.2709115729648859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7934278991257699     
 Born           1   3.0979033014485957E-002
 Born           2   5.2002655037455925E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8398908549488484     
 Born           1   3.0979033014476857E-002
 Born           2   5.2002655046958293E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7934301244460238     
 Born           1   3.1369671511847420E-002
 Born           2   5.2709115731764456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.91983755143554047     
 Born           1   3.0979033014477433E-002
 Born           2   5.2002655049071972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8398908549488520     
 Born           1   3.0979033014488882E-002
 Born           2   5.2002655037960804E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.89677619600392988     
 Born           1   3.0979033014476662E-002
 Born           2   5.2002655047855735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.92005330361385917     
 Born           1   3.1369671511833536E-002
 Born           2   5.2709115734163430E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1104.6337452055454     
 Born           1   3.0782063264229623E-002
 Born           2   4.7696145910485021E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   169.87236879953980     
 Born           1   3.1369671511843347E-002
 Born           2   5.2709115725792698E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.91983755143553869     
 Born           1   3.0979033014476395E-002
 Born           2   5.2002655048947560E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.89677619600392400     
 Born           1   3.0979033014480170E-002
 Born           2   5.2002655036219122E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.8398908549488464     
 Born           1   3.0979033014489843E-002
 Born           2   5.2002655037060605E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.92005330361385751     
 Born           1   3.1369671511845491E-002
 Born           2   5.2709115729648859E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.7934278991257699     
 Born           1   3.0979033014485957E-002
 Born           2   5.2002655037455925E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.8398908549488484     
 Born           1   3.0979033014476857E-002
 Born           2   5.2002655046958293E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.7934301244460238     
 Born           1   3.1369671511847420E-002
 Born           2   5.2709115731764456E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.91983755143554047     
 Born           1   3.0979033014477433E-002
 Born           2   5.2002655049071972E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.8398908549488520     
 Born           1   3.0979033014488882E-002
 Born           2   5.2002655037960804E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.89677619600392988     
 Born           1   3.0979033014476662E-002
 Born           2   5.2002655047855735E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.92005330361385917     
 Born           1   3.1369671511833536E-002
 Born           2   5.2709115734163430E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   190.95206215000309     
 Born           1   3.0370273511500661E-002
 Born           2   4.7120250776604550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   188.48298218367981     
 Born           1   3.1118002264277144E-002
 Born           2   5.2456472888032816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.92445372012844040     
 Born           1   3.0724300147127456E-002
 Born           2   5.1747096171714219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.88149132571424260     
 Born           1   3.0724300147123330E-002
 Born           2   5.1747096188469364E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8491221356506127     
 Born           1   3.0724300147116756E-002
 Born           2   5.1747096187274709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.92466841562874169     
 Born           1   3.1118002264275069E-002
 Born           2   5.2456472889372985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7628589243196819     
 Born           1   3.0724300147122040E-002
 Born           2   5.1747096175370901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8491221356506149     
 Born           1   3.0724300147131938E-002
 Born           2   5.1747096172946734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7628611243295360     
 Born           1   3.1118002264273633E-002
 Born           2   5.2456472889498773E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.92445372012844218     
 Born           1   3.0724300147122990E-002
 Born           2   5.1747096175310315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8491221356506171     
 Born           1   3.0724300147124198E-002
 Born           2   5.1747096177810966E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.88149132571424937     
 Born           1   3.0724300147125776E-002
 Born           2   5.1747096174171116E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.92466841562874291     
 Born           1   3.1118002264270393E-002
 Born           2   5.2456472888347113E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1085.8933523623218     
 Born           1   3.0370273511500661E-002
 Born           2   4.7120250776604550E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   188.48298218367981     
 Born           1   3.1118002264277144E-002
 Born           2   5.2456472888032816E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.92445372012844040     
 Born           1   3.0724300147127456E-002
 Born           2   5.1747096171714219E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.88149132571424260     
 Born           1   3.0724300147123330E-002
 Born           2   5.1747096188469364E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.8491221356506127     
 Born           1   3.0724300147116756E-002
 Born           2   5.1747096187274709E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.92466841562874169     
 Born           1   3.1118002264275069E-002
 Born           2   5.2456472889372985E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.7628589243196819     
 Born           1   3.0724300147122040E-002
 Born           2   5.1747096175370901E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.8491221356506149     
 Born           1   3.0724300147131938E-002
 Born           2   5.1747096172946734E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.7628611243295360     
 Born           1   3.1118002264273633E-002
 Born           2   5.2456472889498773E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.92445372012844218     
 Born           1   3.0724300147122990E-002
 Born           2   5.1747096175310315E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.8491221356506171     
 Born           1   3.0724300147124198E-002
 Born           2   5.1747096177810966E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.88149132571424937     
 Born           1   3.0724300147125776E-002
 Born           2   5.1747096174171116E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.92466841562874291     
 Born           1   3.1118002264270393E-002
 Born           2   5.2456472888347113E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   215.93217645425051     
 Born           1   2.9825070604633377E-002
 Born           2   4.6322784382978127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   211.08399840622681     
 Born           1   3.0860913678610068E-002
 Born           2   5.2216803715931152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.93062264426351082     
 Born           1   3.0463394056367249E-002
 Born           2   5.1503497430441792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.86527520220848209     
 Born           1   3.0463394056373275E-002
 Born           2   5.1503497422447278E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8614589860430022     
 Born           1   3.0463394056371204E-002
 Born           2   5.1503497421562454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.93083634189364528     
 Born           1   3.0860913678609141E-002
 Born           2   5.2216803715923393E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7304275032666823     
 Born           1   3.0463394056371603E-002
 Born           2   5.1503497424311422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8614589860430060     
 Born           1   3.0463394056369806E-002
 Born           2   5.1503497427671662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7304296763624825     
 Born           1   3.0860913678611279E-002
 Born           2   5.2216803716219550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.93062264426351160     
 Born           1   3.0463394056370680E-002
 Born           2   5.1503497428668884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8614589860430093     
 Born           1   3.0463394056368675E-002
 Born           2   5.1503497428400165E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.86527520220848841     
 Born           1   3.0463394056366305E-002
 Born           2   5.1503497429277535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.93083634189364806     
 Born           1   3.0860913678616195E-002
 Born           2   5.2216803719297031E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1061.4258449595714     
 Born           1   2.9825070604633377E-002
 Born           2   4.6322784382978127E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   211.08399840622681     
 Born           1   3.0860913678610068E-002
 Born           2   5.2216803715931152E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.93062264426351082     
 Born           1   3.0463394056367249E-002
 Born           2   5.1503497430441792E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.86527520220848209     
 Born           1   3.0463394056373275E-002
 Born           2   5.1503497422447278E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.8614589860430022     
 Born           1   3.0463394056371204E-002
 Born           2   5.1503497421562454E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.93083634189364528     
 Born           1   3.0860913678609141E-002
 Born           2   5.2216803715923393E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.7304275032666823     
 Born           1   3.0463394056371603E-002
 Born           2   5.1503497424311422E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.8614589860430060     
 Born           1   3.0463394056369806E-002
 Born           2   5.1503497427671662E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.7304296763624825     
 Born           1   3.0860913678611279E-002
 Born           2   5.2216803716219550E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.93062264426351160     
 Born           1   3.0463394056370680E-002
 Born           2   5.1503497428668884E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.8614589860430093     
 Born           1   3.0463394056368675E-002
 Born           2   5.1503497428400165E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.86527520220848841     
 Born           1   3.0463394056366305E-002
 Born           2   5.1503497429277535E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.93083634189364806     
 Born           1   3.0860913678616195E-002
 Born           2   5.2216803719297031E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   245.46390005668991     
 Born           1   2.9080960111109833E-002
 Born           2   4.5183824201266289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   237.65383833774780     
 Born           1   3.0605164837935139E-002
 Born           2   5.2002132406807220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.93866015609902420     
 Born           1   3.0202961243848775E-002
 Born           2   5.1283681811094376E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.84833620163008505     
 Born           1   3.0202961243847814E-002
 Born           2   5.1283681817738495E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8775331212077619     
 Born           1   3.0202961243851047E-002
 Born           2   5.1283681816839624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.93887296523241781     
 Born           1   3.0605164837923908E-002
 Born           2   5.2002132417800427E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6965503831974085     
 Born           1   3.0202961243852425E-002
 Born           2   5.1283681809005220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8775331212077626     
 Born           1   3.0202961243848206E-002
 Born           2   5.1283681811113451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6965525280808744     
 Born           1   3.0605164837933452E-002
 Born           2   5.2002132408588747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.93866015609902642     
 Born           1   3.0202961243849122E-002
 Born           2   5.1283681810187000E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8775331212077668     
 Born           1   3.0202961243851002E-002
 Born           2   5.1283681816975563E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.84833620163009216     
 Born           1   3.0202961243851217E-002
 Born           2   5.1283681810408218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.93887296523241948     
 Born           1   3.0605164837933057E-002
 Born           2   5.2002132409154239E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1028.3472924202542     
 Born           1   2.9080960111109833E-002
 Born           2   4.5183824201266289E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   237.65383833774780     
 Born           1   3.0605164837935139E-002
 Born           2   5.2002132406807220E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.93866015609902420     
 Born           1   3.0202961243848775E-002
 Born           2   5.1283681811094376E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.84833620163008505     
 Born           1   3.0202961243847814E-002
 Born           2   5.1283681817738495E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.8775331212077619     
 Born           1   3.0202961243851047E-002
 Born           2   5.1283681816839624E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.93887296523241781     
 Born           1   3.0605164837923908E-002
 Born           2   5.2002132417800427E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.6965503831974085     
 Born           1   3.0202961243852425E-002
 Born           2   5.1283681809005220E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.8775331212077626     
 Born           1   3.0202961243848206E-002
 Born           2   5.1283681811113451E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.6965525280808744     
 Born           1   3.0605164837933452E-002
 Born           2   5.2002132408588747E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.93866015609902642     
 Born           1   3.0202961243849122E-002
 Born           2   5.1283681810187000E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.8775331212077668     
 Born           1   3.0202961243851002E-002
 Born           2   5.1283681816975563E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.84833620163009216     
 Born           1   3.0202961243851217E-002
 Born           2   5.1283681810408218E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.93887296523241948     
 Born           1   3.0605164837933057E-002
 Born           2   5.2002132409154239E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   278.54118156241498     
 Born           1   2.8057910263801378E-002
 Born           2   4.3552985654072140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   267.31731071042361     
 Born           1   3.0356941363364112E-002
 Born           2   5.1823538688861796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.94888675890709639     
 Born           1   2.9949082773900123E-002
 Born           2   5.1098533356116587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.84147947826926839     
 Born           1   2.9949082773900744E-002
 Born           2   5.1098533354632409E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8979855934848686     
 Born           1   2.9949082773899884E-002
 Born           2   5.1098533354630952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.94909883471341450     
 Born           1   3.0356941363361738E-002
 Born           2   5.1823538686783875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6615423924701960     
 Born           1   2.9949082773898954E-002
 Born           2   5.1098533356712532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8979855934848704     
 Born           1   2.9949082773897948E-002
 Born           2   5.1098533356112196E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6615445080233207     
 Born           1   3.0356941363366467E-002
 Born           2   5.1823538681748359E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.94888675890709906     
 Born           1   2.9949082773897788E-002
 Born           2   5.1098533354033903E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8979855934848737     
 Born           1   2.9949082773898052E-002
 Born           2   5.1098533356092430E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.84147947826927483     
 Born           1   2.9949082773889732E-002
 Born           2   5.1098533371609186E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.94909883471341616     
 Born           1   3.0356941363364670E-002
 Born           2   5.1823538685603619E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   983.01907243825201     
 Born           1   2.8057910263801378E-002
 Born           2   4.3552985654072140E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   267.31731071042361     
 Born           1   3.0356941363364112E-002
 Born           2   5.1823538688861796E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.94888675890709639     
 Born           1   2.9949082773900123E-002
 Born           2   5.1098533356116587E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.84147947826926839     
 Born           1   2.9949082773900744E-002
 Born           2   5.1098533354632409E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.8979855934848686     
 Born           1   2.9949082773899884E-002
 Born           2   5.1098533354630952E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.94909883471341450     
 Born           1   3.0356941363361738E-002
 Born           2   5.1823538686783875E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.6615423924701960     
 Born           1   2.9949082773898954E-002
 Born           2   5.1098533356712532E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.8979855934848704     
 Born           1   2.9949082773897948E-002
 Born           2   5.1098533356112196E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.6615445080233207     
 Born           1   3.0356941363366467E-002
 Born           2   5.1823538681748359E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.94888675890709906     
 Born           1   2.9949082773897788E-002
 Born           2   5.1098533354033903E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.8979855934848737     
 Born           1   2.9949082773898052E-002
 Born           2   5.1098533356092430E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.84147947826927483     
 Born           1   2.9949082773889732E-002
 Born           2   5.1098533371609186E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.94909883471341616     
 Born           1   3.0356941363364670E-002
 Born           2   5.1823538685603619E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   312.71119506431506     
 Born           1   2.6693945339653181E-002
 Born           2   4.1304056745607816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   297.91872893874216     
 Born           1   3.0121098518120063E-002
 Born           2   5.1689719142283821E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96159943210012577     
 Born           1   2.9706534787164587E-002
 Born           2   5.0956582164629612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.85312772652791624     
 Born           1   2.9706534787158026E-002
 Born           2   5.0956582168953044E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9234103962693954     
 Born           1   2.9706534787158890E-002
 Born           2   5.0956582166866707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96181096431992275     
 Born           1   3.0121098518121649E-002
 Born           2   5.1689719141096207E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6657974480097730     
 Born           1   2.9706534787159202E-002
 Born           2   5.0956582166550703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9234103962693974     
 Born           1   2.9706534787164278E-002
 Born           2   5.0956582164985962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6656526577206781     
 Born           1   3.0121098518119675E-002
 Born           2   5.1689719146975273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96159943210012722     
 Born           1   2.9706534787163213E-002
 Born           2   5.0956582165221661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9234103962694007     
 Born           1   2.9706534787168209E-002
 Born           2   5.0956582163780864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.85312772652792235     
 Born           1   2.9706534787159268E-002
 Born           2   5.0956582167193784E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96181096431992441     
 Born           1   3.0121098518118783E-002
 Born           2   5.1689719135052735E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   922.36170421953875     
 Born           1   2.6693945339653181E-002
 Born           2   4.1304056745607816E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   297.91872893874216     
 Born           1   3.0121098518120063E-002
 Born           2   5.1689719142283821E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.96159943210012577     
 Born           1   2.9706534787164587E-002
 Born           2   5.0956582164629612E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.85312772652791624     
 Born           1   2.9706534787158026E-002
 Born           2   5.0956582168953044E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.9234103962693954     
 Born           1   2.9706534787158890E-002
 Born           2   5.0956582166866707E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.96181096431992275     
 Born           1   3.0121098518121649E-002
 Born           2   5.1689719141096207E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.6657974480097730     
 Born           1   2.9706534787159202E-002
 Born           2   5.0956582166550703E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.9234103962693974     
 Born           1   2.9706534787164278E-002
 Born           2   5.0956582164985962E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.6656526577206781     
 Born           1   3.0121098518119675E-002
 Born           2   5.1689719146975273E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.96159943210012722     
 Born           1   2.9706534787163213E-002
 Born           2   5.0956582165221661E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.9234103962694007     
 Born           1   2.9706534787168209E-002
 Born           2   5.0956582163780864E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.85312772652792235     
 Born           1   2.9706534787159268E-002
 Born           2   5.0956582167193784E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.96181096431992441     
 Born           1   3.0121098518118783E-002
 Born           2   5.1689719135052735E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   344.12620662559391     
 Born           1   2.5007894814335171E-002
 Born           2   3.8446143849000973E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   326.11887825559495     
 Born           1   2.9900026127290844E-002
 Born           2   5.1604776185261168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.97702298018666600     
 Born           1   2.9477682145088866E-002
 Born           2   5.0861832384224637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.86721972760896826     
 Born           1   2.9477682145094747E-002
 Born           2   5.0861832375893526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9542571520303549     
 Born           1   2.9477682145089418E-002
 Born           2   5.0861832381915340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.97723417201317442     
 Born           1   2.9900026127295580E-002
 Born           2   5.1604776185257766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6925141937763082     
 Born           1   2.9477682145087978E-002
 Born           2   5.0861832386652227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9542571520303567     
 Born           1   2.9477682145095337E-002
 Born           2   5.0861832377673156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6923642547242370     
 Born           1   2.9900026127291437E-002
 Born           2   5.1604776183734618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.97702298018666878     
 Born           1   2.9477682145095968E-002
 Born           2   5.0861832374155055E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9542571520303600     
 Born           1   2.9477682145088790E-002
 Born           2   5.0861832375969948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.86721972760897437     
 Born           1   2.9477682145087059E-002
 Born           2   5.0861832385395087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.97723417201317619     
 Born           1   2.9900026127292326E-002
 Born           2   5.1604776188177672E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   846.53037348361738     
 Born           1   2.5007894814335171E-002
 Born           2   3.8446143849000973E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   326.11887825559495     
 Born           1   2.9900026127290844E-002
 Born           2   5.1604776185261168E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.97702298018666600     
 Born           1   2.9477682145088866E-002
 Born           2   5.0861832384224637E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.86721972760896826     
 Born           1   2.9477682145094747E-002
 Born           2   5.0861832375893526E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.9542571520303549     
 Born           1   2.9477682145089418E-002
 Born           2   5.0861832381915340E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.97723417201317442     
 Born           1   2.9900026127295580E-002
 Born           2   5.1604776185257766E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.6925141937763082     
 Born           1   2.9477682145087978E-002
 Born           2   5.0861832386652227E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.9542571520303567     
 Born           1   2.9477682145095337E-002
 Born           2   5.0861832377673156E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.6923642547242370     
 Born           1   2.9900026127291437E-002
 Born           2   5.1604776183734618E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.97702298018666878     
 Born           1   2.9477682145095968E-002
 Born           2   5.0861832374155055E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.9542571520303600     
 Born           1   2.9477682145088790E-002
 Born           2   5.0861832375969948E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.86721972760897437     
 Born           1   2.9477682145087059E-002
 Born           2   5.0861832385395087E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.97723417201317619     
 Born           1   2.9900026127292326E-002
 Born           2   5.1604776188177672E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   368.92384971008823     
 Born           1   2.3150596608545231E-002
 Born           2   3.5223754643102563E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   348.55941728002523     
 Born           1   2.9691977148168555E-002
 Born           2   5.1564901236865690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99522948871607919     
 Born           1   2.9260852641453314E-002
 Born           2   5.0810509215666923E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.88382257255696794     
 Born           1   2.9260852641454844E-002
 Born           2   5.0810509211357348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9906700093776677     
 Born           1   2.9260852641453953E-002
 Born           2   5.0810509213124239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99544052085468182     
 Born           1   2.9691977148168562E-002
 Born           2   5.1564901234292384E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7240517182810964     
 Born           1   2.9260852641445911E-002
 Born           2   5.0810509214007450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9906700093776697     
 Born           1   2.9260852641455382E-002
 Born           2   5.0810509216314734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7238958724998024     
 Born           1   2.9691977148168232E-002
 Born           2   5.1564901234596638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99522948871608119     
 Born           1   2.9260852641450959E-002
 Born           2   5.0810509218612158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9906700093776737     
 Born           1   2.9260852641441563E-002
 Born           2   5.0810509221376054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.88382257255697361     
 Born           1   2.9260852641447083E-002
 Born           2   5.0810509214036710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99544052085468293     
 Born           1   2.9691977148164898E-002
 Born           2   5.1564901231699752E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   761.37652203434698     
 Born           1   2.3150596608545231E-002
 Born           2   3.5223754643102563E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   348.55941728002523     
 Born           1   2.9691977148168555E-002
 Born           2   5.1564901236865690E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.99522948871607919     
 Born           1   2.9260852641453314E-002
 Born           2   5.0810509215666923E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.88382257255696794     
 Born           1   2.9260852641454844E-002
 Born           2   5.0810509211357348E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.9906700093776677     
 Born           1   2.9260852641453953E-002
 Born           2   5.0810509213124239E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.99544052085468182     
 Born           1   2.9691977148168562E-002
 Born           2   5.1564901234292384E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.7240517182810964     
 Born           1   2.9260852641445911E-002
 Born           2   5.0810509214007450E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.9906700093776697     
 Born           1   2.9260852641455382E-002
 Born           2   5.0810509216314734E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.7238958724998024     
 Born           1   2.9691977148168232E-002
 Born           2   5.1564901234596638E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.99522948871608119     
 Born           1   2.9260852641450959E-002
 Born           2   5.0810509218612158E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.9906700093776737     
 Born           1   2.9260852641441563E-002
 Born           2   5.0810509221376054E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.88382257255697361     
 Born           1   2.9260852641447083E-002
 Born           2   5.0810509214036710E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.99544052085468293     
 Born           1   2.9691977148164898E-002
 Born           2   5.1564901231699752E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   385.21798469268447     
 Born           1   2.1366734886424186E-002
 Born           2   3.2066923418323503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   363.65878409002647     
 Born           1   2.9488724849937233E-002
 Born           2   5.1553641917166739E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0160121788491441     
 Born           1   2.9048062831416675E-002
 Born           2   5.0786422403749285E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.90275547600169825     
 Born           1   2.9048062831412716E-002
 Born           2   5.0786422407813783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0322353310758619     
 Born           1   2.9048062831422080E-002
 Born           2   5.0786422406795812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0162231524493137     
 Born           1   2.9488724849936629E-002
 Born           2   5.1553641918414954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7600517997040221     
 Born           1   2.9048062831420605E-002
 Born           2   5.0786422406391628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0322353310758636     
 Born           1   2.9048062831409677E-002
 Born           2   5.0786422403069104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7598892920193143     
 Born           1   2.9488724849930852E-002
 Born           2   5.1553641926713959E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0160121788491456     
 Born           1   2.9048062831421466E-002
 Born           2   5.0786422402791447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0322353310758681     
 Born           1   2.9048062831409781E-002
 Born           2   5.0786422407520113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.90275547600170480     
 Born           1   2.9048062831424467E-002
 Born           2   5.0786422402794882E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0162231524493162     
 Born           1   2.9488724849937108E-002
 Born           2   5.1553641923624796E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   677.42138324316852     
 Born           1   2.1366734886424186E-002
 Born           2   3.2066923418323503E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   363.65878409002647     
 Born           1   2.9488724849937233E-002
 Born           2   5.1553641917166739E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0160121788491441     
 Born           1   2.9048062831416675E-002
 Born           2   5.0786422403749285E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.90275547600169825     
 Born           1   2.9048062831412716E-002
 Born           2   5.0786422407813783E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0322353310758619     
 Born           1   2.9048062831422080E-002
 Born           2   5.0786422406795812E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0162231524493137     
 Born           1   2.9488724849936629E-002
 Born           2   5.1553641918414954E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.7600517997040221     
 Born           1   2.9048062831420605E-002
 Born           2   5.0786422406391628E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0322353310758636     
 Born           1   2.9048062831409677E-002
 Born           2   5.0786422403069104E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.7598892920193143     
 Born           1   2.9488724849930852E-002
 Born           2   5.1553641926713959E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0160121788491456     
 Born           1   2.9048062831421466E-002
 Born           2   5.0786422402791447E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0322353310758681     
 Born           1   2.9048062831409781E-002
 Born           2   5.0786422407520113E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.90275547600170480     
 Born           1   2.9048062831424467E-002
 Born           2   5.0786422402794882E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0162231524493162     
 Born           1   2.9488724849937108E-002
 Born           2   5.1553641923624796E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   393.84836637145781     
 Born           1   1.9868104729297998E-002
 Born           2   2.9375101803005661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   372.19805556780614     
 Born           1   2.9272594097231132E-002
 Born           2   5.1535740765758616E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0387037705745534     
 Born           1   2.8822143789621137E-002
 Born           2   5.0754938966560519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.92342737575544442     
 Born           1   2.8822143789610018E-002
 Born           2   5.0754938963808712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0776183931050061     
 Born           1   2.8822143789615229E-002
 Born           2   5.0754938963437732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0389146227896879     
 Born           1   2.9272594097234213E-002
 Born           2   5.1535740758116780E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7993584892673453     
 Born           1   2.8822143789621561E-002
 Born           2   5.0754938957869697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0776183931050096     
 Born           1   2.8822143789614726E-002
 Born           2   5.0754938963103730E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7991886489755315     
 Born           1   2.9272594097233207E-002
 Born           2   5.1535740763916340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0387037705745561     
 Born           1   2.8822143789619167E-002
 Born           2   5.0754938963928673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0776183931050136     
 Born           1   2.8822143789620964E-002
 Born           2   5.0754938957048658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.92342737575545286     
 Born           1   2.8822143789615610E-002
 Born           2   5.0754938962232093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0389146227896913     
 Born           1   2.9272594097232263E-002
 Born           2   5.1535740763545204E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   605.20369415563698     
 Born           1   1.9868104729297998E-002
 Born           2   2.9375101803005661E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   372.19805556780614     
 Born           1   2.9272594097231132E-002
 Born           2   5.1535740765758616E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0387037705745534     
 Born           1   2.8822143789621137E-002
 Born           2   5.0754938966560519E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.92342737575544442     
 Born           1   2.8822143789610018E-002
 Born           2   5.0754938963808712E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0776183931050061     
 Born           1   2.8822143789615229E-002
 Born           2   5.0754938963437732E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0389146227896879     
 Born           1   2.9272594097234213E-002
 Born           2   5.1535740758116780E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.7993584892673453     
 Born           1   2.8822143789621561E-002
 Born           2   5.0754938957869697E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0776183931050096     
 Born           1   2.8822143789614726E-002
 Born           2   5.0754938963103730E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.7991886489755315     
 Born           1   2.9272594097233207E-002
 Born           2   5.1535740763916340E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0387037705745561     
 Born           1   2.8822143789619167E-002
 Born           2   5.0754938963928673E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0776183931050136     
 Born           1   2.8822143789620964E-002
 Born           2   5.0754938957048658E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.92342737575545286     
 Born           1   2.8822143789615610E-002
 Born           2   5.0754938962232093E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0389146227896913     
 Born           1   2.9272594097232263E-002
 Born           2   5.1535740763545204E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   397.25565481626705     
 Born           1   1.8737788352447490E-002
 Born           2   2.7332248357342340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   376.25311781041353     
 Born           1   2.9013443127256289E-002
 Born           2   5.1450462456676357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0619502569520585     
 Born           1   2.8553833280171057E-002
 Born           2   5.0656470335950211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.94463417718756859     
 Born           1   2.8553833280171338E-002
 Born           2   5.0656470345638377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1241109040358257     
 Born           1   2.8553833280173978E-002
 Born           2   5.0656470344284121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0621606473879845     
 Born           1   2.9013443127258436E-002
 Born           2   5.1450462454351855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8396262257313463     
 Born           1   2.8553833280171848E-002
 Born           2   5.0656470344767600E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1241109040358293     
 Born           1   2.8553833280174266E-002
 Born           2   5.0656470334065834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8394485979623192     
 Born           1   2.9013443127252975E-002
 Born           2   5.1450462460287252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0619502569520602     
 Born           1   2.8553833280170724E-002
 Born           2   5.0656470338568410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1241109040358328     
 Born           1   2.8553833280177843E-002
 Born           2   5.0656470331991362E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.94463417718757592     
 Born           1   2.8553833280179089E-002
 Born           2   5.0656470336465898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0621606473879872     
 Born           1   2.9013443127249378E-002
 Born           2   5.1450462458216995E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   548.33797333523762     
 Born           1   1.8737788352447490E-002
 Born           2   2.7332248357342340E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   376.25311781041353     
 Born           1   2.9013443127256289E-002
 Born           2   5.1450462456676357E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0619502569520585     
 Born           1   2.8553833280171057E-002
 Born           2   5.0656470335950211E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.94463417718756859     
 Born           1   2.8553833280171338E-002
 Born           2   5.0656470345638377E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1241109040358257     
 Born           1   2.8553833280173978E-002
 Born           2   5.0656470344284121E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0621606473879845     
 Born           1   2.9013443127258436E-002
 Born           2   5.1450462454351855E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.8396262257313463     
 Born           1   2.8553833280171848E-002
 Born           2   5.0656470344767600E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1241109040358293     
 Born           1   2.8553833280174266E-002
 Born           2   5.0656470334065834E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.8394485979623192     
 Born           1   2.9013443127252975E-002
 Born           2   5.1450462460287252E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0619502569520602     
 Born           1   2.8553833280170724E-002
 Born           2   5.0656470338568410E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1241109040358328     
 Born           1   2.8553833280177843E-002
 Born           2   5.0656470331991362E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.94463417718757592     
 Born           1   2.8553833280179089E-002
 Born           2   5.0656470336465898E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0621606473879872     
 Born           1   2.9013443127249378E-002
 Born           2   5.1450462458216995E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   397.82518424305039     
 Born           1   1.7941159833886080E-002
 Born           2   2.5903088273687353E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   377.70233259763000     
 Born           1   2.8667277596950109E-002
 Born           2   5.1207418973790252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0835051168033434     
 Born           1   2.8200476292921293E-002
 Born           2   5.0402427720164059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96437335253134382     
 Born           1   2.8200476292933433E-002
 Born           2   5.0402427704741100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1672194136010852     
 Born           1   2.8200476292930654E-002
 Born           2   5.0402427705560519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0837142971561384     
 Born           1   2.8667277596949290E-002
 Born           2   5.1207418971536988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8775879020377189     
 Born           1   2.8200476292923264E-002
 Born           2   5.0402427718467967E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1672194136010887     
 Born           1   2.8200476292923209E-002
 Born           2   5.0402427717784099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8775843796144915     
 Born           1   2.8667277596952995E-002
 Born           2   5.1207418972434559E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0835051168033452     
 Born           1   2.8200476292920579E-002
 Born           2   5.0402427721406974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1672194136010927     
 Born           1   2.8200476292924489E-002
 Born           2   5.0402427715334792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96437335253135137     
 Born           1   2.8200476292925821E-002
 Born           2   5.0402427720868438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0837142971561422     
 Born           1   2.8667277596948447E-002
 Born           2   5.1207418974572924E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   508.87578775257424     
 Born           1   1.7941159833886080E-002
 Born           2   2.5903088273687353E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   377.70233259763000     
 Born           1   2.8667277596950109E-002
 Born           2   5.1207418973790252E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0835051168033434     
 Born           1   2.8200476292921293E-002
 Born           2   5.0402427720164059E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.96437335253134382     
 Born           1   2.8200476292933433E-002
 Born           2   5.0402427704741100E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1672194136010852     
 Born           1   2.8200476292930654E-002
 Born           2   5.0402427705560519E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0837142971561384     
 Born           1   2.8667277596949290E-002
 Born           2   5.1207418971536988E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.8775879020377189     
 Born           1   2.8200476292923264E-002
 Born           2   5.0402427718467967E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1672194136010887     
 Born           1   2.8200476292923209E-002
 Born           2   5.0402427717784099E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.8775843796144915     
 Born           1   2.8667277596952995E-002
 Born           2   5.1207418972434559E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0835051168033452     
 Born           1   2.8200476292920579E-002
 Born           2   5.0402427721406974E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1672194136010927     
 Born           1   2.8200476292924489E-002
 Born           2   5.0402427715334792E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.96437335253135137     
 Born           1   2.8200476292925821E-002
 Born           2   5.0402427720868438E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0837142971561422     
 Born           1   2.8667277596948447E-002
 Born           2   5.1207418974572924E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   396.95319505877535     
 Born           1   1.7393136900508945E-002
 Born           2   2.4944064790974994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   377.44708940227702     
 Born           1   2.8179732653923525E-002
 Born           2   5.0691187375382998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1002027885160521     
 Born           1   2.7709481923099598E-002
 Born           2   4.9879818430713698E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.97981749438774879     
 Born           1   2.7709481923107210E-002
 Born           2   4.9879818420385893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2006122838484115     
 Born           1   2.7709481923106193E-002
 Born           2   4.9879818422264985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1004094957541790     
 Born           1   2.8179732653929108E-002
 Born           2   5.0691187368036904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9084234392340114     
 Born           1   2.7709481923107699E-002
 Born           2   4.9879818427243350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2006122838484146     
 Born           1   2.7709481923100736E-002
 Born           2   4.9879818423832179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9084197746309941     
 Born           1   2.8179732653921565E-002
 Born           2   5.0691187375789207E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1002027885160548     
 Born           1   2.7709481923103126E-002
 Born           2   4.9879818424831264E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2006122838484194     
 Born           1   2.7709481923108726E-002
 Born           2   4.9879818418441132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.97981749438775689     
 Born           1   2.7709481923101364E-002
 Born           2   4.9879818427369192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1004094957541812     
 Born           1   2.8179732653920542E-002
 Born           2   5.0691187374538302E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   481.77701161162588     
 Born           1   1.7393136900508945E-002
 Born           2   2.4944064790974994E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   377.44708940227702     
 Born           1   2.8179732653923525E-002
 Born           2   5.0691187375382998E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1002027885160521     
 Born           1   2.7709481923099598E-002
 Born           2   4.9879818430713698E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.97981749438774879     
 Born           1   2.7709481923107210E-002
 Born           2   4.9879818420385893E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2006122838484115     
 Born           1   2.7709481923106193E-002
 Born           2   4.9879818422264985E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1004094957541790     
 Born           1   2.8179732653929108E-002
 Born           2   5.0691187368036904E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9084234392340114     
 Born           1   2.7709481923107699E-002
 Born           2   4.9879818427243350E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2006122838484146     
 Born           1   2.7709481923100736E-002
 Born           2   4.9879818423832179E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9084197746309941     
 Born           1   2.8179732653921565E-002
 Born           2   5.0691187375789207E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1002027885160548     
 Born           1   2.7709481923103126E-002
 Born           2   4.9879818424831264E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2006122838484194     
 Born           1   2.7709481923108726E-002
 Born           2   4.9879818418441132E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.97981749438775689     
 Born           1   2.7709481923101364E-002
 Born           2   4.9879818427369192E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1004094957541812     
 Born           1   2.8179732653920542E-002
 Born           2   5.0691187374538302E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   394.92226627355097     
 Born           1   1.7010803603817362E-002
 Born           2   2.4303065559524007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   375.43030809150258     
 Born           1   2.7498284853978087E-002
 Born           2   4.9783094884055949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1083540326347139     
 Born           1   2.7030274380923952E-002
 Born           2   4.8972680991273813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.98766391869543479     
 Born           1   2.7030274380918297E-002
 Born           2   4.8972680999880156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2169105137254244     
 Born           1   2.7030274380921988E-002
 Born           2   4.8972680999157095E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1085564815839164     
 Born           1   2.7498284853975159E-002
 Born           2   4.9783094885897737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9244935922345965     
 Born           1   2.7030274380921284E-002
 Born           2   4.8972680998216665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2169105137254266     
 Born           1   2.7030274380917787E-002
 Born           2   4.8972680991401898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9244898104872830     
 Born           1   2.7498284853977688E-002
 Born           2   4.9783094882807714E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1083540326347163     
 Born           1   2.7030274380919334E-002
 Born           2   4.8972680992848204E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2169105137254306     
 Born           1   2.7030274380919438E-002
 Born           2   4.8972680991714392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.98766391869544157     
 Born           1   2.7030274380923675E-002
 Born           2   4.8972680989634412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1085564815839182     
 Born           1   2.7498284853977931E-002
 Born           2   4.9783094875999236E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   463.56070511090189     
 Born           1   1.7010803603817362E-002
 Born           2   2.4303065559524007E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   375.43030809150258     
 Born           1   2.7498284853978087E-002
 Born           2   4.9783094884055949E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1083540326347139     
 Born           1   2.7030274380923952E-002
 Born           2   4.8972680991273813E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.98766391869543479     
 Born           1   2.7030274380918297E-002
 Born           2   4.8972680999880156E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2169105137254244     
 Born           1   2.7030274380921988E-002
 Born           2   4.8972680999157095E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1085564815839164     
 Born           1   2.7498284853975159E-002
 Born           2   4.9783094885897737E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9244935922345965     
 Born           1   2.7030274380921284E-002
 Born           2   4.8972680998216665E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2169105137254266     
 Born           1   2.7030274380917787E-002
 Born           2   4.8972680991401898E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9244898104872830     
 Born           1   2.7498284853977688E-002
 Born           2   4.9783094882807714E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1083540326347163     
 Born           1   2.7030274380919334E-002
 Born           2   4.8972680992848204E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2169105137254306     
 Born           1   2.7030274380919438E-002
 Born           2   4.8972680991714392E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.98766391869544157     
 Born           1   2.7030274380923675E-002
 Born           2   4.8972680989634412E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1085564815839182     
 Born           1   2.7498284853977931E-002
 Born           2   4.9783094875999236E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   391.22438618833365     
 Born           1   1.6733266462688225E-002
 Born           2   2.3863180448176480E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   371.10957200381512     
 Born           1   2.6593723076034699E-002
 Born           2   4.8403133141618821E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1047266009270245     
 Born           1   2.6135199400245189E-002
 Born           2   4.7603220867469331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.98500792992834951     
 Born           1   2.6135199400249050E-002
 Born           2   4.7603220863893511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2096492627479587     
 Born           1   2.6135199400246664E-002
 Born           2   4.7603220855403198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1049226623906212     
 Born           1   2.6593723076034706E-002
 Born           2   4.8403133137836988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9201049230464413     
 Born           1   2.6135199400253144E-002
 Born           2   4.7603220862742949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2096492627479596     
 Born           1   2.6135199400247985E-002
 Born           2   4.7603220866126987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9201010640220748     
 Born           1   2.6593723076035129E-002
 Born           2   4.8403133139898273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1047266009270267     
 Born           1   2.6135199400249422E-002
 Born           2   4.7603220864303976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2096492627479631     
 Born           1   2.6135199400254102E-002
 Born           2   4.7603220856493932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.98500792992835651     
 Born           1   2.6135199400250352E-002
 Born           2   4.7603220856364397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1049226623906219     
 Born           1   2.6593723076035736E-002
 Born           2   4.8403133128169896E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   451.16438006408544     
 Born           1   1.6733266462688225E-002
 Born           2   2.3863180448176480E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   371.10957200381512     
 Born           1   2.6593723076034699E-002
 Born           2   4.8403133141618821E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1047266009270245     
 Born           1   2.6135199400245189E-002
 Born           2   4.7603220867469331E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.98500792992834951     
 Born           1   2.6135199400249050E-002
 Born           2   4.7603220863893511E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2096492627479587     
 Born           1   2.6135199400246664E-002
 Born           2   4.7603220855403198E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1049226623906212     
 Born           1   2.6593723076034706E-002
 Born           2   4.8403133137836988E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9201049230464413     
 Born           1   2.6135199400253144E-002
 Born           2   4.7603220862742949E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2096492627479596     
 Born           1   2.6135199400247985E-002
 Born           2   4.7603220866126987E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9201010640220748     
 Born           1   2.6593723076035129E-002
 Born           2   4.8403133139898273E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1047266009270267     
 Born           1   2.6135199400249422E-002
 Born           2   4.7603220864303976E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2096492627479631     
 Born           1   2.6135199400254102E-002
 Born           2   4.7603220856493932E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.98500792992835651     
 Born           1   2.6135199400250352E-002
 Born           2   4.7603220856364397E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1049226623906219     
 Born           1   2.6593723076035736E-002
 Born           2   4.8403133128169896E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   385.09023373071756     
 Born           1   1.6521817509165961E-002
 Born           2   2.3547599351771403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   364.06891658111692     
 Born           1   2.5482613317823834E-002
 Born           2   4.6557862758313049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0878781439697864     
 Born           1   2.5041272107579962E-002
 Born           2   4.5778717885815546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.97053418660582247     
 Born           1   2.5041272107589049E-002
 Born           2   4.5778717892608879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1759438740506849     
 Born           1   2.5041272107586509E-002
 Born           2   4.5778717892298939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0880657307280459     
 Born           1   2.5482613317821118E-002
 Born           2   4.6557862759404976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8926515832743562     
 Born           1   2.5041272107587262E-002
 Born           2   4.5778717894453825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1759438740506867     
 Born           1   2.5041272107584736E-002
 Born           2   4.5778717902045009E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8926476965979280     
 Born           1   2.5482613317820573E-002
 Born           2   4.6557862762122359E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0878781439697880     
 Born           1   2.5041272107583407E-002
 Born           2   4.5778717902061150E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1759438740506893     
 Born           1   2.5041272107585558E-002
 Born           2   4.5778717897039105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.97053418660582869     
 Born           1   2.5041272107580281E-002
 Born           2   4.5778717902302527E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0880657307280472     
 Born           1   2.5482613317822256E-002
 Born           2   4.6557862757912504E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   442.39457419100387     
 Born           1   1.6521817509165961E-002
 Born           2   2.3547599351771403E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   364.06891658111692     
 Born           1   2.5482613317823834E-002
 Born           2   4.6557862758313049E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0878781439697864     
 Born           1   2.5041272107579962E-002
 Born           2   4.5778717885815546E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.97053418660582247     
 Born           1   2.5041272107589049E-002
 Born           2   4.5778717892608879E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1759438740506849     
 Born           1   2.5041272107586509E-002
 Born           2   4.5778717892298939E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0880657307280459     
 Born           1   2.5482613317821118E-002
 Born           2   4.6557862759404976E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.8926515832743562     
 Born           1   2.5041272107587262E-002
 Born           2   4.5778717894453825E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1759438740506867     
 Born           1   2.5041272107584736E-002
 Born           2   4.5778717902045009E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.8926476965979280     
 Born           1   2.5482613317820573E-002
 Born           2   4.6557862762122359E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0878781439697880     
 Born           1   2.5041272107583407E-002
 Born           2   4.5778717902061150E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1759438740506893     
 Born           1   2.5041272107585558E-002
 Born           2   4.5778717897039105E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.97053418660582869     
 Born           1   2.5041272107580281E-002
 Born           2   4.5778717902302527E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0880657307280472     
 Born           1   2.5482613317822256E-002
 Born           2   4.6557862757912504E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   376.06352005763154     
 Born           1   1.6353936199015002E-002
 Born           2   2.3310261484629250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   354.47836466868813     
 Born           1   2.4234904180459871E-002
 Born           2   4.4363117688100166E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0590941474221189     
 Born           1   2.3817323637524566E-002
 Born           2   4.3613593420052495E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.94536013379641259     
 Born           1   2.3817323637524868E-002
 Born           2   4.3613593422734404E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1183658420969018     
 Born           1   2.3817323637520208E-002
 Born           2   4.3613593422844092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0592716953959531     
 Born           1   2.4234904180460277E-002
 Born           2   4.4363117692006438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8442692920056558     
 Born           1   2.3817323637521939E-002
 Born           2   4.3613593424968118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1183658420969036     
 Born           1   2.3817323637522869E-002
 Born           2   4.3613593421241268E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8442654275904886     
 Born           1   2.4234904180461238E-002
 Born           2   4.4363117690893891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0590941474221205     
 Born           1   2.3817323637524621E-002
 Born           2   4.3613593419460663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1183658420969071     
 Born           1   2.3817323637524840E-002
 Born           2   4.3613593422817481E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.94536013379641937     
 Born           1   2.3817323637521703E-002
 Born           2   4.3613593420657744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0592716953959549     
 Born           1   2.4234904180457449E-002
 Born           2   4.4363117694204624E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   435.91621860939034     
 Born           1   1.6353936199015002E-002
 Born           2   2.3310261484629250E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   354.47836466868813     
 Born           1   2.4234904180459871E-002
 Born           2   4.4363117688100166E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0590941474221189     
 Born           1   2.3817323637524566E-002
 Born           2   4.3613593420052495E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.94536013379641259     
 Born           1   2.3817323637524868E-002
 Born           2   4.3613593422734404E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1183658420969018     
 Born           1   2.3817323637520208E-002
 Born           2   4.3613593422844092E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0592716953959531     
 Born           1   2.4234904180460277E-002
 Born           2   4.4363117692006438E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.8442692920056558     
 Born           1   2.3817323637521939E-002
 Born           2   4.3613593424968118E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1183658420969036     
 Born           1   2.3817323637522869E-002
 Born           2   4.3613593421241268E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.8442654275904886     
 Born           1   2.4234904180461238E-002
 Born           2   4.4363117690893891E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0590941474221205     
 Born           1   2.3817323637524621E-002
 Born           2   4.3613593419460663E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1183658420969071     
 Born           1   2.3817323637524840E-002
 Born           2   4.3613593422817481E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.94536013379641937     
 Born           1   2.3817323637521703E-002
 Born           2   4.3613593420657744E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0592716953959549     
 Born           1   2.4234904180457449E-002
 Born           2   4.4363117694204624E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   364.39451091355693     
 Born           1   1.6217372777919823E-002
 Born           2   2.3125212722451490E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   343.17910267741217     
 Born           1   2.2956935320003063E-002
 Born           2   4.2018700895046249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0222013736635027     
 Born           1   2.2567179458298614E-002
 Born           2   4.1304346421459420E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.91287759903974819     
 Born           1   2.2567179458288539E-002
 Born           2   4.1304346426532551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0445695827706025     
 Born           1   2.2567179458289916E-002
 Born           2   4.1304346425815649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0223682098952165     
 Born           1   2.2956935320005641E-002
 Born           2   4.2018700893324841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7815380928418529     
 Born           1   2.2567179458295145E-002
 Born           2   4.1304346426994434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0445695827706047     
 Born           1   2.2567179458295974E-002
 Born           2   4.1304346426690465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7815342907687588     
 Born           1   2.2956935320004337E-002
 Born           2   4.2018700892927576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0222013736635045     
 Born           1   2.2567179458296345E-002
 Born           2   4.1304346419958518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0445695827706083     
 Born           1   2.2567179458290360E-002
 Born           2   4.1304346435901548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.91287759903975285     
 Born           1   2.2567179458293264E-002
 Born           2   4.1304346429471172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0223682098952172     
 Born           1   2.2956935320005374E-002
 Born           2   4.2018700893885041E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   430.94841954740036     
 Born           1   1.6217372777919823E-002
 Born           2   2.3125212722451490E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   343.17910267741217     
 Born           1   2.2956935320003063E-002
 Born           2   4.2018700895046249E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0222013736635027     
 Born           1   2.2567179458298614E-002
 Born           2   4.1304346421459420E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.91287759903974819     
 Born           1   2.2567179458288539E-002
 Born           2   4.1304346426532551E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0445695827706025     
 Born           1   2.2567179458289916E-002
 Born           2   4.1304346425815649E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0223682098952165     
 Born           1   2.2956935320005641E-002
 Born           2   4.2018700893324841E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.7815380928418529     
 Born           1   2.2567179458295145E-002
 Born           2   4.1304346426994434E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0445695827706047     
 Born           1   2.2567179458295974E-002
 Born           2   4.1304346426690465E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.7815342907687588     
 Born           1   2.2956935320004337E-002
 Born           2   4.2018700892927576E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0222013736635045     
 Born           1   2.2567179458296345E-002
 Born           2   4.1304346419958518E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0445695827706083     
 Born           1   2.2567179458290360E-002
 Born           2   4.1304346435901548E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.91287759903975285     
 Born           1   2.2567179458293264E-002
 Born           2   4.1304346429471172E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0223682098952172     
 Born           1   2.2956935320005374E-002
 Born           2   4.2018700893885041E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   351.05127458396220     
 Born           1   1.6105910148817956E-002
 Born           2   2.2978597001508175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   331.41134607069193     
 Born           1   2.1758999340206132E-002
 Born           2   3.9748100696715248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.98232788490417489     
 Born           1   2.1397951082810160E-002
 Born           2   3.9070277878302329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.87765124761661617     
 Born           1   2.1397951082804449E-002
 Born           2   3.9070277880482253E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9648122174205696     
 Born           1   2.1397951082804529E-002
 Born           2   3.9070277880498651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.98248433336207852     
 Born           1   2.1758999340206031E-002
 Born           2   3.9748100696170985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7133415708545281     
 Born           1   2.1397951082806850E-002
 Born           2   3.9070277879806049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9648122174205713     
 Born           1   2.1397951082806174E-002
 Born           2   3.9070277880666946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7133378548587326     
 Born           1   2.1758999340205417E-002
 Born           2   3.9748100699927705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.98232788490417633     
 Born           1   2.1397951082810968E-002
 Born           2   3.9070277879460379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9648122174205735     
 Born           1   2.1397951082806291E-002
 Born           2   3.9070277878515246E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.87765124761662017     
 Born           1   2.1397951082804793E-002
 Born           2   3.9070277882831285E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.98248433336207763     
 Born           1   2.1758999340200414E-002
 Born           2   3.9748100704200112E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   427.05907324162513     
 Born           1   1.6105910148817956E-002
 Born           2   2.2978597001508175E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   331.41134607069193     
 Born           1   2.1758999340206132E-002
 Born           2   3.9748100696715248E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.98232788490417489     
 Born           1   2.1397951082810160E-002
 Born           2   3.9070277878302329E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.87765124761661617     
 Born           1   2.1397951082804449E-002
 Born           2   3.9070277880482253E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.9648122174205696     
 Born           1   2.1397951082804529E-002
 Born           2   3.9070277880498651E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.98248433336207852     
 Born           1   2.1758999340206031E-002
 Born           2   3.9748100696170985E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.7133415708545281     
 Born           1   2.1397951082806850E-002
 Born           2   3.9070277879806049E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.9648122174205713     
 Born           1   2.1397951082806174E-002
 Born           2   3.9070277880666946E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.7133378548587326     
 Born           1   2.1758999340205417E-002
 Born           2   3.9748100699927705E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.98232788490417633     
 Born           1   2.1397951082810968E-002
 Born           2   3.9070277879460379E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.9648122174205735     
 Born           1   2.1397951082806291E-002
 Born           2   3.9070277878515246E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.87765124761662017     
 Born           1   2.1397951082804793E-002
 Born           2   3.9070277882831285E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.98248433336207763     
 Born           1   2.1758999340200414E-002
 Born           2   3.9748100704200112E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   337.38504273711652     
 Born           1   1.6016684559531296E-002
 Born           2   2.2863460721524311E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   320.42990826802367     
 Born           1   2.0727863317899227E-002
 Born           2   3.7741566736299325E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.94444632605993906     
 Born           1   2.0393384792763258E-002
 Born           2   3.7097681679865957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.84411829627769253     
 Born           1   2.0393384792759976E-002
 Born           2   3.7097681691871457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8890398926985723     
 Born           1   2.0393384792758290E-002
 Born           2   3.7097681691919087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.94459356753139689     
 Born           1   2.0727863317899317E-002
 Born           2   3.7741566736200385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6483309077847959     
 Born           1   2.0393384792759144E-002
 Born           2   3.7097681690368129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8890398926985728     
 Born           1   2.0393384792761326E-002
 Born           2   3.7097681680026846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6483272839876855     
 Born           1   2.0727863317900309E-002
 Born           2   3.7741566736349836E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.94444632605994061     
 Born           1   2.0393384792761555E-002
 Born           2   3.7097681680805622E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8890398926985750     
 Born           1   2.0393384792756819E-002
 Born           2   3.7097681687482728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.84411829627769652     
 Born           1   2.0393384792750519E-002
 Born           2   3.7097681699183282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.94459356753139634     
 Born           1   2.0727863317893603E-002
 Born           2   3.7741566738624912E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   424.02533711372030     
 Born           1   1.6016684559531296E-002
 Born           2   2.2863460721524311E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   320.42990826802367     
 Born           1   2.0727863317899227E-002
 Born           2   3.7741566736299325E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.94444632605993906     
 Born           1   2.0393384792763258E-002
 Born           2   3.7097681679865957E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.84411829627769253     
 Born           1   2.0393384792759976E-002
 Born           2   3.7097681691871457E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.8890398926985723     
 Born           1   2.0393384792758290E-002
 Born           2   3.7097681691919087E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.94459356753139689     
 Born           1   2.0727863317899317E-002
 Born           2   3.7741566736200385E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.6483309077847959     
 Born           1   2.0393384792759144E-002
 Born           2   3.7097681690368129E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.8890398926985728     
 Born           1   2.0393384792761326E-002
 Born           2   3.7097681680026846E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.6483272839876855     
 Born           1   2.0727863317900309E-002
 Born           2   3.7741566736349836E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.94444632605994061     
 Born           1   2.0393384792761555E-002
 Born           2   3.7097681680805622E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.8890398926985750     
 Born           1   2.0393384792756819E-002
 Born           2   3.7097681687482728E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.84411829627769652     
 Born           1   2.0393384792750519E-002
 Born           2   3.7097681699183282E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.94459356753139634     
 Born           1   2.0727863317893603E-002
 Born           2   3.7741566738624912E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   324.71163635650032     
 Born           1   1.5948590477155241E-002
 Born           2   2.2776608013906831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   311.24196931923626     
 Born           1   1.9916658472127698E-002
 Born           2   3.6129430809381752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.91245938911039592     
 Born           1   1.9604267647720167E-002
 Born           2   3.5513832223161909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.81576837684629555     
 Born           1   1.9604267647720573E-002
 Born           2   3.5513832227285096E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8250585930053611     
 Born           1   1.9604267647720514E-002
 Born           2   3.5513832229944345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.91259920482391121     
 Born           1   1.9916658472127563E-002
 Born           2   3.6129430811997749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5933199527242057     
 Born           1   1.9604267647721125E-002
 Born           2   3.5513832227585914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8250585930053622     
 Born           1   1.9604267647720199E-002
 Born           2   3.5513832223116115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5933164122727448     
 Born           1   1.9916658472128781E-002
 Born           2   3.6129430810831554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.91245938911039703     
 Born           1   1.9604267647719723E-002
 Born           2   3.5513832223535301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8250585930053667     
 Born           1   1.9604267647721808E-002
 Born           2   3.5513832230221068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.81576837684630066     
 Born           1   1.9604267647722509E-002
 Born           2   3.5513832220326463E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.91259920482391199     
 Born           1   1.9916658472127861E-002
 Born           2   3.6129430806572815E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   421.74351490253991     
 Born           1   1.5948590477155241E-002
 Born           2   2.2776608013906831E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   311.24196931923626     
 Born           1   1.9916658472127698E-002
 Born           2   3.6129430809381752E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.91245938911039592     
 Born           1   1.9604267647720167E-002
 Born           2   3.5513832223161909E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.81576837684629555     
 Born           1   1.9604267647720573E-002
 Born           2   3.5513832227285096E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.8250585930053611     
 Born           1   1.9604267647720514E-002
 Born           2   3.5513832229944345E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.91259920482391121     
 Born           1   1.9916658472127563E-002
 Born           2   3.6129430811997749E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.5933199527242057     
 Born           1   1.9604267647721125E-002
 Born           2   3.5513832227585914E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.8250585930053622     
 Born           1   1.9604267647720199E-002
 Born           2   3.5513832223116115E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.5933164122727448     
 Born           1   1.9916658472128781E-002
 Born           2   3.6129430810831554E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.91245938911039703     
 Born           1   1.9604267647719723E-002
 Born           2   3.5513832223535301E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.8250585930053667     
 Born           1   1.9604267647721808E-002
 Born           2   3.5513832230221068E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.81576837684630066     
 Born           1   1.9604267647722509E-002
 Born           2   3.5513832220326463E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.91259920482391199     
 Born           1   1.9916658472127861E-002
 Born           2   3.6129430806572815E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   314.04432289606240     
 Born           1   1.5901361262672158E-002
 Born           2   2.2716766552537684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   304.52922201402271     
 Born           1   1.9349905809335228E-002
 Born           2   3.4985048946810734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.88897661840463249     
 Born           1   1.9053575169065029E-002
 Born           2   3.4390061844511481E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.79493964382963767     
 Born           1   1.9053575169061615E-002
 Born           2   3.4390061851310844E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7780877602265781     
 Born           1   1.9053575169060501E-002
 Born           2   3.4390061851689407E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.88911114277602610     
 Born           1   1.9349905809333663E-002
 Born           2   3.4985048950066458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5528809442673368     
 Born           1   1.9053575169068009E-002
 Born           2   3.4390061846242748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7780877602265701     
 Born           1   1.9053575169065792E-002
 Born           2   3.4390061845326258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5528774675284740     
 Born           1   1.9349905809329739E-002
 Born           2   3.4985048951091639E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.88897661840463393     
 Born           1   1.9053575169065508E-002
 Born           2   3.4390061843032737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7780877602265719     
 Born           1   1.9053575169067281E-002
 Born           2   3.4390061846455015E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.79493964382963767     
 Born           1   1.9053575169065546E-002
 Born           2   3.4390061843040130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.88911114277602266     
 Born           1   1.9349905809330808E-002
 Born           2   3.4985048953901037E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   420.17259502562473     
 Born           1   1.5901361262672158E-002
 Born           2   2.2716766552537684E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   304.52922201402271     
 Born           1   1.9349905809335228E-002
 Born           2   3.4985048946810734E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.88897661840463249     
 Born           1   1.9053575169065029E-002
 Born           2   3.4390061844511481E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.79493964382963767     
 Born           1   1.9053575169061615E-002
 Born           2   3.4390061851310844E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.7780877602265781     
 Born           1   1.9053575169060501E-002
 Born           2   3.4390061851689407E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.88911114277602610     
 Born           1   1.9349905809333663E-002
 Born           2   3.4985048950066458E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.5528809442673368     
 Born           1   1.9053575169068009E-002
 Born           2   3.4390061846242748E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.7780877602265701     
 Born           1   1.9053575169065792E-002
 Born           2   3.4390061845326258E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.5528774675284740     
 Born           1   1.9349905809329739E-002
 Born           2   3.4985048951091639E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.88897661840463393     
 Born           1   1.9053575169065508E-002
 Born           2   3.4390061843032737E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.7780877602265719     
 Born           1   1.9053575169067281E-002
 Born           2   3.4390061846455015E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.79493964382963767     
 Born           1   1.9053575169065546E-002
 Born           2   3.4390061843040130E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.88911114277602266     
 Born           1   1.9349905809330808E-002
 Born           2   3.4985048953901037E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   306.02817766245727     
 Born           1   1.5875045661393281E-002
 Born           2   2.2683538069547454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   300.68806549081336     
 Born           1   1.9034718397025117E-002
 Born           2   3.4341955525921064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.87550666938203658     
 Born           1   1.8747548478837358E-002
 Born           2   3.3758744355567023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.78298678338118788     
 Born           1   1.8747548478835117E-002
 Born           2   3.3758744356487957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7511448799491942     
 Born           1   1.8747548478835807E-002
 Born           2   3.3758744356944901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.87563821153525756     
 Born           1   1.9034718397026498E-002
 Born           2   3.4341955525717973E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5296670600051081     
 Born           1   1.8747548478831460E-002
 Born           2   3.3758744356988066E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7511448799491960     
 Born           1   1.8747548478837132E-002
 Born           2   3.3758744356872863E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5296636206472940     
 Born           1   1.9034718397025585E-002
 Born           2   3.4341955527490569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.87550666938203781     
 Born           1   1.8747548478834926E-002
 Born           2   3.3758744358909055E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7511448799491980     
 Born           1   1.8747548478837694E-002
 Born           2   3.3758744356984007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.78298678338119154     
 Born           1   1.8747548478844901E-002
 Born           2   3.3758744358017292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.87563821153525756     
 Born           1   1.9034718397028083E-002
 Born           2   3.4341955527665145E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   419.30027441174724     
 Born           1   1.5875045661393281E-002
 Born           2   2.2683538069547454E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   300.68806549081336     
 Born           1   1.9034718397025117E-002
 Born           2   3.4341955525921064E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.87550666938203658     
 Born           1   1.8747548478837358E-002
 Born           2   3.3758744355567023E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.78298678338118788     
 Born           1   1.8747548478835117E-002
 Born           2   3.3758744356487957E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.7511448799491942     
 Born           1   1.8747548478835807E-002
 Born           2   3.3758744356944901E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.87563821153525756     
 Born           1   1.9034718397026498E-002
 Born           2   3.4341955525717973E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.5296670600051081     
 Born           1   1.8747548478831460E-002
 Born           2   3.3758744356988066E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.7511448799491960     
 Born           1   1.8747548478837132E-002
 Born           2   3.3758744356872863E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.5296636206472940     
 Born           1   1.9034718397025585E-002
 Born           2   3.4341955527490569E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.87550666938203781     
 Born           1   1.8747548478834926E-002
 Born           2   3.3758744358909055E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.7511448799491980     
 Born           1   1.8747548478837694E-002
 Born           2   3.3758744356984007E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.78298678338119154     
 Born           1   1.8747548478844901E-002
 Born           2   3.3758744358017292E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.87563821153525756     
 Born           1   1.9034718397028083E-002
 Born           2   3.4341955527665145E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   305.88877741455792     
 Born           1   1.5776837534551891E-002
 Born           2   2.2560068364106782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   285.87905532953488     
 Born           1   1.7877389173403296E-002
 Born           2   3.1936926808782268E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.82341319865505147     
 Born           1   1.7625325452107328E-002
 Born           2   3.1399011140626950E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.73672928691103301     
 Born           1   1.7625325452108223E-002
 Born           2   3.1399011141316638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6469467174583665     
 Born           1   1.7625325452106915E-002
 Born           2   3.1399011140973637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.82353351982377454     
 Born           1   1.7877389173405128E-002
 Born           2   3.1936926807499711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4397858553779537     
 Born           1   1.7625325452106742E-002
 Born           2   3.1399011143897690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6469467174583645     
 Born           1   1.7625325452106651E-002
 Born           2   3.1399011142037165E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4397825655114138     
 Born           1   1.7877389173405686E-002
 Born           2   3.1936926805700484E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.82341319865505302     
 Born           1   1.7625325452108091E-002
 Born           2   3.1399011141099235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6469467174583630     
 Born           1   1.7625325452108737E-002
 Born           2   3.1399011142241056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.73672928691103290     
 Born           1   1.7625325452098755E-002
 Born           2   3.1399011142968847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.82353351982377088     
 Born           1   1.7877389173402931E-002
 Born           2   3.1936926807670947E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   416.05576886687339     
 Born           1   1.5776837534551891E-002
 Born           2   2.2560068364106782E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   285.87905532953488     
 Born           1   1.7877389173403296E-002
 Born           2   3.1936926808782268E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.82341319865505147     
 Born           1   1.7625325452107328E-002
 Born           2   3.1399011140626950E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.73672928691103301     
 Born           1   1.7625325452108223E-002
 Born           2   3.1399011141316638E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.6469467174583665     
 Born           1   1.7625325452106915E-002
 Born           2   3.1399011140973637E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.82353351982377454     
 Born           1   1.7877389173405128E-002
 Born           2   3.1936926807499711E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.4397858553779537     
 Born           1   1.7625325452106742E-002
 Born           2   3.1399011143897690E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.6469467174583645     
 Born           1   1.7625325452106651E-002
 Born           2   3.1399011142037165E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.4397825655114138     
 Born           1   1.7877389173405686E-002
 Born           2   3.1936926805700484E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.82341319865505302     
 Born           1   1.7625325452108091E-002
 Born           2   3.1399011141099235E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.6469467174583630     
 Born           1   1.7625325452108737E-002
 Born           2   3.1399011142241056E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.73672928691103290     
 Born           1   1.7625325452098755E-002
 Born           2   3.1399011142968847E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.82353351982377088     
 Born           1   1.7877389173402931E-002
 Born           2   3.1936926807670947E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   298.93096726062294     
 Born           1   1.5460973356919016E-002
 Born           2   2.2164810588244598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   237.37503827235733     
 Born           1   1.4674974414964239E-002
 Born           2   2.4823680016616001E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.65194174088778922     
 Born           1   1.4534171098244281E-002
 Born           2   2.4433279501574149E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.58420055199869314     
 Born           1   1.4534171098245379E-002
 Born           2   2.4433279500936557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3039695554085775     
 Born           1   1.4534171098246000E-002
 Born           2   2.4433279500784745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.65202781571514101     
 Born           1   1.4674974414964390E-002
 Born           2   2.4823680016427661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1430378087547690     
 Born           1   1.4534171098245187E-002
 Born           2   2.4433279501776654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3039695554085788     
 Born           1   1.4534171098244016E-002
 Born           2   2.4433279502732074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1430350532319238     
 Born           1   1.4674974414964402E-002
 Born           2   2.4823680016615869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.65194174088779011     
 Born           1   1.4534171098244068E-002
 Born           2   2.4433279501564405E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3039695554085806     
 Born           1   1.4534171098243545E-002
 Born           2   2.4433279501602165E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.58420055199869569     
 Born           1   1.4534171098245946E-002
 Born           2   2.4433279500865684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.65202781571514057     
 Born           1   1.4674974414961536E-002
 Born           2   2.4823680018606769E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   405.59574160704506     
 Born           1   1.5460973356919016E-002
 Born           2   2.2164810588244598E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   237.37503827235733     
 Born           1   1.4674974414964239E-002
 Born           2   2.4823680016616001E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.65194174088778922     
 Born           1   1.4534171098244281E-002
 Born           2   2.4433279501574149E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.58420055199869314     
 Born           1   1.4534171098245379E-002
 Born           2   2.4433279500936557E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.3039695554085775     
 Born           1   1.4534171098246000E-002
 Born           2   2.4433279500784745E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.65202781571514101     
 Born           1   1.4674974414964390E-002
 Born           2   2.4823680016427661E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.1430378087547690     
 Born           1   1.4534171098245187E-002
 Born           2   2.4433279501776654E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.3039695554085788     
 Born           1   1.4534171098244016E-002
 Born           2   2.4433279502732074E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.1430350532319238     
 Born           1   1.4674974414964402E-002
 Born           2   2.4823680016615869E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.65194174088779011     
 Born           1   1.4534171098244068E-002
 Born           2   2.4433279501564405E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.3039695554085806     
 Born           1   1.4534171098243545E-002
 Born           2   2.4433279501602165E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.58420055199869569     
 Born           1   1.4534171098245946E-002
 Born           2   2.4433279500865684E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.65202781571514057     
 Born           1   1.4674974414961536E-002
 Born           2   2.4823680018606769E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   243.95367706384758     
 Born           1   1.5146035217362214E-002
 Born           2   2.1767844645738981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   194.75034907770001     
 Born           1   1.2605531593071522E-002
 Born           2   1.9626051011294348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.50117691914072271     
 Born           1   1.2551268921863000E-002
 Born           2   1.9362904600085385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.44981694053231813     
 Born           1   1.2551268921859220E-002
 Born           2   1.9362904603730311E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0024126054341345     
 Born           1   1.2551268921860360E-002
 Born           2   1.9362904602522374E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.50123568769145532     
 Born           1   1.2605531593071179E-002
 Born           2   1.9626051010817188E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.88120115826181533     
 Born           1   1.2551268921859482E-002
 Born           2   1.9362904604224215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0024126054341354     
 Born           1   1.2551268921864896E-002
 Born           2   1.9362904599151975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.88119891627088653     
 Born           1   1.2605531593072948E-002
 Born           2   1.9626051011615421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.50117691914072349     
 Born           1   1.2551268921864468E-002
 Born           2   1.9362904599132538E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0024126054341365     
 Born           1   1.2551268921856257E-002
 Born           2   1.9362904603123984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.44981694053232074     
 Born           1   1.2551268921861152E-002
 Born           2   1.9362904598290845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.50123568769145532     
 Born           1   1.2605531593074589E-002
 Born           2   1.9626051011582204E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   394.99475470572651     
 Born           1   1.5146035217362214E-002
 Born           2   2.1767844645738981E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   194.75034907770001     
 Born           1   1.2605531593071522E-002
 Born           2   1.9626051011294348E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.50117691914072271     
 Born           1   1.2551268921863000E-002
 Born           2   1.9362904600085385E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.44981694053231813     
 Born           1   1.2551268921859220E-002
 Born           2   1.9362904603730311E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.0024126054341345     
 Born           1   1.2551268921860360E-002
 Born           2   1.9362904602522374E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.50123568769145532     
 Born           1   1.2605531593071179E-002
 Born           2   1.9626051010817188E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.88120115826181533     
 Born           1   1.2551268921859482E-002
 Born           2   1.9362904604224215E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.0024126054341354     
 Born           1   1.2551268921864896E-002
 Born           2   1.9362904599151975E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.88119891627088653     
 Born           1   1.2605531593072948E-002
 Born           2   1.9626051011615421E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.50117691914072349     
 Born           1   1.2551268921864468E-002
 Born           2   1.9362904599132538E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.0024126054341365     
 Born           1   1.2551268921856257E-002
 Born           2   1.9362904603123984E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.44981694053232074     
 Born           1   1.2551268921861152E-002
 Born           2   1.9362904598290845E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.50123568769145532     
 Born           1   1.2605531593074589E-002
 Born           2   1.9626051011582204E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   192.23750208008926     
 Born           1   1.5034882312379122E-002
 Born           2   2.1607577322729043E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   196.70011121081288     
 Born           1   1.1879598586779798E-002
 Born           2   1.8099824863778848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.48047246226941420     
 Born           1   1.1849013202849468E-002
 Born           2   1.7864542083378464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.43165581974358186     
 Born           1   1.1849013202852046E-002
 Born           2   1.7864542078235215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96099645383355758     
 Born           1   1.1849013202852641E-002
 Born           2   1.7864542079532240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.48052399293296316     
 Born           1   1.1879598586778973E-002
 Born           2   1.8099824866756429E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.84635499585009366     
 Born           1   1.1849013202849609E-002
 Born           2   1.7864542085874941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96099645383355536     
 Born           1   1.1849013202848511E-002
 Born           2   1.7864542082293692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.84635276691148409     
 Born           1   1.1879598586781365E-002
 Born           2   1.8099824865321877E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.48047246226941498     
 Born           1   1.1849013202848873E-002
 Born           2   1.7864542082856109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96099645383355659     
 Born           1   1.1849013202849097E-002
 Born           2   1.7864542082221864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.43165581974358319     
 Born           1   1.1849013202847321E-002
 Born           2   1.7864542083267787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.48052399293296205     
 Born           1   1.1879598586782059E-002
 Born           2   1.8099824864345174E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   390.95370686856398     
 Born           1   1.5034882312379122E-002
 Born           2   2.1607577322729043E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   196.70011121081288     
 Born           1   1.1879598586779798E-002
 Born           2   1.8099824863778848E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.48047246226941420     
 Born           1   1.1849013202849468E-002
 Born           2   1.7864542083378464E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.43165581974358186     
 Born           1   1.1849013202852046E-002
 Born           2   1.7864542078235215E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.96099645383355758     
 Born           1   1.1849013202852641E-002
 Born           2   1.7864542079532240E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.48052399293296316     
 Born           1   1.1879598586778973E-002
 Born           2   1.8099824866756429E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.84635499585009366     
 Born           1   1.1849013202849609E-002
 Born           2   1.7864542085874941E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.96099645383355536     
 Born           1   1.1849013202848511E-002
 Born           2   1.7864542082293692E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.84635276691148409     
 Born           1   1.1879598586781365E-002
 Born           2   1.8099824865321877E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.48047246226941498     
 Born           1   1.1849013202848873E-002
 Born           2   1.7864542082856109E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.96099645383355659     
 Born           1   1.1849013202849097E-002
 Born           2   1.7864542082221864E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.43165581974358319     
 Born           1   1.1849013202847321E-002
 Born           2   1.7864542083267787E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.48052399293296205     
 Born           1   1.1879598586782059E-002
 Born           2   1.8099824864345174E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   191.16412133044363     
 Born           1   1.4960629346843880E-002
 Born           2   2.1477125129427508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   218.93472597950469     
 Born           1   1.0939443919941302E-002
 Born           2   1.6596178655383156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.50065472836245284     
 Born           1   1.0928530869999361E-002
 Born           2   1.6368012759830024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.45032988041447697     
 Born           1   1.0928530869980912E-002
 Born           2   1.6368012764031084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0013565968805778     
 Born           1   1.0928530869983426E-002
 Born           2   1.6368012764206145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.50070186968168762     
 Born           1   1.0939443919941781E-002
 Born           2   1.6596178656750616E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.88397065267174080     
 Born           1   1.0928530869994027E-002
 Born           2   1.6368012761775973E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0013565968805731     
 Born           1   1.0928530869983105E-002
 Born           2   1.6368012761130504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.88396822352420723     
 Born           1   1.0939443919943184E-002
 Born           2   1.6596178653701569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.50065472836245095     
 Born           1   1.0928530869982330E-002
 Born           2   1.6368012760093193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0013565968805709     
 Born           1   1.0928530869986052E-002
 Born           2   1.6368012761142810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.45032988041447342     
 Born           1   1.0928530869984434E-002
 Born           2   1.6368012764982051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.50070186968168129     
 Born           1   1.0939443919938745E-002
 Born           2   1.6596178651599561E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   387.97141189990475     
 Born           1   1.4960629346843880E-002
 Born           2   2.1477125129427508E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   218.93472597950469     
 Born           1   1.0939443919941302E-002
 Born           2   1.6596178655383156E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.50065472836245284     
 Born           1   1.0928530869999361E-002
 Born           2   1.6368012759830024E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.45032988041447697     
 Born           1   1.0928530869980912E-002
 Born           2   1.6368012764031084E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.0013565968805778     
 Born           1   1.0928530869983426E-002
 Born           2   1.6368012764206145E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.50070186968168762     
 Born           1   1.0939443919941781E-002
 Born           2   1.6596178656750616E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.88397065267174080     
 Born           1   1.0928530869994027E-002
 Born           2   1.6368012761775973E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.0013565968805731     
 Born           1   1.0928530869983105E-002
 Born           2   1.6368012761130504E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.88396822352420723     
 Born           1   1.0939443919943184E-002
 Born           2   1.6596178653701569E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.50065472836245095     
 Born           1   1.0928530869982330E-002
 Born           2   1.6368012760093193E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.0013565968805709     
 Born           1   1.0928530869986052E-002
 Born           2   1.6368012761142810E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.45032988041447342     
 Born           1   1.0928530869984434E-002
 Born           2   1.6368012764982051E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.50070186968168129     
 Born           1   1.0939443919938745E-002
 Born           2   1.6596178651599561E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   214.05033720086277     
 Born           1   1.4893780653140808E-002
 Born           2   2.1359582519633865E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   242.50443337055734     
 Born           1   9.9070242242193102E-003
 Born           2   1.4734097523760284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.52255507264963008     
 Born           1   9.8619498586817438E-003
 Born           2   1.4512767763120445E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.47056368066678722     
 Born           1   9.8619498586803300E-003
 Born           2   1.4512767763228194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0451528717713645     
 Born           1   9.8619498586827101E-003
 Born           2   1.4512767761652286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.52259780003497414     
 Born           1   9.9070242242212132E-003
 Born           2   1.4734097525668607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.92467311084350190     
 Born           1   9.8619498586802277E-003
 Born           2   1.4512767762294683E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0451528717713638     
 Born           1   9.8619498586864640E-003
 Born           2   1.4512767763844667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.92467047058586438     
 Born           1   9.9070242242205783E-003
 Born           2   1.4734097523540980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.52255507264963097     
 Born           1   9.8619498586864467E-003
 Born           2   1.4512767761857234E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0451528717713654     
 Born           1   9.8619498586797437E-003
 Born           2   1.4512767764000975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.47056368066678705     
 Born           1   9.8619498586869428E-003
 Born           2   1.4512767763798724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.52259780003497125     
 Born           1   9.9070242242200249E-003
 Born           2   1.4734097522571046E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   385.35957242965657     
 Born           1   1.4893780653140808E-002
 Born           2   2.1359582519633865E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   242.50443337055734     
 Born           1   9.9070242242193102E-003
 Born           2   1.4734097523760284E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.52255507264963008     
 Born           1   9.8619498586817438E-003
 Born           2   1.4512767763120445E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.47056368066678722     
 Born           1   9.8619498586803300E-003
 Born           2   1.4512767763228194E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.0451528717713645     
 Born           1   9.8619498586827101E-003
 Born           2   1.4512767761652286E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.52259780003497414     
 Born           1   9.9070242242212132E-003
 Born           2   1.4734097525668607E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.92467311084350190     
 Born           1   9.8619498586802277E-003
 Born           2   1.4512767762294683E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.0451528717713638     
 Born           1   9.8619498586864640E-003
 Born           2   1.4512767763844667E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.92467047058586438     
 Born           1   9.9070242242205783E-003
 Born           2   1.4734097523540980E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.52255507264963097     
 Born           1   9.8619498586864467E-003
 Born           2   1.4512767761857234E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.0451528717713654     
 Born           1   9.8619498586797437E-003
 Born           2   1.4512767764000975E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.47056368066678705     
 Born           1   9.8619498586869428E-003
 Born           2   1.4512767763798724E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.52259780003497125     
 Born           1   9.9070242242200249E-003
 Born           2   1.4734097522571046E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   238.35018876352677     
 Born           1   1.4836062641355435E-002
 Born           2   2.1258267892642686E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   266.39373336935836     
 Born           1   8.6853834863807912E-003
 Born           2   1.2463115659948428E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.54502067690372014     
 Born           1   8.5937731047732568E-003
 Born           2   1.2245900686621467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.49129176079876136     
 Born           1   8.5937731047828845E-003
 Born           2   1.2245900685799920E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0900798809046519     
 Born           1   8.5937731047831742E-003
 Born           2   1.2245900684405993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.54505920463688440     
 Born           1   8.6853834863797486E-003
 Born           2   1.2463115660883947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96631847242289215     
 Born           1   8.5937731047798834E-003
 Born           2   1.2245900685044394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0900798809046490     
 Born           1   8.5937731047743791E-003
 Born           2   1.2245900687147930E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96631562131417104     
 Born           1   8.6853834863795665E-003
 Born           2   1.2463115659030426E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.54502067690372091     
 Born           1   8.5937731047743895E-003
 Born           2   1.2245900686083388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0900798809046468     
 Born           1   8.5937731047732169E-003
 Born           2   1.2245900687791443E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.49129176079876014     
 Born           1   8.5937731047761451E-003
 Born           2   1.2245900684724124E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.54505920463687985     
 Born           1   8.6853834863813255E-003
 Born           2   1.2463115656886665E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   383.40588800495209     
 Born           1   1.4836062641355435E-002
 Born           2   2.1258267892642686E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   266.39373336935836     
 Born           1   8.6853834863807912E-003
 Born           2   1.2463115659948428E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.54502067690372014     
 Born           1   8.5937731047732568E-003
 Born           2   1.2245900686621467E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.49129176079876136     
 Born           1   8.5937731047828845E-003
 Born           2   1.2245900685799920E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.0900798809046519     
 Born           1   8.5937731047831742E-003
 Born           2   1.2245900684405993E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.54505920463688440     
 Born           1   8.6853834863797486E-003
 Born           2   1.2463115660883947E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.96631847242289215     
 Born           1   8.5937731047798834E-003
 Born           2   1.2245900685044394E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.0900798809046490     
 Born           1   8.5937731047743791E-003
 Born           2   1.2245900687147930E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.96631562131417104     
 Born           1   8.6853834863795665E-003
 Born           2   1.2463115659030426E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.54502067690372091     
 Born           1   8.5937731047743895E-003
 Born           2   1.2245900686083388E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.0900798809046468     
 Born           1   8.5937731047732169E-003
 Born           2   1.2245900687791443E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.49129176079876014     
 Born           1   8.5937731047761451E-003
 Born           2   1.2245900684724124E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.54505920463687985     
 Born           1   8.6853834863813255E-003
 Born           2   1.2463115656886665E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   263.05630670011800     
 Born           1   1.4789038571454053E-002
 Born           2   2.1176212657795435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   288.91012986462931     
 Born           1   7.3216094762725654E-003
 Born           2   9.7872425130083234E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.56604244882515320     
 Born           1   7.1662396578602615E-003
 Born           2   9.5648309568707358E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.51066499554229561     
 Born           1   7.1662396578625678E-003
 Born           2   9.5648309559063516E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1321197625670509     
 Born           1   7.1662396578621480E-003
 Born           2   9.5648309561607579E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.56607731410614481     
 Born           1   7.3216094762726183E-003
 Born           2   9.7872425123900063E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0052001399593402     
 Born           1   7.1662396578622382E-003
 Born           2   9.5648309566738837E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1321197625670518     
 Born           1   7.1662396578626754E-003
 Born           2   9.5648309565706185E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0051970961531194     
 Born           1   7.3216094762717015E-003
 Born           2   9.7872425138198843E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.56604244882515409     
 Born           1   7.1662396578616389E-003
 Born           2   9.5648309555001264E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1321197625670534     
 Born           1   7.1662396578615660E-003
 Born           2   9.5648309559518135E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.51066499554229716     
 Born           1   7.1662396578583204E-003
 Born           2   9.5648309562466284E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.56607731410614337     
 Born           1   7.3216094762698098E-003
 Born           2   9.7872425139130528E-006
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   381.74725907188139     
 Born           1   1.4789038571454053E-002
 Born           2   2.1176212657795435E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   288.91012986462931     
 Born           1   7.3216094762725654E-003
 Born           2   9.7872425130083234E-006
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.56604244882515320     
 Born           1   7.1662396578602615E-003
 Born           2   9.5648309568707358E-006
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.51066499554229561     
 Born           1   7.1662396578625678E-003
 Born           2   9.5648309559063516E-006
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.1321197625670509     
 Born           1   7.1662396578621480E-003
 Born           2   9.5648309561607579E-006
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.56607731410614481     
 Born           1   7.3216094762726183E-003
 Born           2   9.7872425123900063E-006
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.0052001399593402     
 Born           1   7.1662396578622382E-003
 Born           2   9.5648309566738837E-006
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.1321197625670518     
 Born           1   7.1662396578626754E-003
 Born           2   9.5648309565706185E-006
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.0051970961531194     
 Born           1   7.3216094762717015E-003
 Born           2   9.7872425138198843E-006
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.56604244882515409     
 Born           1   7.1662396578616389E-003
 Born           2   9.5648309555001264E-006
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.1321197625670534     
 Born           1   7.1662396578615660E-003
 Born           2   9.5648309559518135E-006
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.51066499554229716     
 Born           1   7.1662396578583204E-003
 Born           2   9.5648309562466284E-006
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.56607731410614337     
 Born           1   7.3216094762698098E-003
 Born           2   9.7872425139130528E-006
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   286.47837525533026     
 Born           1   1.4753979189155022E-002
 Born           2   2.1115910219565959E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   307.71838271400730     
 Born           1   5.9861968919731343E-003
 Born           2   8.4207306519598273E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.58281084288015361     
 Born           1   5.7477954850251797E-003
 Born           2   8.2129235027261703E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.52610373616196660     
 Born           1   5.7477954850343972E-003
 Born           2   8.2129235042963272E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1656538018757108     
 Born           1   5.7477954850358821E-003
 Born           2   8.2129235050008722E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.58284295913810291     
 Born           1   5.9861968919685139E-003
 Born           2   8.4207306565551945E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0361584960299588     
 Born           1   5.7477954850319694E-003
 Born           2   8.2129234996436853E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1656538018757077     
 Born           1   5.7477954850301324E-003
 Born           2   8.2129235030013696E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0361553014717613     
 Born           1   5.9861968919688166E-003
 Born           2   8.4207306570709833E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.58281084288015461     
 Born           1   5.7477954850290083E-003
 Born           2   8.2129235069673795E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1656538018757063     
 Born           1   5.7477954850304342E-003
 Born           2   8.2129235054336197E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.52610373616195993     
 Born           1   5.7477954850399925E-003
 Born           2   8.2129235019010162E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.58284295913809203     
 Born           1   5.9861968919745897E-003
 Born           2   8.4207306550199930E-006
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   380.61065148779005     
 Born           1   1.4753979189155022E-002
 Born           2   2.1115910219565959E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   307.71838271400730     
 Born           1   5.9861968919731343E-003
 Born           2   8.4207306519598273E-006
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.58281084288015361     
 Born           1   5.7477954850251797E-003
 Born           2   8.2129235027261703E-006
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.52610373616196660     
 Born           1   5.7477954850343972E-003
 Born           2   8.2129235042963272E-006
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.1656538018757108     
 Born           1   5.7477954850358821E-003
 Born           2   8.2129235050008722E-006
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.58284295913810291     
 Born           1   5.9861968919685139E-003
 Born           2   8.4207306565551945E-006
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.0361584960299588     
 Born           1   5.7477954850319694E-003
 Born           2   8.2129234996436853E-006
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.1656538018757077     
 Born           1   5.7477954850301324E-003
 Born           2   8.2129235030013696E-006
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.0361553014717613     
 Born           1   5.9861968919688166E-003
 Born           2   8.4207306570709833E-006
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.58281084288015461     
 Born           1   5.7477954850290083E-003
 Born           2   8.2129235069673795E-006
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.1656538018757063     
 Born           1   5.7477954850304342E-003
 Born           2   8.2129235054336197E-006
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.52610373616195993     
 Born           1   5.7477954850399925E-003
 Born           2   8.2129235019010162E-006
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.58284295913809203     
 Born           1   5.9861968919745897E-003
 Born           2   8.4207306550199930E-006
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   306.27028221166495     
 Born           1   1.4731743917383282E-002
 Born           2   2.1079082879657634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   320.27253151135284     
 Born           1   5.0700139936410539E-003
 Born           2   8.4525823349148251E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.59230054622033601     
 Born           1   4.7533339226772378E-003
 Born           2   8.2378883568648791E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.53483463453591562     
 Born           1   4.7533339226733043E-003
 Born           2   8.2378883453010244E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1846317244020450     
 Born           1   4.7533339226744067E-003
 Born           2   8.2378883477935561E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.59233117819831260     
 Born           1   5.0700139936417947E-003
 Born           2   8.4525823326757087E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0536545122033116     
 Born           1   4.7533339226738984E-003
 Born           2   8.2378883471032242E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1846317244020423     
 Born           1   4.7533339226771059E-003
 Born           2   8.2378883589867238E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0536512335914885     
 Born           1   5.0700139936413124E-003
 Born           2   8.4525823326184916E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.59230054622033701     
 Born           1   4.7533339226753617E-003
 Born           2   8.2378883550608955E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1846317244020417     
 Born           1   4.7533339226762603E-003
 Born           2   8.2378883607599296E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.53483463453591695     
 Born           1   4.7533339226750434E-003
 Born           2   8.2378883555206480E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.59233117819831094     
 Born           1   5.0700139936416255E-003
 Born           2   8.4525823335789287E-006
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   380.11681735727677     
 Born           1   1.4731743917383282E-002
 Born           2   2.1079082879657634E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   320.27253151135284     
 Born           1   5.0700139936410539E-003
 Born           2   8.4525823349148251E-006
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.59230054622033601     
 Born           1   4.7533339226772378E-003
 Born           2   8.2378883568648791E-006
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.53483463453591562     
 Born           1   4.7533339226733043E-003
 Born           2   8.2378883453010244E-006
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.1846317244020450     
 Born           1   4.7533339226744067E-003
 Born           2   8.2378883477935561E-006
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.59233117819831260     
 Born           1   5.0700139936417947E-003
 Born           2   8.4525823326757087E-006
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.0536545122033116     
 Born           1   4.7533339226738984E-003
 Born           2   8.2378883471032242E-006
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.1846317244020423     
 Born           1   4.7533339226771059E-003
 Born           2   8.2378883589867238E-006
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.0536512335914885     
 Born           1   5.0700139936413124E-003
 Born           2   8.4525823326184916E-006
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.59230054622033701     
 Born           1   4.7533339226753617E-003
 Born           2   8.2378883550608955E-006
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.1846317244020417     
 Born           1   4.7533339226762603E-003
 Born           2   8.2378883607599296E-006
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.53483463453591695     
 Born           1   4.7533339226750434E-003
 Born           2   8.2378883555206480E-006
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.59233117819831094     
 Born           1   5.0700139936416255E-003
 Born           2   8.4525823335789287E-006
 end RHOVAL
10.11.2023 12:22:11:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:22:11:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.88386690
          p =  0.85384943
          d =  9.99176133
          ns   9.99176133
          -------------------
          TOT 11.72539784
   ==========================
      2   s =  0.69819159
          p =  0.66183165
          d =  9.59545670
          ns   9.59545670
          -------------------
          TOT 10.95020010
   ==========================
      3   s =  0.69819143
          p =  0.66182471
          d =  9.59545945
          ns   9.59545945
          -------------------
          TOT 10.95019579
   ==========================
      4   s =  0.69819143
          p =  0.66182471
          d =  9.59545945
          ns   9.59545945
          -------------------
          TOT 10.95019579
   ==========================
      5   s =  0.69819143
          p =  0.66182471
          d =  9.59545945
          ns   9.59545945
          -------------------
          TOT 10.95019579
   ==========================
      6   s =  0.69819159
          p =  0.66183165
          d =  9.59545670
          ns   9.59545670
          -------------------
          TOT 10.95020010
   ==========================
      7   s =  0.69819143
          p =  0.66182471
          d =  9.59545945
          ns   9.59545945
          -------------------
          TOT 10.95019579
   ==========================
      8   s =  0.69819143
          p =  0.66182471
          d =  9.59545945
          ns   9.59545945
          -------------------
          TOT 10.95019579
   ==========================
      9   s =  0.69819159
          p =  0.66183165
          d =  9.59545670
          ns   9.59545670
          -------------------
          TOT 10.95020010
   ==========================
     10   s =  0.69819143
          p =  0.66182471
          d =  9.59545945
          ns   9.59545945
          -------------------
          TOT 10.95019579
   ==========================
     11   s =  0.69819143
          p =  0.66182471
          d =  9.59545945
          ns   9.59545945
          -------------------
          TOT 10.95019579
   ==========================
     12   s =  0.69819143
          p =  0.66182471
          d =  9.59545945
          ns   9.59545945
          -------------------
          TOT 10.95019579
   ==========================
     13   s =  0.69819159
          p =  0.66183165
          d =  9.59545670
          ns   9.59545670
          -------------------
          TOT 10.95020010

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

10.11.2023 12:22:11:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:22:11:  >>>>>>>>>>>>>>>>>>>>> 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 12:22:11:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:11:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.725398
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.274602

  Atom    2 charge in wigner seitz cell =   28.950200
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.049800

  Atom    3 charge in wigner seitz cell =   28.950196
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.049804

  Atom    4 charge in wigner seitz cell =   28.950196
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.049804

  Atom    5 charge in wigner seitz cell =   28.950196
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.049804

  Atom    6 charge in wigner seitz cell =   28.950200
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.049800

  Atom    7 charge in wigner seitz cell =   28.950196
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.049804

  Atom    8 charge in wigner seitz cell =   28.950196
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.049804

  Atom    9 charge in wigner seitz cell =   28.950200
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.049800

  Atom   10 charge in wigner seitz cell =   28.950196
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.049804

  Atom   11 charge in wigner seitz cell =   28.950196
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.049804

  Atom   12 charge in wigner seitz cell =   28.950196
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.049804

  Atom   13 charge in wigner seitz cell =   28.950200
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.049800

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:22:11:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:11:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:11:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:11:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:22:11:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:11:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:11:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:11:  >>>>>>>>>>>>>>>>>>>>> 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 12:22:13:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:13:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:13:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:13:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:13:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:13:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  1.4541D-01
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.1594D-01
      rms-error for atom  2 :v+ + v- =  1.0165D-01
      rms-error non spherical contribution for atom   2 :v+ + v- =  1.0760D-01
      rms-error for atom  3 :v+ + v- =  1.0165D-01
      rms-error non spherical contribution for atom   3 :v+ + v- =  1.0760D-01
      rms-error for atom  4 :v+ + v- =  1.0165D-01
      rms-error non spherical contribution for atom   4 :v+ + v- =  1.0760D-01
      rms-error for atom  5 :v+ + v- =  1.0165D-01
      rms-error non spherical contribution for atom   5 :v+ + v- =  1.0760D-01
      rms-error for atom  6 :v+ + v- =  1.0165D-01
      rms-error non spherical contribution for atom   6 :v+ + v- =  1.0760D-01
      rms-error for atom  7 :v+ + v- =  1.0165D-01
      rms-error non spherical contribution for atom   7 :v+ + v- =  1.0760D-01
      rms-error for atom  8 :v+ + v- =  1.0165D-01
      rms-error non spherical contribution for atom   8 :v+ + v- =  1.0760D-01
      rms-error for atom  9 :v+ + v- =  1.0165D-01
      rms-error non spherical contribution for atom   9 :v+ + v- =  1.0760D-01
      rms-error for atom 10 :v+ + v- =  1.0165D-01
      rms-error non spherical contribution for atom  10 :v+ + v- =  1.0760D-01
      rms-error for atom 11 :v+ + v- =  1.0165D-01
      rms-error non spherical contribution for atom  11 :v+ + v- =  1.0760D-01
      rms-error for atom 12 :v+ + v- =  1.0165D-01
      rms-error non spherical contribution for atom  12 :v+ + v- =  1.0760D-01
      rms-error for atom 13 :v+ + v- =  1.0165D-01
      rms-error non spherical contribution for atom  13 :v+ + v- =  1.0760D-01
      ITERATION   2 average rms-error : v+ + v- =  1.5128D-01
10.11.2023 12:22:13:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:13:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   5.4300923832710682E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   2.2145377620597869E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   5.4494177838492386E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   2.8328552885078646E-018
 cutting pot. ispin           1 iatom           1 ilm           6 rms   5.7578849521825517E-017
 cutting pot. ispin           1 iatom           1 ilm           7 rms   1.2325725431571309E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   6.0245345094131720E-017
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.2428751121938465E-016
 cutting pot. ispin           1 iatom           1 ilm          10 rms   7.6809154968235013E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   1.3028627561170321E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   8.3281325523798516E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   2.3683546309756472E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   7.0688576013673734E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   6.4618259884358208E-019
 cutting pot. ispin           1 iatom           1 ilm          16 rms   6.4851034465664765E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   2.2574756185512452E-019
 cutting pot. ispin           1 iatom           1 ilm          18 rms   8.3763062551904608E-018
 cutting pot. ispin           1 iatom           1 ilm          19 rms   3.1937130054033294E-018
 cutting pot. ispin           1 iatom           1 ilm          20 rms   2.5522708436487907E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   2.6475932940084536E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.0764644769637455E-016
 cutting pot. ispin           1 iatom           1 ilm          24 rms   8.1959746217118356E-018
 cutting pot. ispin           1 iatom           2 ilm           3 rms   5.4471372569813987E-017
 cutting pot. ispin           1 iatom           2 ilm           6 rms   1.4118520141688494E-017
 cutting pot. ispin           1 iatom           2 ilm           8 rms   7.5807137101306608E-018
 cutting pot. ispin           1 iatom           2 ilm           9 rms   1.7566106728166213E-017
 cutting pot. ispin           1 iatom           2 ilm          11 rms   5.1101014897394059E-018
 cutting pot. ispin           1 iatom           2 ilm          13 rms   6.8809551973750595E-018
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.2165017767218924E-018
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.6349554703690251E-017
 cutting pot. ispin           1 iatom           2 ilm          18 rms   3.3269706315268579E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   4.1982511797846909E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   1.8119563593508323E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   1.9710647478529923E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   2.3980166535404284E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   3.0996452635203143E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms   2.9830971005975243E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   1.3679109077903525E-016
 cutting pot. ispin           1 iatom           3 ilm           6 rms   1.8508342748804585E-017
 cutting pot. ispin           1 iatom           3 ilm          10 rms   3.7304111579285138E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   5.2966454127188711E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   2.6321291099975894E-017
 cutting pot. ispin           1 iatom           3 ilm          15 rms   7.0881769303595039E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   4.6165534202010806E-019
 cutting pot. ispin           1 iatom           3 ilm          18 rms   3.6007196366734938E-018
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.5438611678076315E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   2.2401089039549383E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   1.4842931647086202E-004
 cutting pot. ispin           1 iatom           3 ilm          23 rms   4.3238086236004254E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   3.9274595029431834E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   2.9595581583924461E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   1.4294355526489009E-016
 cutting pot. ispin           1 iatom           4 ilm           8 rms   1.1189885813563033E-017
 cutting pot. ispin           1 iatom           4 ilm          11 rms   4.9548033082433528E-018
 cutting pot. ispin           1 iatom           4 ilm          14 rms   2.3595085948015261E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   7.0881769303592426E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   4.2834226093158368E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   5.7349213909834016E-019
 cutting pot. ispin           1 iatom           4 ilm          18 rms   3.9274595029438941E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   1.5744285494601647E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   1.4842931647101755E-004
 cutting pot. ispin           1 iatom           4 ilm          22 rms   2.2469412745644135E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   4.3238086236002064E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   2.9986936697554290E-018
 cutting pot. ispin           1 iatom           5 ilm           2 rms   4.3434518274487024E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   1.2211414353173838E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   4.3285022689659424E-017
 cutting pot. ispin           1 iatom           5 ilm          10 rms   4.4013178818211927E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   4.9200518566158076E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   4.3526343878566801E-017
 cutting pot. ispin           1 iatom           5 ilm          15 rms   7.0881769303595993E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   6.1674653038149999E-019
 cutting pot. ispin           1 iatom           5 ilm          18 rms   7.1573331301359096E-018
 cutting pot. ispin           1 iatom           5 ilm          19 rms   1.3550343721262148E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   2.4483146415185986E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   1.4842931647086129E-004
 cutting pot. ispin           1 iatom           5 ilm          23 rms   4.3238086236004286E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   3.9274595029431672E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   1.6366821254338856E-016
 cutting pot. ispin           1 iatom           6 ilm           6 rms   4.3099231112648725E-018
 cutting pot. ispin           1 iatom           6 ilm           8 rms   7.2063655002105188E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   1.5996717305901652E-016
 cutting pot. ispin           1 iatom           6 ilm          11 rms   3.3141018412885581E-018
 cutting pot. ispin           1 iatom           6 ilm          13 rms   1.8509162465900557E-017
 cutting pot. ispin           1 iatom           6 ilm          15 rms   3.6156685604572210E-017
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.7844463138543565E-017
 cutting pot. ispin           1 iatom           6 ilm          18 rms   4.2052099559191948E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   4.1982511797846676E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   1.4136012739598262E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   4.1154538214691040E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   5.0084441779829478E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   8.8022510376031757E-018
 cutting pot. ispin           1 iatom           7 ilm           4 rms   4.3606097257103037E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   1.2258533241982522E-016
 cutting pot. ispin           1 iatom           7 ilm           8 rms   4.2414273561460702E-018
 cutting pot. ispin           1 iatom           7 ilm          11 rms   5.2410489925433085E-018
 cutting pot. ispin           1 iatom           7 ilm          14 rms   4.6783190101075735E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   7.0881769303592697E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   4.8896970544658289E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   5.6194216824298383E-019
 cutting pot. ispin           1 iatom           7 ilm          18 rms   3.9274595029438860E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   1.4413280261373888E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   1.4842931647101646E-004
 cutting pot. ispin           1 iatom           7 ilm          22 rms   1.8913877917412841E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   4.3238086236002644E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   2.9360900724962502E-018
 cutting pot. ispin           1 iatom           8 ilm           4 rms   3.2325312234407687E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   4.3391343380756230E-017
 cutting pot. ispin           1 iatom           8 ilm           8 rms   2.3839710732068267E-018
 cutting pot. ispin           1 iatom           8 ilm          11 rms   3.9159303925461043E-018
 cutting pot. ispin           1 iatom           8 ilm          14 rms   1.9553879499073426E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   7.0881769303591082E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   3.5013325206909335E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   4.7290484658505044E-019
 cutting pot. ispin           1 iatom           8 ilm          18 rms   3.9274595029438708E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   7.4578876615078474E-018
 cutting pot. ispin           1 iatom           8 ilm          20 rms   1.4842931647101587E-004
 cutting pot. ispin           1 iatom           8 ilm          22 rms   2.9317511928405909E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   4.3238086236001614E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   2.1452661583893758E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   2.1863803308974339E-016
 cutting pot. ispin           1 iatom           9 ilm           6 rms   3.0007824648965979E-018
 cutting pot. ispin           1 iatom           9 ilm           8 rms   6.3955260033937882E-018
 cutting pot. ispin           1 iatom           9 ilm           9 rms   1.7697084388537505E-016
 cutting pot. ispin           1 iatom           9 ilm          11 rms   4.6266415904729306E-018
 cutting pot. ispin           1 iatom           9 ilm          13 rms   2.6535366198901567E-017
 cutting pot. ispin           1 iatom           9 ilm          15 rms   3.0663855755520412E-017
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.4532042503276410E-017
 cutting pot. ispin           1 iatom           9 ilm          18 rms   9.8321033215346686E-018
 cutting pot. ispin           1 iatom           9 ilm          19 rms   4.1982511797846616E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   2.6750783384728898E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   1.4637161505840557E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   4.7488445539147816E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   2.9578706933977986E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   3.2442939508678302E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   7.9956625040153304E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   2.6768991597192123E-018
 cutting pot. ispin           1 iatom          10 ilm          10 rms   3.0792799115803268E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   5.4837726239436919E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   2.4782092713954526E-017
 cutting pot. ispin           1 iatom          10 ilm          15 rms   7.0881769303595657E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   5.8987064991507827E-019
 cutting pot. ispin           1 iatom          10 ilm          18 rms   2.7949506172477581E-018
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.0842425023006089E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   1.2025689387947966E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   1.4842931647086131E-004
 cutting pot. ispin           1 iatom          10 ilm          23 rms   4.3238086236002920E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   3.9274595029431644E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   3.2647597784985707E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.9475719623449880E-016
 cutting pot. ispin           1 iatom          11 ilm           8 rms   2.0782929792261642E-018
 cutting pot. ispin           1 iatom          11 ilm          11 rms   2.5408041658094568E-018
 cutting pot. ispin           1 iatom          11 ilm          14 rms   2.6802041484712471E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   7.0881769303592578E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   4.6643125928071592E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   6.4110512155098678E-019
 cutting pot. ispin           1 iatom          11 ilm          18 rms   3.9274595029438638E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   2.0889149633608953E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   1.4842931647101619E-004
 cutting pot. ispin           1 iatom          11 ilm          22 rms   1.3796386270269074E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   4.3238086236001630E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   2.4023958790786400E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   3.2358049354155730E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   1.3710324196577608E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   2.4897667341170242E-018
 cutting pot. ispin           1 iatom          12 ilm          10 rms   4.6615373074515769E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   2.7678525858790152E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   2.6678475933701561E-017
 cutting pot. ispin           1 iatom          12 ilm          15 rms   7.0881769303595581E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   4.6875502091343240E-019
 cutting pot. ispin           1 iatom          12 ilm          18 rms   2.4207380915886074E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   1.5433485520235429E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   1.1193742878972165E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   1.4842931647086077E-004
 cutting pot. ispin           1 iatom          12 ilm          23 rms   4.3238086236003007E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   3.9274595029431368E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   2.1888853014306797E-016
 cutting pot. ispin           1 iatom          13 ilm           6 rms   5.8042255403166905E-017
 cutting pot. ispin           1 iatom          13 ilm           8 rms   4.5106370278722789E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   1.1602289000470931E-017
 cutting pot. ispin           1 iatom          13 ilm          11 rms   2.5166473370370827E-018
 cutting pot. ispin           1 iatom          13 ilm          13 rms   2.4919814030570167E-017
 cutting pot. ispin           1 iatom          13 ilm          15 rms   6.8150414103968702E-019
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.6238739407170633E-017
 cutting pot. ispin           1 iatom          13 ilm          18 rms   8.4137951338006133E-018
 cutting pot. ispin           1 iatom          13 ilm          19 rms   4.1982511797846296E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   2.8350277823728827E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   2.2255067679856253E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   2.0638269908855807E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   8.6885091588591696E-018
10.11.2023 12:22:13:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:13:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:13:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:13:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1586.58764359 p =  -474.68266576

       valence  contribution :  s =    -0.38590231 p =    -0.23526901
                                d =    -5.77535573
                                ns      0.00170957
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -2067.66512683
                                   band energy per atom :   -6.3948174792

     coulomb  contribution :   0   1551.91312628  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00043262
     --------------------------------------------------------------------
     tot. coulomb contribution :   1551.91355890

     ex.-cor. contribution :   0   -138.36849592  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00211548
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -138.36638044

     eff. pot. contribution     :  -2937.43941319
     total double counting contribution                 :  -1523.89223474

   Total contribution of atom  1 = -3591.55736156
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.83758269 p =  -431.02018565

       valence  contribution :  s =    -0.26387497 p =    -0.17961296
                                d =    -1.95212162
                                ns      0.00195447
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.25142342
                                   band energy per atom :   -2.3936550792

     coulomb  contribution :   0   1431.47476938  1     -0.00010203
                               2      0.00001860  3      0.00000524
                               4      0.00039830
     --------------------------------------------------------------------
     tot. coulomb contribution :   1431.47508949

     ex.-cor. contribution :   0   -130.53945464  1     -0.00000277
                               2     -0.00000265  3      0.00000002
                               4      0.00255952
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.53690051

     eff. pot. contribution     :  -2706.14264502
     total double counting contribution                 :  -1405.20445605

   Total contribution of atom  2 = -3309.45587947
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.83758269 p =  -431.02018565

       valence  contribution :  s =    -0.26387286 p =    -0.17961023
                                d =    -1.95212030
                                ns      0.00195447
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.25141725
                                   band energy per atom :   -2.3936489150

     coulomb  contribution :   0   1431.47494831  1     -0.00010167
                               2      0.00001855  3      0.00000527
                               4      0.00039830
     --------------------------------------------------------------------
     tot. coulomb contribution :   1431.47526877

     ex.-cor. contribution :   0   -130.53946143  1     -0.00000276
                               2     -0.00000264  3      0.00000002
                               4      0.00255950
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.53690731

     eff. pot. contribution     :  -2706.14281293
     total double counting contribution                 :  -1405.20445147

   Total contribution of atom  3 = -3309.45586873
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.83758269 p =  -431.02018565

       valence  contribution :  s =    -0.26387286 p =    -0.17961023
                                d =    -1.95212030
                                ns      0.00195447
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.25141725
                                   band energy per atom :   -2.3936489150

     coulomb  contribution :   0   1431.47494831  1     -0.00010167
                               2      0.00001855  3      0.00000527
                               4      0.00039830
     --------------------------------------------------------------------
     tot. coulomb contribution :   1431.47526877

     ex.-cor. contribution :   0   -130.53946143  1     -0.00000276
                               2     -0.00000264  3      0.00000002
                               4      0.00255950
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.53690731

     eff. pot. contribution     :  -2706.14281293
     total double counting contribution                 :  -1405.20445147

   Total contribution of atom  4 = -3309.45586873
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.83758269 p =  -431.02018565

       valence  contribution :  s =    -0.26387286 p =    -0.17961023
                                d =    -1.95212030
                                ns      0.00195447
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.25141725
                                   band energy per atom :   -2.3936489150

     coulomb  contribution :   0   1431.47494831  1     -0.00010167
                               2      0.00001855  3      0.00000527
                               4      0.00039830
     --------------------------------------------------------------------
     tot. coulomb contribution :   1431.47526877

     ex.-cor. contribution :   0   -130.53946143  1     -0.00000276
                               2     -0.00000264  3      0.00000002
                               4      0.00255950
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.53690731

     eff. pot. contribution     :  -2706.14281293
     total double counting contribution                 :  -1405.20445147

   Total contribution of atom  5 = -3309.45586873
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.83758269 p =  -431.02018565

       valence  contribution :  s =    -0.26387497 p =    -0.17961296
                                d =    -1.95212162
                                ns      0.00195447
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.25142342
                                   band energy per atom :   -2.3936550792

     coulomb  contribution :   0   1431.47476938  1     -0.00010203
                               2      0.00001860  3      0.00000524
                               4      0.00039830
     --------------------------------------------------------------------
     tot. coulomb contribution :   1431.47508949

     ex.-cor. contribution :   0   -130.53945464  1     -0.00000277
                               2     -0.00000265  3      0.00000002
                               4      0.00255952
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.53690051

     eff. pot. contribution     :  -2706.14264502
     total double counting contribution                 :  -1405.20445605

   Total contribution of atom  6 = -3309.45587947
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.83758269 p =  -431.02018565

       valence  contribution :  s =    -0.26387286 p =    -0.17961023
                                d =    -1.95212030
                                ns      0.00195447
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.25141725
                                   band energy per atom :   -2.3936489150

     coulomb  contribution :   0   1431.47494831  1     -0.00010167
                               2      0.00001855  3      0.00000527
                               4      0.00039830
     --------------------------------------------------------------------
     tot. coulomb contribution :   1431.47526877

     ex.-cor. contribution :   0   -130.53946143  1     -0.00000276
                               2     -0.00000264  3      0.00000002
                               4      0.00255950
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.53690731

     eff. pot. contribution     :  -2706.14281293
     total double counting contribution                 :  -1405.20445147

   Total contribution of atom  7 = -3309.45586873
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.83758269 p =  -431.02018565

       valence  contribution :  s =    -0.26387286 p =    -0.17961023
                                d =    -1.95212030
                                ns      0.00195447
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.25141725
                                   band energy per atom :   -2.3936489150

     coulomb  contribution :   0   1431.47494831  1     -0.00010167
                               2      0.00001855  3      0.00000527
                               4      0.00039830
     --------------------------------------------------------------------
     tot. coulomb contribution :   1431.47526877

     ex.-cor. contribution :   0   -130.53946143  1     -0.00000276
                               2     -0.00000264  3      0.00000002
                               4      0.00255950
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.53690731

     eff. pot. contribution     :  -2706.14281293
     total double counting contribution                 :  -1405.20445147

   Total contribution of atom  8 = -3309.45586873
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.83758269 p =  -431.02018565

       valence  contribution :  s =    -0.26387497 p =    -0.17961296
                                d =    -1.95212162
                                ns      0.00195447
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.25142342
                                   band energy per atom :   -2.3936550792

     coulomb  contribution :   0   1431.47476938  1     -0.00010203
                               2      0.00001860  3      0.00000524
                               4      0.00039830
     --------------------------------------------------------------------
     tot. coulomb contribution :   1431.47508949

     ex.-cor. contribution :   0   -130.53945464  1     -0.00000277
                               2     -0.00000265  3      0.00000002
                               4      0.00255952
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.53690051

     eff. pot. contribution     :  -2706.14264502
     total double counting contribution                 :  -1405.20445605

   Total contribution of atom  9 = -3309.45587947
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.83758269 p =  -431.02018565

       valence  contribution :  s =    -0.26387286 p =    -0.17961023
                                d =    -1.95212030
                                ns      0.00195447
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.25141725
                                   band energy per atom :   -2.3936489150

     coulomb  contribution :   0   1431.47494831  1     -0.00010167
                               2      0.00001855  3      0.00000527
                               4      0.00039830
     --------------------------------------------------------------------
     tot. coulomb contribution :   1431.47526877

     ex.-cor. contribution :   0   -130.53946143  1     -0.00000276
                               2     -0.00000264  3      0.00000002
                               4      0.00255950
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.53690731

     eff. pot. contribution     :  -2706.14281293
     total double counting contribution                 :  -1405.20445147

   Total contribution of atom 10 = -3309.45586873
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.83758269 p =  -431.02018565

       valence  contribution :  s =    -0.26387286 p =    -0.17961023
                                d =    -1.95212030
                                ns      0.00195447
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.25141725
                                   band energy per atom :   -2.3936489150

     coulomb  contribution :   0   1431.47494831  1     -0.00010167
                               2      0.00001855  3      0.00000527
                               4      0.00039830
     --------------------------------------------------------------------
     tot. coulomb contribution :   1431.47526877

     ex.-cor. contribution :   0   -130.53946143  1     -0.00000276
                               2     -0.00000264  3      0.00000002
                               4      0.00255950
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.53690731

     eff. pot. contribution     :  -2706.14281293
     total double counting contribution                 :  -1405.20445147

   Total contribution of atom 11 = -3309.45586873
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.83758269 p =  -431.02018565

       valence  contribution :  s =    -0.26387286 p =    -0.17961023
                                d =    -1.95212030
                                ns      0.00195447
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.25141725
                                   band energy per atom :   -2.3936489150

     coulomb  contribution :   0   1431.47494831  1     -0.00010167
                               2      0.00001855  3      0.00000527
                               4      0.00039830
     --------------------------------------------------------------------
     tot. coulomb contribution :   1431.47526877

     ex.-cor. contribution :   0   -130.53946143  1     -0.00000276
                               2     -0.00000264  3      0.00000002
                               4      0.00255950
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.53690731

     eff. pot. contribution     :  -2706.14281293
     total double counting contribution                 :  -1405.20445147

   Total contribution of atom 12 = -3309.45586873
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.83758269 p =  -431.02018565

       valence  contribution :  s =    -0.26387497 p =    -0.17961296
                                d =    -1.95212162
                                ns      0.00195447
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.25142342
                                   band energy per atom :   -2.3936550792

     coulomb  contribution :   0   1431.47476938  1     -0.00010203
                               2      0.00001860  3      0.00000524
                               4      0.00039830
     --------------------------------------------------------------------
     tot. coulomb contribution :   1431.47508949

     ex.-cor. contribution :   0   -130.53945464  1     -0.00000277
                               2     -0.00000265  3      0.00000002
                               4      0.00255952
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.53690051

     eff. pot. contribution     :  -2706.14264502
     total double counting contribution                 :  -1405.20445605

   Total contribution of atom 13 = -3309.45587947
                                   sum of band energies :  -35.1186291161
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43305.02782924
                                eV  :  -589199.54763905
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:22:13:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            3
10.11.2023 12:22:13:  >>>>>>>>>>>>>>>>>>>>>  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   1204.0104871390022     
 Born           1   3.3044532280121712E-002
 Born           2   5.2984888215837766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   148.24494124929936     
 Born           1   3.3760855410667492E-002
 Born           2   6.2412808468298355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8357728263154742     
 Born           1   3.3217875656659623E-002
 Born           2   6.2396205784046003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8357991495311825     
 Born           1   3.3217875656658437E-002
 Born           2   6.2396205789714361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6710873281896736     
 Born           1   3.3217875656659623E-002
 Born           2   6.2396205783936919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8357304148893137     
 Born           1   3.3760855410686783E-002
 Born           2   6.2412808458608407E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6710682214584023     
 Born           1   3.3217875656662885E-002
 Born           2   6.2396205790150806E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6711445842402468     
 Born           1   3.3217875656659145E-002
 Born           2   6.2396205784492410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6710758495984290     
 Born           1   3.3760855410674306E-002
 Born           2   6.2412808457423929E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8357728263154875     
 Born           1   3.3217875656658548E-002
 Born           2   6.2396205788636041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6710873281896950     
 Born           1   3.3217875656659034E-002
 Born           2   6.2396205789223705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8357991495311794     
 Born           1   3.3217875656668505E-002
 Born           2   6.2396205783308935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8357304148893450     
 Born           1   3.3760855410696289E-002
 Born           2   6.2412808463009224E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1254.3434167629489     
 Born           1   3.3044532280121712E-002
 Born           2   5.2984888215837766E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   148.24494124929936     
 Born           1   3.3760855410667492E-002
 Born           2   6.2412808468298355E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8357728263154742     
 Born           1   3.3217875656659623E-002
 Born           2   6.2396205784046003E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8357991495311825     
 Born           1   3.3217875656658437E-002
 Born           2   6.2396205789714361E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6710873281896736     
 Born           1   3.3217875656659623E-002
 Born           2   6.2396205783936919E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8357304148893137     
 Born           1   3.3760855410686783E-002
 Born           2   6.2412808458608407E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6710682214584023     
 Born           1   3.3217875656662885E-002
 Born           2   6.2396205790150806E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6711445842402468     
 Born           1   3.3217875656659145E-002
 Born           2   6.2396205784492410E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6710758495984290     
 Born           1   3.3760855410674306E-002
 Born           2   6.2412808457423929E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8357728263154875     
 Born           1   3.3217875656658548E-002
 Born           2   6.2396205788636041E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6710873281896950     
 Born           1   3.3217875656659034E-002
 Born           2   6.2396205789223705E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8357991495311794     
 Born           1   3.3217875656668505E-002
 Born           2   6.2396205783308935E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8357304148893450     
 Born           1   3.3760855410696289E-002
 Born           2   6.2412808463009224E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   124.41362113408287     
 Born           1   3.2373344336908028E-002
 Born           2   5.1484862103368006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   139.11846900984941     
 Born           1   3.3572545574422102E-002
 Born           2   6.1737441726240691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8320268590206177     
 Born           1   3.3034495561809901E-002
 Born           2   6.1728065526233476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8320531285073609     
 Born           1   3.3034495561816785E-002
 Born           2   6.1728065535935839E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6635966169720495     
 Born           1   3.3034495561806210E-002
 Born           2   6.1728065523852771E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8319845369521337     
 Born           1   3.3572545574420430E-002
 Born           2   6.1737441728595049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6635775541606823     
 Born           1   3.3034495561805301E-002
 Born           2   6.1728065521946717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6636537529935058     
 Born           1   3.3034495561806577E-002
 Born           2   6.1728065521639874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6635851614390806     
 Born           1   3.3572545574423386E-002
 Born           2   6.1737441723068017E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8320268590206321     
 Born           1   3.3034495561814863E-002
 Born           2   6.1728065526156715E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6635966169720695     
 Born           1   3.3034495561803073E-002
 Born           2   6.1728065521214935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8320531285073565     
 Born           1   3.3034495561810179E-002
 Born           2   6.1728065522932026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8319845369521626     
 Born           1   3.3572545574423629E-002
 Born           2   6.1737441721162098E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1227.2181404311932     
 Born           1   3.2373344336908028E-002
 Born           2   5.1484862103368006E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   139.11846900984941     
 Born           1   3.3572545574422102E-002
 Born           2   6.1737441726240691E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8320268590206177     
 Born           1   3.3034495561809901E-002
 Born           2   6.1728065526233476E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8320531285073609     
 Born           1   3.3034495561816785E-002
 Born           2   6.1728065535935839E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6635966169720495     
 Born           1   3.3034495561806210E-002
 Born           2   6.1728065523852771E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8319845369521337     
 Born           1   3.3572545574420430E-002
 Born           2   6.1737441728595049E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6635775541606823     
 Born           1   3.3034495561805301E-002
 Born           2   6.1728065521946717E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6636537529935058     
 Born           1   3.3034495561806577E-002
 Born           2   6.1728065521639874E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6635851614390806     
 Born           1   3.3572545574423386E-002
 Born           2   6.1737441723068017E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8320268590206321     
 Born           1   3.3034495561814863E-002
 Born           2   6.1728065526156715E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6635966169720695     
 Born           1   3.3034495561803073E-002
 Born           2   6.1728065521214935E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8320531285073565     
 Born           1   3.3034495561810179E-002
 Born           2   6.1728065522932026E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8319845369521626     
 Born           1   3.3572545574423629E-002
 Born           2   6.1737441721162098E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   94.674762807555652     
 Born           1   3.1250484697158770E-002
 Born           2   4.9096074098390793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   122.45499441314625     
 Born           1   3.3229787885108261E-002
 Born           2   6.0624509997553440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8245461324395698     
 Born           1   3.2701897428857180E-002
 Born           2   6.0639081068033918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8245722946249496     
 Born           1   3.2701897428860628E-002
 Born           2   6.0639081075432290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6486374725737307     
 Born           1   3.2701897428857540E-002
 Born           2   6.0639081079611768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8245039892995265     
 Born           1   3.3229787885124568E-002
 Born           2   6.0624510000044909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6486184969497351     
 Born           1   3.2701897428861676E-002
 Born           2   6.0639081068565252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6486943702942498     
 Born           1   3.2701897428862127E-002
 Born           2   6.0639081076905071E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6486260649713875     
 Born           1   3.3229787885112973E-002
 Born           2   6.0624509999272103E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8245461324395837     
 Born           1   3.2701897428862085E-002
 Born           2   6.0639081068883790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6486374725737538     
 Born           1   3.2701897428854702E-002
 Born           2   6.0639081079014982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8245722946249436     
 Born           1   3.2701897428854362E-002
 Born           2   6.0639081083746522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8245039892995560     
 Born           1   3.3229787885120501E-002
 Born           2   6.0624510001770322E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1180.0456759053011     
 Born           1   3.1250484697158770E-002
 Born           2   4.9096074098390793E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   122.45499441314625     
 Born           1   3.3229787885108261E-002
 Born           2   6.0624509997553440E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8245461324395698     
 Born           1   3.2701897428857180E-002
 Born           2   6.0639081068033918E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8245722946249496     
 Born           1   3.2701897428860628E-002
 Born           2   6.0639081075432290E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6486374725737307     
 Born           1   3.2701897428857540E-002
 Born           2   6.0639081079611768E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8245039892995265     
 Born           1   3.3229787885124568E-002
 Born           2   6.0624510000044909E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6486184969497351     
 Born           1   3.2701897428861676E-002
 Born           2   6.0639081068565252E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6486943702942498     
 Born           1   3.2701897428862127E-002
 Born           2   6.0639081076905071E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6486260649713875     
 Born           1   3.3229787885112973E-002
 Born           2   6.0624509999272103E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8245461324395837     
 Born           1   3.2701897428862085E-002
 Born           2   6.0639081068883790E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6486374725737538     
 Born           1   3.2701897428854702E-002
 Born           2   6.0639081079014982E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8245722946249436     
 Born           1   3.2701897428854362E-002
 Born           2   6.0639081083746522E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8245039892995560     
 Born           1   3.3229787885120501E-002
 Born           2   6.0624510001770322E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   107.43945338042482     
 Born           1   3.0893641916754686E-002
 Born           2   4.8350003502054118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   117.42941096152450     
 Born           1   3.3096680511408696E-002
 Born           2   6.0248480707558282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8206459095676097     
 Born           1   3.2572505571683931E-002
 Born           2   6.0257858666897340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8206720155634197     
 Born           1   3.2572505571690814E-002
 Born           2   6.0257858660891090E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6408379919946161     
 Born           1   3.2572505571693770E-002
 Born           2   6.0257858657960566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8206038564540741     
 Born           1   3.3096680511407628E-002
 Born           2   6.0248480708275035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6408190569971728     
 Born           1   3.2572505571699696E-002
 Born           2   6.0257858663006653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6408947667929747     
 Born           1   3.2572505571687727E-002
 Born           2   6.0257858668600696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6408266076868907     
 Born           1   3.3096680511411819E-002
 Born           2   6.0248480704551194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8206459095676235     
 Born           1   3.2572505571692820E-002
 Born           2   6.0257858663928442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6408379919946392     
 Born           1   3.2572505571685013E-002
 Born           2   6.0257858687328398E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8206720155634153     
 Born           1   3.2572505571672496E-002
 Born           2   6.0257858677966353E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8206038564541032     
 Born           1   3.3096680511425156E-002
 Born           2   6.0248480707081139E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1164.7533018389254     
 Born           1   3.0893641916754686E-002
 Born           2   4.8350003502054118E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   117.42941096152450     
 Born           1   3.3096680511408696E-002
 Born           2   6.0248480707558282E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8206459095676097     
 Born           1   3.2572505571683931E-002
 Born           2   6.0257858666897340E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8206720155634197     
 Born           1   3.2572505571690814E-002
 Born           2   6.0257858660891090E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6408379919946161     
 Born           1   3.2572505571693770E-002
 Born           2   6.0257858657960566E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8206038564540741     
 Born           1   3.3096680511407628E-002
 Born           2   6.0248480708275035E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6408190569971728     
 Born           1   3.2572505571699696E-002
 Born           2   6.0257858663006653E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6408947667929747     
 Born           1   3.2572505571687727E-002
 Born           2   6.0257858668600696E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6408266076868907     
 Born           1   3.3096680511411819E-002
 Born           2   6.0248480704551194E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8206459095676235     
 Born           1   3.2572505571692820E-002
 Born           2   6.0257858663928442E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6408379919946392     
 Born           1   3.2572505571685013E-002
 Born           2   6.0257858687328398E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8206720155634153     
 Born           1   3.2572505571672496E-002
 Born           2   6.0257858677966353E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8206038564541032     
 Born           1   3.3096680511425156E-002
 Born           2   6.0248480707081139E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   118.44066966815684     
 Born           1   3.0854490460467350E-002
 Born           2   4.8313009412783761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   119.26568182879625     
 Born           1   3.3053453992516767E-002
 Born           2   6.0216755106550090E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8152252024241979     
 Born           1   3.2529065825129141E-002
 Born           2   6.0228851033405849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8152512296308454     
 Born           1   3.2529065825128080E-002
 Born           2   6.0228851033050217E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6299972317760516     
 Born           1   3.2529065825121606E-002
 Born           2   6.0228851039353260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8151832643393249     
 Born           1   3.3053453992519327E-002
 Born           2   6.0216755106297505E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6299783386306470     
 Born           1   3.2529065825129037E-002
 Born           2   6.0228851044791259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6300538396274256     
 Born           1   3.2529065825126248E-002
 Born           2   6.0228851036455215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6299858743391633     
 Born           1   3.3053453992514810E-002
 Born           2   6.0216755105302620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8152252024242088     
 Born           1   3.2529065825122619E-002
 Born           2   6.0228851035494287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6299972317760729     
 Born           1   3.2529065825135844E-002
 Born           2   6.0228851043015519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8152512296308401     
 Born           1   3.2529065825128337E-002
 Born           2   6.0228851036700292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8151832643393531     
 Born           1   3.3053453992517828E-002
 Born           2   6.0216755104475367E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1162.3498827521687     
 Born           1   3.0854490460467350E-002
 Born           2   4.8313009412783761E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   119.26568182879625     
 Born           1   3.3053453992516767E-002
 Born           2   6.0216755106550090E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8152252024241979     
 Born           1   3.2529065825129141E-002
 Born           2   6.0228851033405849E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8152512296308454     
 Born           1   3.2529065825128080E-002
 Born           2   6.0228851033050217E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6299972317760516     
 Born           1   3.2529065825121606E-002
 Born           2   6.0228851039353260E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8151832643393249     
 Born           1   3.3053453992519327E-002
 Born           2   6.0216755106297505E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6299783386306470     
 Born           1   3.2529065825129037E-002
 Born           2   6.0228851044791259E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6300538396274256     
 Born           1   3.2529065825126248E-002
 Born           2   6.0228851036455215E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6299858743391633     
 Born           1   3.3053453992514810E-002
 Born           2   6.0216755105302620E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8152252024242088     
 Born           1   3.2529065825122619E-002
 Born           2   6.0228851035494287E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6299972317760729     
 Born           1   3.2529065825135844E-002
 Born           2   6.0228851043015519E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8152512296308401     
 Born           1   3.2529065825128337E-002
 Born           2   6.0228851036700292E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8151832643393531     
 Born           1   3.3053453992517828E-002
 Born           2   6.0216755104475367E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   121.33666630785625     
 Born           1   3.0784293083102234E-002
 Born           2   4.8246751544006741E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   122.65428441597508     
 Born           1   3.2977209406315926E-002
 Born           2   6.0171876122257720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8055854559002777     
 Born           1   3.2452410600607801E-002
 Born           2   6.0179624511259656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8056113430003176     
 Born           1   3.2452410600620735E-002
 Born           2   6.0179624505373739E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6107189041763714     
 Born           1   3.2452410600621061E-002
 Born           2   6.0179624499128470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8055437224021247     
 Born           1   3.2977209406320901E-002
 Born           2   6.0171876120480943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6107000854993676     
 Born           1   3.2452410600604664E-002
 Born           2   6.0179624517567307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6107752151471098     
 Born           1   3.2452410600619590E-002
 Born           2   6.0179624506381308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6107075945521663     
 Born           1   3.2977209406316807E-002
 Born           2   6.0171876122253228E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8055854559002917     
 Born           1   3.2452410600617584E-002
 Born           2   6.0179624504932699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6107189041763945     
 Born           1   3.2452410600605573E-002
 Born           2   6.0179624500805263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8056113430003136     
 Born           1   3.2452410600601320E-002
 Born           2   6.0179624515074746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8055437224021527     
 Born           1   3.2977209406314649E-002
 Born           2   6.0171876121516112E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1158.0570478038790     
 Born           1   3.0784293083102234E-002
 Born           2   4.8246751544006741E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   122.65428441597508     
 Born           1   3.2977209406315926E-002
 Born           2   6.0171876122257720E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8055854559002777     
 Born           1   3.2452410600607801E-002
 Born           2   6.0179624511259656E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8056113430003176     
 Born           1   3.2452410600620735E-002
 Born           2   6.0179624505373739E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6107189041763714     
 Born           1   3.2452410600621061E-002
 Born           2   6.0179624499128470E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8055437224021247     
 Born           1   3.2977209406320901E-002
 Born           2   6.0171876120480943E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6107000854993676     
 Born           1   3.2452410600604664E-002
 Born           2   6.0179624517567307E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6107752151471098     
 Born           1   3.2452410600619590E-002
 Born           2   6.0179624506381308E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6107075945521663     
 Born           1   3.2977209406316807E-002
 Born           2   6.0171876122253228E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8055854559002917     
 Born           1   3.2452410600617584E-002
 Born           2   6.0179624504932699E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6107189041763945     
 Born           1   3.2452410600605573E-002
 Born           2   6.0179624500805263E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8056113430003136     
 Born           1   3.2452410600601320E-002
 Born           2   6.0179624515074746E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8055437224021527     
 Born           1   3.2977209406314649E-002
 Born           2   6.0171876121516112E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   126.13274767350025     
 Born           1   3.0683058889932332E-002
 Born           2   4.8151035743882606E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   127.74635603364342     
 Born           1   3.2870511794513259E-002
 Born           2   6.0128452551098583E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7919136733795182     
 Born           1   3.2345058599602114E-002
 Born           2   6.0123940430532412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7919393617825563     
 Born           1   3.2345058599592177E-002
 Born           2   6.0123940438449073E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5833769970257037     
 Born           1   3.2345058599608269E-002
 Born           2   6.0123940431986998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7918722301030630     
 Born           1   3.2870511794518324E-002
 Born           2   6.0128452544711371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5833582840552740     
 Born           1   3.2345058599604980E-002
 Born           2   6.0123940428903615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5834328869489398     
 Born           1   3.2345058599592351E-002
 Born           2   6.0123940431574249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5833657552726939     
 Born           1   3.2870511794511038E-002
 Born           2   6.0128452552400798E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7919136733795298     
 Born           1   3.2345058599598388E-002
 Born           2   6.0123940441092107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5833769970257281     
 Born           1   3.2345058599600608E-002
 Born           2   6.0123940441028194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7919393617825521     
 Born           1   3.2345058599602960E-002
 Born           2   6.0123940435232191E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7918722301030916     
 Born           1   3.2870511794507937E-002
 Born           2   6.0128452551044888E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1151.9106582483737     
 Born           1   3.0683058889932332E-002
 Born           2   4.8151035743882606E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   127.74635603364342     
 Born           1   3.2870511794513259E-002
 Born           2   6.0128452551098583E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7919136733795182     
 Born           1   3.2345058599602114E-002
 Born           2   6.0123940430532412E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7919393617825563     
 Born           1   3.2345058599592177E-002
 Born           2   6.0123940438449073E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5833769970257037     
 Born           1   3.2345058599608269E-002
 Born           2   6.0123940431986998E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7918722301030630     
 Born           1   3.2870511794518324E-002
 Born           2   6.0128452544711371E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5833582840552740     
 Born           1   3.2345058599604980E-002
 Born           2   6.0123940428903615E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5834328869489398     
 Born           1   3.2345058599592351E-002
 Born           2   6.0123940431574249E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5833657552726939     
 Born           1   3.2870511794511038E-002
 Born           2   6.0128452552400798E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7919136733795298     
 Born           1   3.2345058599598388E-002
 Born           2   6.0123940441092107E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5833769970257281     
 Born           1   3.2345058599600608E-002
 Born           2   6.0123940441028194E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7919393617825521     
 Born           1   3.2345058599602960E-002
 Born           2   6.0123940435232191E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7918722301030916     
 Born           1   3.2870511794507937E-002
 Born           2   6.0128452551044888E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   133.12763901709278     
 Born           1   3.0549864418469921E-002
 Born           2   4.8023876083097964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   134.76903031702170     
 Born           1   3.2737026676886181E-002
 Born           2   6.0083785550165336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7744747205946461     
 Born           1   3.2210608668431624E-002
 Born           2   6.0070006628260175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7745001555716555     
 Born           1   3.2210608668425490E-002
 Born           2   6.0070006632049062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5485012144077719     
 Born           1   3.2210608668424678E-002
 Born           2   6.0070006635745331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7744336476102316     
 Born           1   3.2737026676874975E-002
 Born           2   6.0083785544476771E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5484826364185702     
 Born           1   3.2210608668431791E-002
 Born           2   6.0070006648339146E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5485565672846673     
 Born           1   3.2210608668426691E-002
 Born           2   6.0070006626915494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5484900593264852     
 Born           1   3.2737026676886043E-002
 Born           2   6.0083785547070481E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7744747205946569     
 Born           1   3.2210608668426566E-002
 Born           2   6.0070006632106078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5485012144077945     
 Born           1   3.2210608668433893E-002
 Born           2   6.0070006628305705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7745001555716493     
 Born           1   3.2210608668428634E-002
 Born           2   6.0070006631635541E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7744336476102571     
 Born           1   3.2737026676876523E-002
 Born           2   6.0083785542093213E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1143.9232464944134     
 Born           1   3.0549864418469921E-002
 Born           2   4.8023876083097964E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   134.76903031702170     
 Born           1   3.2737026676886181E-002
 Born           2   6.0083785550165336E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7744747205946461     
 Born           1   3.2210608668431624E-002
 Born           2   6.0070006628260175E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7745001555716555     
 Born           1   3.2210608668425490E-002
 Born           2   6.0070006632049062E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5485012144077719     
 Born           1   3.2210608668424678E-002
 Born           2   6.0070006635745331E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7744336476102316     
 Born           1   3.2737026676874975E-002
 Born           2   6.0083785544476771E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5484826364185702     
 Born           1   3.2210608668431791E-002
 Born           2   6.0070006648339146E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5485565672846673     
 Born           1   3.2210608668426691E-002
 Born           2   6.0070006626915494E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5484900593264852     
 Born           1   3.2737026676886043E-002
 Born           2   6.0083785547070481E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7744747205946569     
 Born           1   3.2210608668426566E-002
 Born           2   6.0070006632106078E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5485012144077945     
 Born           1   3.2210608668433893E-002
 Born           2   6.0070006628305705E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7745001555716493     
 Born           1   3.2210608668428634E-002
 Born           2   6.0070006631635541E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7744336476102571     
 Born           1   3.2737026676876523E-002
 Born           2   6.0083785542093213E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   142.70520768999404     
 Born           1   3.0381514544376688E-002
 Born           2   4.7859060301718158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   144.03405282286198     
 Born           1   3.2581436281097956E-002
 Born           2   6.0047436588441163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7536006478822266     
 Born           1   3.2053656215057999E-002
 Born           2   6.0022066007514486E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7536257795433443     
 Born           1   3.2053656215058277E-002
 Born           2   6.0022066014354887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5067556218936247     
 Born           1   3.2053656215067096E-002
 Born           2   6.0022066010158984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7535600182728035     
 Born           1   3.2581436281096887E-002
 Born           2   6.0047436594823753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5067372056828043     
 Born           1   3.2053656215072418E-002
 Born           2   6.0022066011887968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5068103319653692     
 Born           1   3.2053656215055466E-002
 Born           2   6.0022066005447272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5067445706980633     
 Born           1   3.2581436281105568E-002
 Born           2   6.0047436596806427E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7536006478822372     
 Born           1   3.2053656215058110E-002
 Born           2   6.0022066008369339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5067556218936442     
 Born           1   3.2053656215059755E-002
 Born           2   6.0022066009023452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7536257795433408     
 Born           1   3.2053656215060206E-002
 Born           2   6.0022066009587318E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7535600182728317     
 Born           1   3.2581436281103424E-002
 Born           2   6.0047436598814037E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1134.0281156223639     
 Born           1   3.0381514544376688E-002
 Born           2   4.7859060301718158E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   144.03405282286198     
 Born           1   3.2581436281097956E-002
 Born           2   6.0047436588441163E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7536006478822266     
 Born           1   3.2053656215057999E-002
 Born           2   6.0022066007514486E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7536257795433443     
 Born           1   3.2053656215058277E-002
 Born           2   6.0022066014354887E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5067556218936247     
 Born           1   3.2053656215067096E-002
 Born           2   6.0022066010158984E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7535600182728035     
 Born           1   3.2581436281096887E-002
 Born           2   6.0047436594823753E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5067372056828043     
 Born           1   3.2053656215072418E-002
 Born           2   6.0022066011887968E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5068103319653692     
 Born           1   3.2053656215055466E-002
 Born           2   6.0022066005447272E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5067445706980633     
 Born           1   3.2581436281105568E-002
 Born           2   6.0047436596806427E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7536006478822372     
 Born           1   3.2053656215058110E-002
 Born           2   6.0022066008369339E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5067556218936442     
 Born           1   3.2053656215059755E-002
 Born           2   6.0022066009023452E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7536257795433408     
 Born           1   3.2053656215060206E-002
 Born           2   6.0022066009587318E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7535600182728317     
 Born           1   3.2581436281103424E-002
 Born           2   6.0047436598814037E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   155.33909620763654     
 Born           1   3.0170317264011589E-002
 Born           2   4.7642030246904999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   155.94169534227029     
 Born           1   3.2409342205634219E-002
 Born           2   6.0031045055039366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7357431578563292     
 Born           1   3.1879696365131847E-002
 Born           2   5.9991653345576874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7297032740963565     
 Born           1   3.1879696365154135E-002
 Born           2   5.9991653349060145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4719602896409105     
 Born           1   3.1879696365146440E-002
 Born           2   5.9991653348330612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7362171319001118     
 Born           1   3.2409342205631020E-002
 Born           2   6.0031045050919682E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4588960166332599     
 Born           1   3.1879696365130189E-002
 Born           2   5.9991653345737668E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4719602896409052     
 Born           1   3.1879696365128440E-002
 Born           2   5.9991653353997025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4589033152184143     
 Born           1   3.2409342205636002E-002
 Born           2   6.0031045055184615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7357431578563420     
 Born           1   3.1879696365131313E-002
 Born           2   5.9991653356673521E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4719602896409372     
 Born           1   3.1879696365135511E-002
 Born           2   5.9991653350145905E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7297032740963518     
 Born           1   3.1879696365126123E-002
 Born           2   5.9991653349935604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7362171319001178     
 Born           1   3.2409342205633358E-002
 Born           2   6.0031045051186836E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1121.9882610584602     
 Born           1   3.0170317264011589E-002
 Born           2   4.7642030246904999E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   155.94169534227029     
 Born           1   3.2409342205634219E-002
 Born           2   6.0031045055039366E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7357431578563292     
 Born           1   3.1879696365131847E-002
 Born           2   5.9991653345576874E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7297032740963565     
 Born           1   3.1879696365154135E-002
 Born           2   5.9991653349060145E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4719602896409105     
 Born           1   3.1879696365146440E-002
 Born           2   5.9991653348330612E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7362171319001118     
 Born           1   3.2409342205631020E-002
 Born           2   6.0031045050919682E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.4588960166332599     
 Born           1   3.1879696365130189E-002
 Born           2   5.9991653345737668E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4719602896409052     
 Born           1   3.1879696365128440E-002
 Born           2   5.9991653353997025E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.4589033152184143     
 Born           1   3.2409342205636002E-002
 Born           2   6.0031045055184615E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7357431578563420     
 Born           1   3.1879696365131313E-002
 Born           2   5.9991653356673521E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4719602896409372     
 Born           1   3.1879696365135511E-002
 Born           2   5.9991653350145905E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7297032740963518     
 Born           1   3.1879696365126123E-002
 Born           2   5.9991653349935604E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7362171319001178     
 Born           1   3.2409342205633358E-002
 Born           2   6.0031045051186836E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   171.57947889470651     
 Born           1   2.9900518396262919E-002
 Born           2   4.7343167754903017E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   170.96883951110141     
 Born           1   3.2227136043547780E-002
 Born           2   6.0048182464245283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7420139960340539     
 Born           1   3.1694995558003293E-002
 Born           2   5.9992203620966989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7031589314312567     
 Born           1   3.1694995558005847E-002
 Born           2   5.9992203635140750E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4845009855047859     
 Born           1   3.1694995557998290E-002
 Born           2   5.9992203641061517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7424869895910473     
 Born           1   3.2227136043556454E-002
 Born           2   6.0048182473110235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4058115912323843     
 Born           1   3.1694995557993565E-002
 Born           2   5.9992203634215736E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4845009855047837     
 Born           1   3.1694995558011557E-002
 Born           2   5.9992203627516945E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4058188160063620     
 Born           1   3.2227136043551430E-002
 Born           2   6.0048182470703273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7420139960340701     
 Born           1   3.1694995558011724E-002
 Born           2   5.9992203621004116E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4845009855048139     
 Born           1   3.1694995558002342E-002
 Born           2   5.9992203620078810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7031589314312521     
 Born           1   3.1694995558001149E-002
 Born           2   5.9992203616860539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7424869895910549     
 Born           1   3.2227136043552138E-002
 Born           2   6.0048182470041333E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1107.2523910112525     
 Born           1   2.9900518396262919E-002
 Born           2   4.7343167754903017E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   170.96883951110141     
 Born           1   3.2227136043547780E-002
 Born           2   6.0048182464245283E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7420139960340539     
 Born           1   3.1694995558003293E-002
 Born           2   5.9992203620966989E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7031589314312567     
 Born           1   3.1694995558005847E-002
 Born           2   5.9992203635140750E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4845009855047859     
 Born           1   3.1694995557998290E-002
 Born           2   5.9992203641061517E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7424869895910473     
 Born           1   3.2227136043556454E-002
 Born           2   6.0048182473110235E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.4058115912323843     
 Born           1   3.1694995557993565E-002
 Born           2   5.9992203634215736E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4845009855047837     
 Born           1   3.1694995558011557E-002
 Born           2   5.9992203627516945E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.4058188160063620     
 Born           1   3.2227136043551430E-002
 Born           2   6.0048182470703273E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7420139960340701     
 Born           1   3.1694995558011724E-002
 Born           2   5.9992203621004116E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4845009855048139     
 Born           1   3.1694995558002342E-002
 Born           2   5.9992203620078810E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7031589314312521     
 Born           1   3.1694995558001149E-002
 Born           2   5.9992203616860539E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7424869895910549     
 Born           1   3.2227136043552138E-002
 Born           2   6.0048182470041333E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   191.99490343858565     
 Born           1   2.9542988879185352E-002
 Born           2   4.6907555350110764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   189.61696614042734     
 Born           1   3.2041823304062633E-002
 Born           2   6.0114123449648704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7506484790868861     
 Born           1   3.1506417327887774E-002
 Born           2   6.0038816517816830E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6744377151892662     
 Born           1   3.1506417327890675E-002
 Born           2   6.0038816520368656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5017691998384750     
 Born           1   3.1506417327890966E-002
 Born           2   6.0038816516496062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7511207208780248     
 Born           1   3.2041823304065374E-002
 Born           2   6.0114123458375129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3483737916935676     
 Born           1   3.1506417327891362E-002
 Born           2   6.0038816518287306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5017691998384750     
 Born           1   3.1506417327888211E-002
 Born           2   6.0038816514592847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3483809364773927     
 Born           1   3.2041823304061585E-002
 Born           2   6.0114123449022896E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7506484790869010     
 Born           1   3.1506417327887455E-002
 Born           2   6.0038816515367719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5017691998385079     
 Born           1   3.1506417327886838E-002
 Born           2   6.0038816516834346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6744377151892604     
 Born           1   3.1506417327895150E-002
 Born           2   6.0038816519306714E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7511207208780348     
 Born           1   3.2041823304055979E-002
 Born           2   6.0114123457022804E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.7424990880695     
 Born           1   2.9542988879185352E-002
 Born           2   4.6907555350110764E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   189.61696614042734     
 Born           1   3.2041823304062633E-002
 Born           2   6.0114123449648704E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7506484790868861     
 Born           1   3.1506417327887774E-002
 Born           2   6.0038816517816830E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6744377151892662     
 Born           1   3.1506417327890675E-002
 Born           2   6.0038816520368656E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5017691998384750     
 Born           1   3.1506417327890966E-002
 Born           2   6.0038816516496062E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7511207208780248     
 Born           1   3.2041823304065374E-002
 Born           2   6.0114123458375129E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.3483737916935676     
 Born           1   3.1506417327891362E-002
 Born           2   6.0038816518287306E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5017691998384750     
 Born           1   3.1506417327888211E-002
 Born           2   6.0038816514592847E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.3483809364773927     
 Born           1   3.2041823304061585E-002
 Born           2   6.0114123449022896E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7506484790869010     
 Born           1   3.1506417327887455E-002
 Born           2   6.0038816515367719E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5017691998385079     
 Born           1   3.1506417327886838E-002
 Born           2   6.0038816516834346E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6744377151892604     
 Born           1   3.1506417327895150E-002
 Born           2   6.0038816519306714E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7511207208780348     
 Born           1   3.2041823304055979E-002
 Born           2   6.0114123457022804E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   217.01953894776867     
 Born           1   2.9048485780986968E-002
 Born           2   4.6241438318357311E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   212.27578088967786     
 Born           1   3.1860775557312551E-002
 Born           2   6.0245469484565519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7622041515786047     
 Born           1   3.1321177917275365E-002
 Born           2   6.0147875130981386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6439756139712920     
 Born           1   3.1321177917271341E-002
 Born           2   6.0147875116347292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5248801480194221     
 Born           1   3.1321177917273631E-002
 Born           2   6.0147875119784125E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7626759965750181     
 Born           1   3.1860775557306611E-002
 Born           2   6.0245469483005291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2874545336873524     
 Born           1   3.1321177917276552E-002
 Born           2   6.0147875106811782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5248801480194203     
 Born           1   3.1321177917280271E-002
 Born           2   6.0147875111582197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2874615934523330     
 Born           1   3.1860775557312884E-002
 Born           2   6.0245469486293033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7622041515786198     
 Born           1   3.1321177917279917E-002
 Born           2   6.0147875127810311E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5248801480194554     
 Born           1   3.1321177917277530E-002
 Born           2   6.0147875120137812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6439756139712873     
 Born           1   3.1321177917271889E-002
 Born           2   6.0147875112219410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7626759965750256     
 Born           1   3.1860775557312433E-002
 Born           2   6.0245469478732552E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1064.5859132832338     
 Born           1   2.9048485780986968E-002
 Born           2   4.6241438318357311E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   212.27578088967786     
 Born           1   3.1860775557312551E-002
 Born           2   6.0245469484565519E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7622041515786047     
 Born           1   3.1321177917275365E-002
 Born           2   6.0147875130981386E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6439756139712920     
 Born           1   3.1321177917271341E-002
 Born           2   6.0147875116347292E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5248801480194221     
 Born           1   3.1321177917273631E-002
 Born           2   6.0147875119784125E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7626759965750181     
 Born           1   3.1860775557306611E-002
 Born           2   6.0245469483005291E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.2874545336873524     
 Born           1   3.1321177917276552E-002
 Born           2   6.0147875106811782E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5248801480194203     
 Born           1   3.1321177917280271E-002
 Born           2   6.0147875111582197E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.2874615934523330     
 Born           1   3.1860775557312884E-002
 Born           2   6.0245469486293033E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7622041515786198     
 Born           1   3.1321177917279917E-002
 Born           2   6.0147875127810311E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5248801480194554     
 Born           1   3.1321177917277530E-002
 Born           2   6.0147875120137812E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6439756139712873     
 Born           1   3.1321177917271889E-002
 Born           2   6.0147875112219410E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7626759965750256     
 Born           1   3.1860775557312433E-002
 Born           2   6.0245469478732552E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   246.63719705456771     
 Born           1   2.8342477075709860E-002
 Born           2   4.5200276110258166E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   238.94159512508170     
 Born           1   3.1691368013882427E-002
 Born           2   6.0459520394382485E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7772774748826468     
 Born           1   3.1146490164698653E-002
 Born           2   6.0336412174413964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6121612860640810     
 Born           1   3.1146490164693251E-002
 Born           2   6.0336412168799396E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5550268819774997     
 Born           1   3.1146490164692175E-002
 Born           2   6.0336412169997202E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7777494072388780     
 Born           1   3.1691368013887992E-002
 Born           2   6.0459520389380898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2238310857315224     
 Born           1   3.1146490164700689E-002
 Born           2   6.0336412167309593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5550268819774971     
 Born           1   3.1146490164704655E-002
 Born           2   6.0336412172384947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2238380563985398     
 Born           1   3.1691368013881185E-002
 Born           2   6.0459520393443857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7772774748826605     
 Born           1   3.1146490164704006E-002
 Born           2   6.0336412175339493E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5550268819775321     
 Born           1   3.1146490164701644E-002
 Born           2   6.0336412163588693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6121612860640746     
 Born           1   3.1146490164701085E-002
 Born           2   6.0336412163744106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7777494072388857     
 Born           1   3.1691368013870125E-002
 Born           2   6.0459520389815331E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1031.9081063867509     
 Born           1   2.8342477075709860E-002
 Born           2   4.5200276110258166E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   238.94159512508170     
 Born           1   3.1691368013882427E-002
 Born           2   6.0459520394382485E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7772774748826468     
 Born           1   3.1146490164698653E-002
 Born           2   6.0336412174413964E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6121612860640810     
 Born           1   3.1146490164693251E-002
 Born           2   6.0336412168799396E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5550268819774997     
 Born           1   3.1146490164692175E-002
 Born           2   6.0336412169997202E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7777494072388780     
 Born           1   3.1691368013887992E-002
 Born           2   6.0459520389380898E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.2238310857315224     
 Born           1   3.1146490164700689E-002
 Born           2   6.0336412167309593E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5550268819774971     
 Born           1   3.1146490164704655E-002
 Born           2   6.0336412172384947E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.2238380563985398     
 Born           1   3.1691368013881185E-002
 Born           2   6.0459520393443857E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7772774748826605     
 Born           1   3.1146490164704006E-002
 Born           2   6.0336412175339493E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5550268819775321     
 Born           1   3.1146490164701644E-002
 Born           2   6.0336412163588693E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6121612860640746     
 Born           1   3.1146490164701085E-002
 Born           2   6.0336412163744106E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7777494072388857     
 Born           1   3.1691368013870125E-002
 Born           2   6.0459520389815331E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   279.87265018159195     
 Born           1   2.7330747092051896E-002
 Born           2   4.3594752119401315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   268.76551086143252     
 Born           1   3.1540432587890126E-002
 Born           2   6.0773214804743466E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7964745220529292     
 Born           1   3.0989027751167516E-002
 Born           2   6.0621050185114508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5906838020329070     
 Born           1   3.0989027751169032E-002
 Born           2   6.0621050186711260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5934216712418863     
 Born           1   3.0989027751166364E-002
 Born           2   6.0621050184464895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7969471493453817     
 Born           1   3.1540432587892471E-002
 Born           2   6.0773214814829860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1580775098193321     
 Born           1   3.0989027751168404E-002
 Born           2   6.0621050178726098E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5934216712418841     
 Born           1   3.0989027751168640E-002
 Born           2   6.0621050189058924E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1580843878312455     
 Born           1   3.1540432587888870E-002
 Born           2   6.0773214810633788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7964745220529466     
 Born           1   3.0989027751164203E-002
 Born           2   6.0621050192385954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5934216712419214     
 Born           1   3.0989027751167159E-002
 Born           2   6.0621050183737307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5906838020329082     
 Born           1   3.0989027751164886E-002
 Born           2   6.0621050182842109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7969471493453932     
 Born           1   3.1540432587897391E-002
 Born           2   6.0773214804660972E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   987.04260092638503     
 Born           1   2.7330747092051896E-002
 Born           2   4.3594752119401315E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   268.76551086143252     
 Born           1   3.1540432587890126E-002
 Born           2   6.0773214804743466E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7964745220529292     
 Born           1   3.0989027751167516E-002
 Born           2   6.0621050185114508E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5906838020329070     
 Born           1   3.0989027751169032E-002
 Born           2   6.0621050186711260E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5934216712418863     
 Born           1   3.0989027751166364E-002
 Born           2   6.0621050184464895E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7969471493453817     
 Born           1   3.1540432587892471E-002
 Born           2   6.0773214814829860E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.1580775098193321     
 Born           1   3.0989027751168404E-002
 Born           2   6.0621050178726098E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5934216712418841     
 Born           1   3.0989027751168640E-002
 Born           2   6.0621050189058924E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.1580843878312455     
 Born           1   3.1540432587888870E-002
 Born           2   6.0773214810633788E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7964745220529466     
 Born           1   3.0989027751164203E-002
 Born           2   6.0621050192385954E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5934216712419214     
 Born           1   3.0989027751167159E-002
 Born           2   6.0621050183737307E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5906838020329082     
 Born           1   3.0989027751164886E-002
 Born           2   6.0621050182842109E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7969471493453932     
 Born           1   3.1540432587897391E-002
 Born           2   6.0773214804660972E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   314.31830690986578     
 Born           1   2.5932415396972920E-002
 Born           2   4.1246226143187229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   299.62219865659517     
 Born           1   3.1413417784633565E-002
 Born           2   6.1201358609236245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8203586643328900     
 Born           1   3.0854104389887310E-002
 Born           2   6.1016236157354177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6125676234959787     
 Born           1   3.0854104389887917E-002
 Born           2   6.1016236151963923E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6411913619583185     
 Born           1   3.0854104389882842E-002
 Born           2   6.1016236149834090E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8208326977974767     
 Born           1   3.1413417784628257E-002
 Born           2   6.1201358607985035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1536133953022460     
 Born           1   3.0854104389887622E-002
 Born           2   6.1016236148068846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6411913619583163     
 Born           1   3.0854104389883775E-002
 Born           2   6.1016236151636576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1530997834704539     
 Born           1   3.1413417784630915E-002
 Born           2   6.1201358610481939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8203586643329051     
 Born           1   3.0854104389892438E-002
 Born           2   6.1016236154001424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6411913619583505     
 Born           1   3.0854104389892067E-002
 Born           2   6.1016236153641137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6125676234959807     
 Born           1   3.0854104389887321E-002
 Born           2   6.1016236147214644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8208326977974871     
 Born           1   3.1413417784616975E-002
 Born           2   6.1201358603588406E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   926.80043170377326     
 Born           1   2.5932415396972920E-002
 Born           2   4.1246226143187229E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   299.62219865659517     
 Born           1   3.1413417784633565E-002
 Born           2   6.1201358609236245E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8203586643328900     
 Born           1   3.0854104389887310E-002
 Born           2   6.1016236157354177E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6125676234959787     
 Born           1   3.0854104389887917E-002
 Born           2   6.1016236151963923E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6411913619583185     
 Born           1   3.0854104389882842E-002
 Born           2   6.1016236149834090E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8208326977974767     
 Born           1   3.1413417784628257E-002
 Born           2   6.1201358607985035E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.1536133953022460     
 Born           1   3.0854104389887622E-002
 Born           2   6.1016236148068846E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6411913619583163     
 Born           1   3.0854104389883775E-002
 Born           2   6.1016236151636576E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.1530997834704539     
 Born           1   3.1413417784630915E-002
 Born           2   6.1201358610481939E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8203586643329051     
 Born           1   3.0854104389892438E-002
 Born           2   6.1016236154001424E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6411913619583505     
 Born           1   3.0854104389892067E-002
 Born           2   6.1016236153641137E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6125676234959807     
 Born           1   3.0854104389887321E-002
 Born           2   6.1016236147214644E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8208326977974871     
 Born           1   3.1413417784616975E-002
 Born           2   6.1201358603588406E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   346.12346825801984     
 Born           1   2.4148624919656730E-002
 Born           2   3.8112273145564215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   328.18725548434253     
 Born           1   3.1313098335908431E-002
 Born           2   6.1753718482276187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8493603721176455     
 Born           1   3.0744415785369725E-002
 Born           2   6.1531356465938152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6390611672741504     
 Born           1   3.0744415785367726E-002
 Born           2   6.1531356477228518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6991969564652671     
 Born           1   3.0744415785372112E-002
 Born           2   6.1531356466644496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8498365845393328     
 Born           1   3.1313098335896954E-002
 Born           2   6.1753718475823842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2038563937997049     
 Born           1   3.0744415785379571E-002
 Born           2   6.1531356473580449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6991969564652654     
 Born           1   3.0744415785372722E-002
 Born           2   6.1531356473076701E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2033248327153867     
 Born           1   3.1313098335892638E-002
 Born           2   6.1753718477719949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8493603721176624     
 Born           1   3.0744415785372150E-002
 Born           2   6.1531356468708925E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6991969564653040     
 Born           1   3.0744415785374190E-002
 Born           2   6.1531356468677348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6390611672741506     
 Born           1   3.0744415785375793E-002
 Born           2   6.1531356465734227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8498365845393427     
 Born           1   3.1313098335903740E-002
 Born           2   6.1753718485732826E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   851.12882639074007     
 Born           1   2.4148624919656730E-002
 Born           2   3.8112273145564215E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   328.18725548434253     
 Born           1   3.1313098335908431E-002
 Born           2   6.1753718482276187E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8493603721176455     
 Born           1   3.0744415785369725E-002
 Born           2   6.1531356465938152E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6390611672741504     
 Born           1   3.0744415785367726E-002
 Born           2   6.1531356477228518E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6991969564652671     
 Born           1   3.0744415785372112E-002
 Born           2   6.1531356466644496E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8498365845393328     
 Born           1   3.1313098335896954E-002
 Born           2   6.1753718475823842E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.2038563937997049     
 Born           1   3.0744415785379571E-002
 Born           2   6.1531356473580449E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6991969564652654     
 Born           1   3.0744415785372722E-002
 Born           2   6.1531356473076701E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.2033248327153867     
 Born           1   3.1313098335892638E-002
 Born           2   6.1753718477719949E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8493603721176624     
 Born           1   3.0744415785372150E-002
 Born           2   6.1531356468708925E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6991969564653040     
 Born           1   3.0744415785374190E-002
 Born           2   6.1531356468677348E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6390611672741506     
 Born           1   3.0744415785375793E-002
 Born           2   6.1531356465734227E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8498365845393427     
 Born           1   3.1313098335903740E-002
 Born           2   6.1753718485732826E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   371.34326976877043     
 Born           1   2.2126994779491774E-002
 Born           2   3.4419118046846939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   351.01249898158278     
 Born           1   3.1237634398895001E-002
 Born           2   6.2430407274789384E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8836279559693874     
 Born           1   3.0658150934336086E-002
 Born           2   6.2166169915890115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6703020668541442     
 Born           1   3.0658150934342043E-002
 Born           2   6.2166169919009677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7677350605766087     
 Born           1   3.0658150934332825E-002
 Born           2   6.2166169922423287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8841071048236295     
 Born           1   3.1237634398868543E-002
 Born           2   6.2430407276306793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2632220951081110     
 Born           1   3.0658150934336881E-002
 Born           2   6.2166169922878042E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7677350605766078     
 Born           1   3.0658150934333123E-002
 Born           2   6.2166169918722729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2626699297211132     
 Born           1   3.1237634398874749E-002
 Born           2   6.2430407271917780E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8836279559694045     
 Born           1   3.0658150934325650E-002
 Born           2   6.2166169908651643E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7677350605766464     
 Born           1   3.0658150934337700E-002
 Born           2   6.2166169923767129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6703020668541446     
 Born           1   3.0658150934335777E-002
 Born           2   6.2166169914518220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8841071048236371     
 Born           1   3.1237634398867484E-002
 Born           2   6.2430407271529175E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   765.66563737717058     
 Born           1   2.2126994779491774E-002
 Born           2   3.4419118046846939E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   351.01249898158278     
 Born           1   3.1237634398895001E-002
 Born           2   6.2430407274789384E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8836279559693874     
 Born           1   3.0658150934336086E-002
 Born           2   6.2166169915890115E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6703020668541442     
 Born           1   3.0658150934342043E-002
 Born           2   6.2166169919009677E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.7677350605766087     
 Born           1   3.0658150934332825E-002
 Born           2   6.2166169922423287E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8841071048236295     
 Born           1   3.1237634398868543E-002
 Born           2   6.2430407276306793E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.2632220951081110     
 Born           1   3.0658150934336881E-002
 Born           2   6.2166169922878042E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.7677350605766078     
 Born           1   3.0658150934333123E-002
 Born           2   6.2166169918722729E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.2626699297211132     
 Born           1   3.1237634398874749E-002
 Born           2   6.2430407271917780E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8836279559694045     
 Born           1   3.0658150934325650E-002
 Born           2   6.2166169908651643E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.7677350605766464     
 Born           1   3.0658150934337700E-002
 Born           2   6.2166169923767129E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6703020668541446     
 Born           1   3.0658150934335777E-002
 Born           2   6.2166169914518220E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8841071048236371     
 Born           1   3.1237634398867484E-002
 Born           2   6.2430407271529175E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   387.98689897125030     
 Born           1   2.0135247536736976E-002
 Born           2   3.0643547344075938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   366.42251493851239     
 Born           1   3.1177790966377142E-002
 Born           2   6.3214922567025644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9227938020560076     
 Born           1   3.0586291090712741E-002
 Born           2   6.2903937854771847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7059700443391059     
 Born           1   3.0586291090707696E-002
 Born           2   6.2903937858811978E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8460703030213290     
 Born           1   3.0586291090714184E-002
 Born           2   6.2903937856763771E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9232765012126338     
 Born           1   3.1177790966379074E-002
 Born           2   6.3214922562609269E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3310736442429101     
 Born           1   3.0586291090702662E-002
 Born           2   6.2903937854198575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8460703030213246     
 Born           1   3.0586291090719350E-002
 Born           2   6.2903937849419087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3304982251367599     
 Born           1   3.1177790966376573E-002
 Born           2   6.3214922570051205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9227938020560233     
 Born           1   3.0586291090712842E-002
 Born           2   6.2903937857225004E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8460703030213672     
 Born           1   3.0586291090714656E-002
 Born           2   6.2903937843091642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7059700443391084     
 Born           1   3.0586291090712044E-002
 Born           2   6.2903937852908890E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9232765012126447     
 Born           1   3.1177790966377791E-002
 Born           2   6.3214922560632538E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   680.89388965197008     
 Born           1   2.0135247536736976E-002
 Born           2   3.0643547344075938E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   366.42251493851239     
 Born           1   3.1177790966377142E-002
 Born           2   6.3214922567025644E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9227938020560076     
 Born           1   3.0586291090712741E-002
 Born           2   6.2903937854771847E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7059700443391059     
 Born           1   3.0586291090707696E-002
 Born           2   6.2903937858811978E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8460703030213290     
 Born           1   3.0586291090714184E-002
 Born           2   6.2903937856763771E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9232765012126338     
 Born           1   3.1177790966379074E-002
 Born           2   6.3214922562609269E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.3310736442429101     
 Born           1   3.0586291090702662E-002
 Born           2   6.2903937854198575E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8460703030213246     
 Born           1   3.0586291090719350E-002
 Born           2   6.2903937849419087E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.3304982251367599     
 Born           1   3.1177790966376573E-002
 Born           2   6.3214922570051205E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9227938020560233     
 Born           1   3.0586291090712842E-002
 Born           2   6.2903937857225004E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8460703030213672     
 Born           1   3.0586291090714656E-002
 Born           2   6.2903937843091642E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7059700443391084     
 Born           1   3.0586291090712044E-002
 Born           2   6.2903937852908890E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9232765012126447     
 Born           1   3.1177790966377791E-002
 Born           2   6.3214922560632538E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   396.82616171151682     
 Born           1   1.8428435658192025E-002
 Born           2   2.7291777232607569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   375.14193654570613     
 Born           1   3.1113311404838178E-002
 Born           2   6.4064483950470710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9656374580082112     
 Born           1   3.0509094831996496E-002
 Born           2   6.3701917776277887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7449860317714370     
 Born           1   3.0509094831989558E-002
 Born           2   6.3701917755705977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9317614373368337     
 Born           1   3.0509094831987889E-002
 Born           2   6.3701917764704612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9661239796143497     
 Born           1   3.1113311404835142E-002
 Born           2   6.4064483943306464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4052967172117232     
 Born           1   3.0509094831989349E-002
 Born           2   6.3701917759839308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9317614373368288     
 Born           1   3.0509094832003668E-002
 Born           2   6.3701917778756590E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4046956827589065     
 Born           1   3.1113311404831867E-002
 Born           2   6.4064483942384296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9656374580082241     
 Born           1   3.0509094831998797E-002
 Born           2   6.3701917780322286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9317614373368626     
 Born           1   3.0509094831992798E-002
 Born           2   6.3701917782513947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7449860317714383     
 Born           1   3.0509094831985453E-002
 Born           2   6.3701917774613759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9661239796143608     
 Born           1   3.1113311404825924E-002
 Born           2   6.4064483941775192E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   606.97631928195619     
 Born           1   1.8428435658192025E-002
 Born           2   2.7291777232607569E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   375.14193654570613     
 Born           1   3.1113311404838178E-002
 Born           2   6.4064483950470710E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9656374580082112     
 Born           1   3.0509094831996496E-002
 Born           2   6.3701917776277887E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7449860317714370     
 Born           1   3.0509094831989558E-002
 Born           2   6.3701917755705977E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.9317614373368337     
 Born           1   3.0509094831987889E-002
 Born           2   6.3701917764704612E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9661239796143497     
 Born           1   3.1113311404835142E-002
 Born           2   6.4064483943306464E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.4052967172117232     
 Born           1   3.0509094831989349E-002
 Born           2   6.3701917759839308E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.9317614373368288     
 Born           1   3.0509094832003668E-002
 Born           2   6.3701917778756590E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.4046956827589065     
 Born           1   3.1113311404831867E-002
 Born           2   6.4064483942384296E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9656374580082241     
 Born           1   3.0509094831998797E-002
 Born           2   6.3701917780322286E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.9317614373368626     
 Born           1   3.0509094831992798E-002
 Born           2   6.3701917782513947E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7449860317714383     
 Born           1   3.0509094831985453E-002
 Born           2   6.3701917774613759E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9661239796143608     
 Born           1   3.1113311404825924E-002
 Born           2   6.4064483941775192E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   400.30615417507755     
 Born           1   1.7129461299550633E-002
 Born           2   2.4664699525165975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   379.25789452565743     
 Born           1   3.1009020984406912E-002
 Born           2   6.4898497132427537E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0096646641726261     
 Born           1   3.0392335802551164E-002
 Born           2   6.4480064208087949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7851352854642930     
 Born           1   3.0392335802553617E-002
 Born           2   6.4480064214923912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0198193240521638     
 Born           1   3.0392335802553423E-002
 Born           2   6.4480064210550986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0101546602124571     
 Born           1   3.1009020984405215E-002
 Born           2   6.4898497142749982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4815702287228616     
 Born           1   3.0392335802566423E-002
 Born           2   6.4480064207663281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0198193240521620     
 Born           1   3.0392335802556989E-002
 Born           2   6.4480064201295328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4809419590023403     
 Born           1   3.1009020984403921E-002
 Born           2   6.4898497139241788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0096646641726426     
 Born           1   3.0392335802559588E-002
 Born           2   6.4480064198032625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0198193240522029     
 Born           1   3.0392335802557315E-002
 Born           2   6.4480064202762009E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7851352854642948     
 Born           1   3.0392335802560160E-002
 Born           2   6.4480064198858529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0101546602124678     
 Born           1   3.1009020984407228E-002
 Born           2   6.4898497136159036E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   549.54846509398612     
 Born           1   1.7129461299550633E-002
 Born           2   2.4664699525165975E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   379.25789452565743     
 Born           1   3.1009020984406912E-002
 Born           2   6.4898497132427537E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0096646641726261     
 Born           1   3.0392335802551164E-002
 Born           2   6.4480064208087949E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7851352854642930     
 Born           1   3.0392335802553617E-002
 Born           2   6.4480064214923912E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.0198193240521638     
 Born           1   3.0392335802553423E-002
 Born           2   6.4480064210550986E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0101546602124571     
 Born           1   3.1009020984405215E-002
 Born           2   6.4898497142749982E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.4815702287228616     
 Born           1   3.0392335802566423E-002
 Born           2   6.4480064207663281E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.0198193240521620     
 Born           1   3.0392335802556989E-002
 Born           2   6.4480064201295328E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.4809419590023403     
 Born           1   3.1009020984403921E-002
 Born           2   6.4898497139241788E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0096646641726426     
 Born           1   3.0392335802559588E-002
 Born           2   6.4480064198032625E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.0198193240522029     
 Born           1   3.0392335802557315E-002
 Born           2   6.4480064202762009E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7851352854642948     
 Born           1   3.0392335802560160E-002
 Born           2   6.4480064198858529E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0101546602124678     
 Born           1   3.1009020984407228E-002
 Born           2   6.4898497136159036E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   400.86356904347002     
 Born           1   1.6221386149517909E-002
 Born           2   2.2799672599993550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   380.70215465150204     
 Born           1   3.0812498164278945E-002
 Born           2   6.5588901967928958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0507201304201028     
 Born           1   3.0185087774817525E-002
 Born           2   6.5111677425697169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8227188639532819     
 Born           1   3.0185087774795977E-002
 Born           2   6.5111677418489895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1019324236326264     
 Born           1   3.0185087774795956E-002
 Born           2   6.5111677417475610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0512122936023185     
 Born           1   3.0812498164295425E-002
 Born           2   6.5588901968840704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5535930046939987     
 Born           1   3.0185087774796445E-002
 Born           2   6.5111677413073830E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1019324236326282     
 Born           1   3.0185087774819382E-002
 Born           2   6.5111677421956699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5535928562753565     
 Born           1   3.0812498164292636E-002
 Born           2   6.5588901966166248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0507201304201184     
 Born           1   3.0185087774815510E-002
 Born           2   6.5111677412291036E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1019324236326744     
 Born           1   3.0185087774815489E-002
 Born           2   6.5111677422340303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8227188639532879     
 Born           1   3.0185087774810056E-002
 Born           2   6.5111677421487402E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0512122936023327     
 Born           1   3.0812498164285489E-002
 Born           2   6.5588901966847832E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   509.17807495377173     
 Born           1   1.6221386149517909E-002
 Born           2   2.2799672599993550E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   380.70215465150204     
 Born           1   3.0812498164278945E-002
 Born           2   6.5588901967928958E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0507201304201028     
 Born           1   3.0185087774817525E-002
 Born           2   6.5111677425697169E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8227188639532819     
 Born           1   3.0185087774795977E-002
 Born           2   6.5111677418489895E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.1019324236326264     
 Born           1   3.0185087774795956E-002
 Born           2   6.5111677417475610E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0512122936023185     
 Born           1   3.0812498164295425E-002
 Born           2   6.5588901968840704E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5535930046939987     
 Born           1   3.0185087774796445E-002
 Born           2   6.5111677413073830E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.1019324236326282     
 Born           1   3.0185087774819382E-002
 Born           2   6.5111677421956699E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5535928562753565     
 Born           1   3.0812498164292636E-002
 Born           2   6.5588901966166248E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0507201304201184     
 Born           1   3.0185087774815510E-002
 Born           2   6.5111677412291036E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.1019324236326744     
 Born           1   3.0185087774815489E-002
 Born           2   6.5111677422340303E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8227188639532879     
 Born           1   3.0185087774810056E-002
 Born           2   6.5111677421487402E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0512122936023327     
 Born           1   3.0812498164285489E-002
 Born           2   6.5588901966847832E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   399.95470347867030     
 Born           1   1.5615288451367006E-002
 Born           2   2.1564930486498509E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   380.43473113217698     
 Born           1   3.0457019566322487E-002
 Born           2   6.5961165058946817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0829240657381805     
 Born           1   2.9822663545223213E-002
 Born           2   6.5424663731169448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8524916735297425     
 Born           1   2.9822663545220496E-002
 Born           2   6.5424663726574775E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1663398804036760     
 Born           1   2.9822663545217065E-002
 Born           2   6.5424663721259894E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0834158151218718     
 Born           1   3.0457019566319906E-002
 Born           2   6.5961165053922787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6129748218836681     
 Born           1   2.9822663545226908E-002
 Born           2   6.5424663724080446E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1663398804036706     
 Born           1   2.9822663545220840E-002
 Born           2   6.5424663749670680E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6129742589608904     
 Born           1   3.0457019566322470E-002
 Born           2   6.5961165049477653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0829240657381956     
 Born           1   2.9822663545219591E-002
 Born           2   6.5424663750441589E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1663398804037133     
 Born           1   2.9822663545221312E-002
 Born           2   6.5424663743651366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8524916735297423     
 Born           1   2.9822663545222953E-002
 Born           2   6.5424663744941309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0834158151218798     
 Born           1   3.0457019566326411E-002
 Born           2   6.5961165056630189E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   480.86020320895108     
 Born           1   1.5615288451367006E-002
 Born           2   2.1564930486498509E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   380.43473113217698     
 Born           1   3.0457019566322487E-002
 Born           2   6.5961165058946817E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0829240657381805     
 Born           1   2.9822663545223213E-002
 Born           2   6.5424663731169448E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8524916735297425     
 Born           1   2.9822663545220496E-002
 Born           2   6.5424663726574775E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.1663398804036760     
 Born           1   2.9822663545217065E-002
 Born           2   6.5424663721259894E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0834158151218718     
 Born           1   3.0457019566319906E-002
 Born           2   6.5961165053922787E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6129748218836681     
 Born           1   2.9822663545226908E-002
 Born           2   6.5424663724080446E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.1663398804036706     
 Born           1   2.9822663545220840E-002
 Born           2   6.5424663749670680E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6129742589608904     
 Born           1   3.0457019566322470E-002
 Born           2   6.5961165049477653E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0829240657381956     
 Born           1   2.9822663545219591E-002
 Born           2   6.5424663750441589E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.1663398804037133     
 Born           1   2.9822663545221312E-002
 Born           2   6.5424663743651366E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8524916735297423     
 Born           1   2.9822663545222953E-002
 Born           2   6.5424663744941309E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0834158151218798     
 Born           1   3.0457019566326411E-002
 Born           2   6.5961165056630189E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   397.91044355236903     
 Born           1   1.5214298369290065E-002
 Born           2   2.0779909637151436E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   378.44087117903922     
 Born           1   2.9874511194426093E-002
 Born           2   6.5818913565178895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0993802427433694     
 Born           1   2.9239293867397657E-002
 Born           2   6.5226190656901781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8682872550443619     
 Born           1   2.9239293867372729E-002
 Born           2   6.5226190656759683E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1992478534723015     
 Born           1   2.9239293867374585E-002
 Born           2   6.5226190647403872E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0998676112602674     
 Born           1   2.9874511194411379E-002
 Born           2   6.5818913557159851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6451548205828526     
 Born           1   2.9239293867384514E-002
 Born           2   6.5226190650369625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1992478534722970     
 Born           1   2.9239293867409370E-002
 Born           2   6.5226190657546068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6451538292924854     
 Born           1   2.9874511194409360E-002
 Born           2   6.5818913563622889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0993802427433836     
 Born           1   2.9239293867414723E-002
 Born           2   6.5226190653231350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1992478534723405     
 Born           1   2.9239293867408346E-002
 Born           2   6.5226190664663503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8682872550443608     
 Born           1   2.9239293867399336E-002
 Born           2   6.5226190664686583E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0998676112602745     
 Born           1   2.9874511194424573E-002
 Born           2   6.5818913562137207E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   462.84041437790182     
 Born           1   1.5214298369290065E-002
 Born           2   2.0779909637151436E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   378.44087117903922     
 Born           1   2.9874511194426093E-002
 Born           2   6.5818913565178895E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0993802427433694     
 Born           1   2.9239293867397657E-002
 Born           2   6.5226190656901781E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8682872550443619     
 Born           1   2.9239293867372729E-002
 Born           2   6.5226190656759683E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.1992478534723015     
 Born           1   2.9239293867374585E-002
 Born           2   6.5226190647403872E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0998676112602674     
 Born           1   2.9874511194411379E-002
 Born           2   6.5818913557159851E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6451548205828526     
 Born           1   2.9239293867384514E-002
 Born           2   6.5226190650369625E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.1992478534722970     
 Born           1   2.9239293867409370E-002
 Born           2   6.5226190657546068E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6451538292924854     
 Born           1   2.9874511194409360E-002
 Born           2   6.5818913563622889E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0993802427433836     
 Born           1   2.9239293867414723E-002
 Born           2   6.5226190653231350E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.1992478534723405     
 Born           1   2.9239293867408346E-002
 Born           2   6.5226190664663503E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8682872550443608     
 Born           1   2.9239293867399336E-002
 Born           2   6.5226190664686583E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0998676112602745     
 Born           1   2.9874511194424573E-002
 Born           2   6.5818913562137207E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   394.25194783672231     
 Born           1   1.4942939976446011E-002
 Born           2   2.0287290708829419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   374.19499878328952     
 Born           1   2.9019977962628851E-002
 Born           2   6.5000085146604971E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0939697600402218     
 Born           1   2.8391926925790800E-002
 Born           2   6.4358340696084323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8646127165593056     
 Born           1   2.8391926925807678E-002
 Born           2   6.4358340676809486E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1884174666304563     
 Born           1   2.8391926925796899E-002
 Born           2   6.4358340691110871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0944477072018630     
 Born           1   2.9019977962631300E-002
 Born           2   6.5000085143802823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6393583911047513     
 Born           1   2.8391926925799608E-002
 Born           2   6.4358340693123720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1884174666304501     
 Born           1   2.8391926925807429E-002
 Born           2   6.4358340695540718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6393569780435695     
 Born           1   2.9019977962621329E-002
 Born           2   6.5000085143543157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0939697600402378     
 Born           1   2.8391926925808848E-002
 Born           2   6.4358340688151013E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1884174666304927     
 Born           1   2.8391926925805670E-002
 Born           2   6.4358340682813377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8646127165593047     
 Born           1   2.8391926925808365E-002
 Born           2   6.4358340679010619E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0944477072018715     
 Born           1   2.9019977962626408E-002
 Born           2   6.5000085144144469E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   450.22696548544297     
 Born           1   1.4942939976446011E-002
 Born           2   2.0287290708829419E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   374.19499878328952     
 Born           1   2.9019977962628851E-002
 Born           2   6.5000085146604971E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0939697600402218     
 Born           1   2.8391926925790800E-002
 Born           2   6.4358340696084323E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8646127165593056     
 Born           1   2.8391926925807678E-002
 Born           2   6.4358340676809486E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.1884174666304563     
 Born           1   2.8391926925796899E-002
 Born           2   6.4358340691110871E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0944477072018630     
 Born           1   2.9019977962631300E-002
 Born           2   6.5000085143802823E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6393583911047513     
 Born           1   2.8391926925799608E-002
 Born           2   6.4358340693123720E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.1884174666304501     
 Born           1   2.8391926925807429E-002
 Born           2   6.4358340695540718E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6393569780435695     
 Born           1   2.9019977962621329E-002
 Born           2   6.5000085143543157E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0939697600402378     
 Born           1   2.8391926925808848E-002
 Born           2   6.4358340688151013E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.1884174666304927     
 Born           1   2.8391926925805670E-002
 Born           2   6.4358340682813377E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8646127165593047     
 Born           1   2.8391926925808365E-002
 Born           2   6.4358340679010619E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0944477072018715     
 Born           1   2.9019977962626408E-002
 Born           2   6.5000085144144469E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   388.21569593589953     
 Born           1   1.4751210396660342E-002
 Born           2   1.9974687311163535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   367.27095427598681     
 Born           1   2.7899104316618229E-002
 Born           2   6.3450005851283173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0638291767171872     
 Born           1   2.7286995000943368E-002
 Born           2   6.2770107255927634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8388608439690022     
 Born           1   2.7286995000941509E-002
 Born           2   6.2770107249627281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1281216033930193     
 Born           1   2.7286995000933748E-002
 Born           2   6.2770107252371247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0642924273687462     
 Born           1   2.7899104316621091E-002
 Born           2   6.3450005852638223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5904246187850433     
 Born           1   2.7286995000947466E-002
 Born           2   6.2770107251001954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1281216033930104     
 Born           1   2.7286995000964660E-002
 Born           2   6.2770107245963965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5904228147811423     
 Born           1   2.7899104316621823E-002
 Born           2   6.3450005854431249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0638291767172010     
 Born           1   2.7286995000965365E-002
 Born           2   6.2770107253128603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1281216033930503     
 Born           1   2.7286995000962943E-002
 Born           2   6.2770107250761207E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8388608439689982     
 Born           1   2.7286995000951539E-002
 Born           2   6.2770107251775288E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0642924273687506     
 Born           1   2.7899104316620855E-002
 Born           2   6.3450005849650256E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   441.35496183462459     
 Born           1   1.4751210396660342E-002
 Born           2   1.9974687311163535E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   367.27095427598681     
 Born           1   2.7899104316618229E-002
 Born           2   6.3450005851283173E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0638291767171872     
 Born           1   2.7286995000943368E-002
 Born           2   6.2770107255927634E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8388608439690022     
 Born           1   2.7286995000941509E-002
 Born           2   6.2770107249627281E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.1281216033930193     
 Born           1   2.7286995000933748E-002
 Born           2   6.2770107252371247E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0642924273687462     
 Born           1   2.7899104316621091E-002
 Born           2   6.3450005852638223E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5904246187850433     
 Born           1   2.7286995000947466E-002
 Born           2   6.2770107251001954E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.1281216033930104     
 Born           1   2.7286995000964660E-002
 Born           2   6.2770107245963965E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5904228147811423     
 Born           1   2.7899104316621823E-002
 Born           2   6.3450005854431249E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0638291767172010     
 Born           1   2.7286995000965365E-002
 Born           2   6.2770107253128603E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.1281216033930503     
 Born           1   2.7286995000962943E-002
 Born           2   6.2770107250761207E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8388608439689982     
 Born           1   2.7286995000951539E-002
 Born           2   6.2770107251775288E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0642924273687506     
 Born           1   2.7899104316620855E-002
 Born           2   6.3450005849650256E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   379.32692865799083     
 Born           1   1.4608966441844430E-002
 Born           2   1.9770219461289706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   357.80983699285377     
 Born           1   2.6581055386926577E-002
 Born           2   6.1269219313213653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0111527442911727     
 Born           1   2.5992641608546085E-002
 Born           2   6.0563977396131616E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7929286861395857     
 Born           1   2.5992641608552105E-002
 Born           2   6.0563977383478489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0227496834415089     
 Born           1   2.5992641608552497E-002
 Born           2   6.0563977383385986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0115969399208558     
 Born           1   2.6581055386936902E-002
 Born           2   6.1269219317613711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5019821589051534     
 Born           1   2.5992641608548198E-002
 Born           2   6.0563977387279817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0227496834414973     
 Born           1   2.5992641608553996E-002
 Born           2   6.0563977394972678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5019800164037611     
 Born           1   2.6581055386926743E-002
 Born           2   6.1269219316737689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0111527442911865     
 Born           1   2.5992641608551029E-002
 Born           2   6.0563977394605249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0227496834415364     
 Born           1   2.5992641608562957E-002
 Born           2   6.0563977399992351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7929286861395795     
 Born           1   2.5992641608544691E-002
 Born           2   6.0563977382557669E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0115969399208566     
 Born           1   2.6581055386935951E-002
 Born           2   6.1269219319996530E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   434.84291882915096     
 Born           1   1.4608966441844430E-002
 Born           2   1.9770219461289706E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   357.80983699285377     
 Born           1   2.6581055386926577E-002
 Born           2   6.1269219313213653E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0111527442911727     
 Born           1   2.5992641608546085E-002
 Born           2   6.0563977396131616E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7929286861395857     
 Born           1   2.5992641608552105E-002
 Born           2   6.0563977383478489E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.0227496834415089     
 Born           1   2.5992641608552497E-002
 Born           2   6.0563977383385986E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0115969399208558     
 Born           1   2.6581055386936902E-002
 Born           2   6.1269219317613711E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5019821589051534     
 Born           1   2.5992641608548198E-002
 Born           2   6.0563977387279817E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.0227496834414973     
 Born           1   2.5992641608553996E-002
 Born           2   6.0563977394972678E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5019800164037611     
 Born           1   2.6581055386926743E-002
 Born           2   6.1269219316737689E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0111527442911865     
 Born           1   2.5992641608551029E-002
 Born           2   6.0563977394605249E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.0227496834415364     
 Born           1   2.5992641608562957E-002
 Born           2   6.0563977399992351E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7929286861395795     
 Born           1   2.5992641608544691E-002
 Born           2   6.0563977382557669E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0115969399208566     
 Born           1   2.6581055386935951E-002
 Born           2   6.1269219319996530E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   367.80159772212636     
 Born           1   1.4499170779755294E-002
 Born           2   1.9630949065901538E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   346.62195114603242     
 Born           1   2.5183388440462629E-002
 Born           2   5.8697022782718499E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9429385635646037     
 Born           1   2.4623765208592982E-002
 Born           2   5.7978810601737703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7330071336666912     
 Born           1   2.4623765208584367E-002
 Born           2   5.7978810597976782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8862998064442684     
 Born           1   2.4623765208591587E-002
 Born           2   5.7978810589410792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9433612437202692     
 Born           1   2.5183388440461248E-002
 Born           2   5.8697022783208206E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3860584922212520     
 Born           1   2.4623765208594127E-002
 Born           2   5.7978810592978691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8862998064442578     
 Born           1   2.4623765208588329E-002
 Born           2   5.7978810596702513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3860560765091074     
 Born           1   2.5183388440463351E-002
 Born           2   5.8697022782658793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9429385635646144     
 Born           1   2.4623765208589880E-002
 Born           2   5.7978810592721912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8862998064442942     
 Born           1   2.4623765208592024E-002
 Born           2   5.7978810596449433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7330071336666837     
 Born           1   2.4623765208592763E-002
 Born           2   5.7978810591501818E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9433612437202712     
 Born           1   2.5183388440463195E-002
 Born           2   5.8697022781349233E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   429.87891494918716     
 Born           1   1.4499170779755294E-002
 Born           2   1.9630949065901538E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   346.62195114603242     
 Born           1   2.5183388440462629E-002
 Born           2   5.8697022782718499E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9429385635646037     
 Born           1   2.4623765208592982E-002
 Born           2   5.7978810601737703E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7330071336666912     
 Born           1   2.4623765208584367E-002
 Born           2   5.7978810597976782E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8862998064442684     
 Born           1   2.4623765208591587E-002
 Born           2   5.7978810589410792E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9433612437202692     
 Born           1   2.5183388440461248E-002
 Born           2   5.8697022783208206E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.3860584922212520     
 Born           1   2.4623765208594127E-002
 Born           2   5.7978810592978691E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8862998064442578     
 Born           1   2.4623765208588329E-002
 Born           2   5.7978810596702513E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.3860560765091074     
 Born           1   2.5183388440463351E-002
 Born           2   5.8697022782658793E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9429385635646144     
 Born           1   2.4623765208589880E-002
 Born           2   5.7978810592721912E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8862998064442942     
 Born           1   2.4623765208592024E-002
 Born           2   5.7978810596449433E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7330071336666837     
 Born           1   2.4623765208592763E-002
 Born           2   5.7978810591501818E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9433612437202712     
 Born           1   2.5183388440463195E-002
 Born           2   5.8697022781349233E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   354.57458984560839     
 Born           1   1.4412716793397654E-002
 Born           2   1.9532429287279500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   334.92950913099503     
 Born           1   2.3836689152321254E-002
 Born           2   5.6037503974306168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8687394409395042     
 Born           1   2.3307447731984777E-002
 Born           2   5.5316215769696127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6675864486047165     
 Born           1   2.3307447731975534E-002
 Born           2   5.5316215766644132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7378798911504978     
 Born           1   2.3307447731978674E-002
 Born           2   5.5316215761016519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8691404511117480     
 Born           1   2.3836689152320321E-002
 Born           2   5.6037503974514552E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2591987156648634     
 Born           1   2.3307447731974511E-002
 Born           2   5.5316215761898755E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7378798911504862     
 Born           1   2.3307447731986002E-002
 Born           2   5.5316215766268144E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2591960938413633     
 Born           1   2.3836689152322819E-002
 Born           2   5.6037503974799541E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8687394409395188     
 Born           1   2.3307447731982692E-002
 Born           2   5.5316215763970259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7378798911505235     
 Born           1   2.3307447731985943E-002
 Born           2   5.5316215761501781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6675864486047098     
 Born           1   2.3307447731967239E-002
 Born           2   5.5316215766962149E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8691404511117458     
 Born           1   2.3836689152316008E-002
 Born           2   5.6037503973977363E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   426.01109130085842     
 Born           1   1.4412716793397654E-002
 Born           2   1.9532429287279500E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   334.92950913099503     
 Born           1   2.3836689152321254E-002
 Born           2   5.6037503974306168E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8687394409395042     
 Born           1   2.3307447731984777E-002
 Born           2   5.5316215769696127E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6675864486047165     
 Born           1   2.3307447731975534E-002
 Born           2   5.5316215766644132E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.7378798911504978     
 Born           1   2.3307447731978674E-002
 Born           2   5.5316215761016519E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8691404511117480     
 Born           1   2.3836689152320321E-002
 Born           2   5.6037503974514552E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.2591987156648634     
 Born           1   2.3307447731974511E-002
 Born           2   5.5316215761898755E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.7378798911504862     
 Born           1   2.3307447731986002E-002
 Born           2   5.5316215766268144E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.2591960938413633     
 Born           1   2.3836689152322819E-002
 Born           2   5.6037503974799541E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8687394409395188     
 Born           1   2.3307447731982692E-002
 Born           2   5.5316215763970259E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.7378798911505235     
 Born           1   2.3307447731985943E-002
 Born           2   5.5316215761501781E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6675864486047098     
 Born           1   2.3307447731967239E-002
 Born           2   5.5316215766962149E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8691404511117458     
 Born           1   2.3836689152316008E-002
 Born           2   5.6037503973977363E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   340.97951857742783     
 Born           1   1.4345038884783660E-002
 Born           2   1.9461304213083668E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   323.98610175702828     
 Born           1   2.2651295792638672E-002
 Born           2   5.3576687446919753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7979342034869301     
 Born           1   2.2150613561287082E-002
 Born           2   5.2858704706342374E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6050240368237334     
 Born           1   2.2150613561288744E-002
 Born           2   5.2858704705452820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5962496988972696     
 Born           1   2.2150613561289625E-002
 Born           2   5.2858704705647319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7983154963601857     
 Born           1   2.2651295792642478E-002
 Born           2   5.3576687450194856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1377165804826936     
 Born           1   2.2150613561291086E-002
 Born           2   5.2858704705444980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5962496988972639     
 Born           1   2.2150613561286423E-002
 Born           2   5.2858704697945330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1377138127503743     
 Born           1   2.2651295792639161E-002
 Born           2   5.3576687449047974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7979342034869417     
 Born           1   2.2150613561287835E-002
 Born           2   5.2858704703444952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5962496988972972     
 Born           1   2.2150613561288397E-002
 Born           2   5.2858704697916287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6050240368237227     
 Born           1   2.2150613561288512E-002
 Born           2   5.2858704701659447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7983154963601804     
 Born           1   2.2651295792639359E-002
 Born           2   5.3576687450725133E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   423.00441704825107     
 Born           1   1.4345038884783660E-002
 Born           2   1.9461304213083668E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   323.98610175702828     
 Born           1   2.2651295792638672E-002
 Born           2   5.3576687446919753E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7979342034869301     
 Born           1   2.2150613561287082E-002
 Born           2   5.2858704706342374E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6050240368237334     
 Born           1   2.2150613561288744E-002
 Born           2   5.2858704705452820E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5962496988972696     
 Born           1   2.2150613561289625E-002
 Born           2   5.2858704705647319E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7983154963601857     
 Born           1   2.2651295792642478E-002
 Born           2   5.3576687450194856E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.1377165804826936     
 Born           1   2.2150613561291086E-002
 Born           2   5.2858704705444980E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5962496988972639     
 Born           1   2.2150613561286423E-002
 Born           2   5.2858704697945330E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.1377138127503743     
 Born           1   2.2651295792639161E-002
 Born           2   5.3576687449047974E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7979342034869417     
 Born           1   2.2150613561287835E-002
 Born           2   5.2858704703444952E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5962496988972972     
 Born           1   2.2150613561288397E-002
 Born           2   5.2858704697916287E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6050240368237227     
 Born           1   2.2150613561288512E-002
 Born           2   5.2858704701659447E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7983154963601804     
 Born           1   2.2651295792639359E-002
 Born           2   5.3576687450725133E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   328.33291478867568     
 Born           1   1.4294048212391018E-002
 Born           2   1.9410591165447959E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   314.80892181389265     
 Born           1   2.1701884643307509E-002
 Born           2   5.1533082841203199E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7379607944926709     
 Born           1   2.1225217521512404E-002
 Born           2   5.0821259607513526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5519620034448551     
 Born           1   2.1225217521512151E-002
 Born           2   5.0821259615386657E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4762866853555541     
 Born           1   2.1225217521515804E-002
 Born           2   5.0821259614201712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7383258918503786     
 Born           1   2.1701884643301094E-002
 Born           2   5.1533082837428360E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0345953304589210     
 Born           1   2.1225217521515630E-002
 Born           2   5.0821259615004252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4762866853555443     
 Born           1   2.1225217521515575E-002
 Born           2   5.0821259610023203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0345924659301260     
 Born           1   2.1701884643302423E-002
 Born           2   5.1533082841058709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7379607944926774     
 Born           1   2.1225217521518069E-002
 Born           2   5.0821259610288318E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4762866853555705     
 Born           1   2.1225217521526462E-002
 Born           2   5.0821259608294145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5519620034448447     
 Born           1   2.1225217521513524E-002
 Born           2   5.0821259611968486E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7383258918503748     
 Born           1   2.1701884643306017E-002
 Born           2   5.1533082837908716E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   420.74793361691621     
 Born           1   1.4294048212391018E-002
 Born           2   1.9410591165447959E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   314.80892181389265     
 Born           1   2.1701884643307509E-002
 Born           2   5.1533082841203199E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7379607944926709     
 Born           1   2.1225217521512404E-002
 Born           2   5.0821259607513526E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5519620034448551     
 Born           1   2.1225217521512151E-002
 Born           2   5.0821259615386657E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4762866853555541     
 Born           1   2.1225217521515804E-002
 Born           2   5.0821259614201712E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7383258918503786     
 Born           1   2.1701884643301094E-002
 Born           2   5.1533082837428360E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.0345953304589210     
 Born           1   2.1225217521515630E-002
 Born           2   5.0821259615004252E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4762866853555443     
 Born           1   2.1225217521515575E-002
 Born           2   5.0821259610023203E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.0345924659301260     
 Born           1   2.1701884643302423E-002
 Born           2   5.1533082841058709E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7379607944926774     
 Born           1   2.1225217521518069E-002
 Born           2   5.0821259610288318E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4762866853555705     
 Born           1   2.1225217521526462E-002
 Born           2   5.0821259608294145E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5519620034448447     
 Born           1   2.1225217521513524E-002
 Born           2   5.0821259611968486E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7383258918503748     
 Born           1   2.1701884643306017E-002
 Born           2   5.1533082837908716E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   317.66032740159517     
 Born           1   1.4258923329366378E-002
 Born           2   1.9376832118778879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   308.09306295683916     
 Born           1   2.1029565586188414E-002
 Born           2   5.0048499929148161E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6938400191439855     
 Born           1   2.0570508314196538E-002
 Born           2   4.9342788239631108E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5128934160221774     
 Born           1   2.0570508314203421E-002
 Born           2   4.9342788237047752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3880334519975288     
 Born           1   2.0570508314208907E-002
 Born           2   4.9342788240559565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6941934338671560     
 Born           1   2.1029565586182696E-002
 Born           2   5.0048499929258499E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9586292723624923     
 Born           1   2.0570508314209146E-002
 Born           2   4.9342788240058168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3880334519975159     
 Born           1   2.0570508314205031E-002
 Born           2   4.9342788239255737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9586263489480320     
 Born           1   2.1029565586186429E-002
 Born           2   5.0048499930305323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6938400191439928     
 Born           1   2.0570508314199463E-002
 Born           2   4.9342788242794383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3880334519975386     
 Born           1   2.0570508314201437E-002
 Born           2   4.9342788237285233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5128934160221652     
 Born           1   2.0570508314204747E-002
 Born           2   4.9342788238339085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6941934338671480     
 Born           1   2.1029565586183303E-002
 Born           2   5.0048499929046002E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   419.19649221809811     
 Born           1   1.4258923329366378E-002
 Born           2   1.9376832118778879E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   308.09306295683916     
 Born           1   2.1029565586188414E-002
 Born           2   5.0048499929148161E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6938400191439855     
 Born           1   2.0570508314196538E-002
 Born           2   4.9342788239631108E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5128934160221774     
 Born           1   2.0570508314203421E-002
 Born           2   4.9342788237047752E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.3880334519975288     
 Born           1   2.0570508314208907E-002
 Born           2   4.9342788240559565E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6941934338671560     
 Born           1   2.1029565586182696E-002
 Born           2   5.0048499929258499E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9586292723624923     
 Born           1   2.0570508314209146E-002
 Born           2   4.9342788240058168E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.3880334519975159     
 Born           1   2.0570508314205031E-002
 Born           2   4.9342788239255737E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9586263489480320     
 Born           1   2.1029565586186429E-002
 Born           2   5.0048499930305323E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6938400191439928     
 Born           1   2.0570508314199463E-002
 Born           2   4.9342788242794383E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.3880334519975386     
 Born           1   2.0570508314201437E-002
 Born           2   4.9342788237285233E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5128934160221652     
 Born           1   2.0570508314204747E-002
 Born           2   4.9342788238339085E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6941934338671480     
 Born           1   2.1029565586183303E-002
 Born           2   5.0048499929046002E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   309.62211357402924     
 Born           1   1.4239416754372260E-002
 Born           2   1.9358432493271861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   304.24624371705289     
 Born           1   2.0652361710595875E-002
 Born           2   4.9202124325237511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6685001725330459     
 Born           1   2.0203405211892237E-002
 Born           2   4.8500455450130816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4904445202325183     
 Born           1   2.0203405211895214E-002
 Born           2   4.8500455450951035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3373471256878515     
 Born           1   2.0203405211901344E-002
 Born           2   4.8500455453922542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6688469541829651     
 Born           1   2.0652361710594386E-002
 Born           2   4.9202124327250732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9149658647077317     
 Born           1   2.0203405211895880E-002
 Born           2   4.8500455453638921E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3373471256878400     
 Born           1   2.0203405211895308E-002
 Born           2   4.8500455451862768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9149629115489515     
 Born           1   2.0652361710594203E-002
 Born           2   4.9202124324593624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6685001725330557     
 Born           1   2.0203405211898680E-002
 Born           2   4.8500455450985309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3373471256878644     
 Born           1   2.0203405211909907E-002
 Born           2   4.8500455448009229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4904445202325090     
 Born           1   2.0203405211902371E-002
 Born           2   4.8500455442372407E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6688469541829565     
 Born           1   2.0652361710595264E-002
 Born           2   4.9202124323635751E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   418.33558630516410     
 Born           1   1.4239416754372260E-002
 Born           2   1.9358432493271861E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   304.24624371705289     
 Born           1   2.0652361710595875E-002
 Born           2   4.9202124325237511E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6685001725330459     
 Born           1   2.0203405211892237E-002
 Born           2   4.8500455450130816E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4904445202325183     
 Born           1   2.0203405211895214E-002
 Born           2   4.8500455450951035E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.3373471256878515     
 Born           1   2.0203405211901344E-002
 Born           2   4.8500455453922542E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6688469541829651     
 Born           1   2.0652361710594386E-002
 Born           2   4.9202124327250732E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9149658647077317     
 Born           1   2.0203405211895880E-002
 Born           2   4.8500455453638921E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.3373471256878400     
 Born           1   2.0203405211895308E-002
 Born           2   4.8500455451862768E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9149629115489515     
 Born           1   2.0652361710594203E-002
 Born           2   4.9202124324593624E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6685001725330557     
 Born           1   2.0203405211898680E-002
 Born           2   4.8500455450985309E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.3373471256878644     
 Born           1   2.0203405211909907E-002
 Born           2   4.8500455448009229E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4904445202325090     
 Born           1   2.0203405211902371E-002
 Born           2   4.8500455442372407E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6688469541829565     
 Born           1   2.0652361710595264E-002
 Born           2   4.9202124323635751E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   309.54546655064786     
 Born           1   1.4166882577615444E-002
 Born           2   1.9291718324826754E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   289.39116634391451     
 Born           1   1.9245861520402658E-002
 Born           2   4.5959728963946421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5703075505568052     
 Born           1   1.8836011768535939E-002
 Born           2   4.5276963619461384E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4033915332099014     
 Born           1   1.8836011768540453E-002
 Born           2   4.5276963619955001E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1409366302968458     
 Born           1   1.8836011768540200E-002
 Born           2   4.5276963618420895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5706290808224426     
 Born           1   1.9245861520404490E-002
 Born           2   4.5959728964818967E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7455690479499588     
 Born           1   1.8836011768541185E-002
 Born           2   4.5276963622853785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1409366302968378     
 Born           1   1.8836011768535148E-002
 Born           2   4.5276963624173801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7455660035973275     
 Born           1   1.9245861520407123E-002
 Born           2   4.5959728962992926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5703075505568107     
 Born           1   1.8836011768537855E-002
 Born           2   4.5276963620142520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1409366302968560     
 Born           1   1.8836011768536887E-002
 Born           2   4.5276963621724032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4033915332098932     
 Born           1   1.8836011768534475E-002
 Born           2   4.5276963622983055E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5706290808224352     
 Born           1   1.9245861520406901E-002
 Born           2   4.5959728965160572E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   415.13640415554511     
 Born           1   1.4166882577615444E-002
 Born           2   1.9291718324826754E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   289.39116634391451     
 Born           1   1.9245861520402658E-002
 Born           2   4.5959728963946421E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5703075505568052     
 Born           1   1.8836011768535939E-002
 Born           2   4.5276963619461384E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4033915332099014     
 Born           1   1.8836011768540453E-002
 Born           2   4.5276963619955001E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1409366302968458     
 Born           1   1.8836011768540200E-002
 Born           2   4.5276963618420895E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5706290808224426     
 Born           1   1.9245861520404490E-002
 Born           2   4.5959728964818967E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7455690479499588     
 Born           1   1.8836011768541185E-002
 Born           2   4.5276963622853785E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1409366302968378     
 Born           1   1.8836011768535148E-002
 Born           2   4.5276963624173801E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7455660035973275     
 Born           1   1.9245861520407123E-002
 Born           2   4.5959728962992926E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5703075505568107     
 Born           1   1.8836011768537855E-002
 Born           2   4.5276963620142520E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1409366302968560     
 Born           1   1.8836011768536887E-002
 Born           2   4.5276963621724032E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4033915332098932     
 Born           1   1.8836011768534475E-002
 Born           2   4.5276963622983055E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5706290808224352     
 Born           1   1.9245861520406901E-002
 Born           2   4.5959728965160572E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   302.72341138379352     
 Born           1   1.3933450209312751E-002
 Born           2   1.9084513546721907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   240.52040467988238     
 Born           1   1.5136094463781492E-002
 Born           2   3.5565411567062402E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2454214967541701     
 Born           1   1.4855981995155584E-002
 Born           2   3.4975932808715622E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1148239128847692     
 Born           1   1.4855981995154574E-002
 Born           2   3.4975932805683190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4910848639729712     
 Born           1   1.4855981995155663E-002
 Born           2   3.4975932805560770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2456633684803871     
 Born           1   1.5136094463780593E-002
 Born           2   3.5565411568267831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1833763792138043     
 Born           1   1.4855981995157275E-002
 Born           2   3.4975932806251732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4910848639729641     
 Born           1   1.4855981995162798E-002
 Born           2   3.4975932806923754E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1833732400105395     
 Born           1   1.5136094463779066E-002
 Born           2   3.5565411569554901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2454214967541737     
 Born           1   1.4855981995155651E-002
 Born           2   3.4975932806672491E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4910848639729801     
 Born           1   1.4855981995159414E-002
 Born           2   3.4975932806932367E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1148239128847601     
 Born           1   1.4855981995157197E-002
 Born           2   3.4975932805987410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2456633684803800     
 Born           1   1.5136094463776093E-002
 Born           2   3.5565411568892528E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   404.83360994057415     
 Born           1   1.3933450209312751E-002
 Born           2   1.9084513546721907E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   240.52040467988238     
 Born           1   1.5136094463781492E-002
 Born           2   3.5565411567062402E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2454214967541701     
 Born           1   1.4855981995155584E-002
 Born           2   3.4975932808715622E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1148239128847692     
 Born           1   1.4855981995154574E-002
 Born           2   3.4975932805683190E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.4910848639729712     
 Born           1   1.4855981995155663E-002
 Born           2   3.4975932805560770E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2456633684803871     
 Born           1   1.5136094463780593E-002
 Born           2   3.5565411568267831E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1833763792138043     
 Born           1   1.4855981995157275E-002
 Born           2   3.4975932806251732E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.4910848639729641     
 Born           1   1.4855981995162798E-002
 Born           2   3.4975932806923754E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1833732400105395     
 Born           1   1.5136094463779066E-002
 Born           2   3.5565411569554901E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2454214967541737     
 Born           1   1.4855981995155651E-002
 Born           2   3.4975932806672491E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.4910848639729801     
 Born           1   1.4855981995159414E-002
 Born           2   3.4975932806932367E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1148239128847601     
 Born           1   1.4855981995157197E-002
 Born           2   3.4975932805987410E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2456633684803800     
 Born           1   1.5136094463776093E-002
 Born           2   3.5565411568892528E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   247.35824718204478     
 Born           1   1.3696344149506701E-002
 Born           2   1.8868957849138167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   197.38651454099343     
 Born           1   1.2213266927772347E-002
 Born           2   2.6762520471431442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95832806350979305     
 Born           1   1.2046524418847611E-002
 Born           2   2.6295349870105901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.85927295703864626     
 Born           1   1.2046524418848270E-002
 Born           2   2.6295349870635066E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9168316421933440     
 Born           1   1.2046524418850069E-002
 Born           2   2.6295349869337242E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95850358015429171     
 Born           1   1.2213266927768095E-002
 Born           2   2.6762520471199141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6848159704599470     
 Born           1   1.2046524418849592E-002
 Born           2   2.6295349870879445E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9168316421933289     
 Born           1   1.2046524418838932E-002
 Born           2   2.6295349877176891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6848129601245709     
 Born           1   1.2213266927769409E-002
 Born           2   2.6762520471487139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95832806350979594     
 Born           1   1.2046524418840795E-002
 Born           2   2.6295349874401943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9168316421933391     
 Born           1   1.2046524418841483E-002
 Born           2   2.6295349873181162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.85927295703863527     
 Born           1   1.2046524418839796E-002
 Born           2   2.6295349873200705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95850358015428305     
 Born           1   1.2213266927771315E-002
 Born           2   2.6762520471381819E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   394.38133012072643     
 Born           1   1.3696344149506701E-002
 Born           2   1.8868957849138167E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   197.38651454099343     
 Born           1   1.2213266927772347E-002
 Born           2   2.6762520471431442E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.95832806350979305     
 Born           1   1.2046524418847611E-002
 Born           2   2.6295349870105901E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.85927295703864626     
 Born           1   1.2046524418848270E-002
 Born           2   2.6295349870635066E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.9168316421933440     
 Born           1   1.2046524418850069E-002
 Born           2   2.6295349869337242E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.95850358015429171     
 Born           1   1.2213266927768095E-002
 Born           2   2.6762520471199141E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.6848159704599470     
 Born           1   1.2046524418849592E-002
 Born           2   2.6295349870879445E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.9168316421933289     
 Born           1   1.2046524418838932E-002
 Born           2   2.6295349877176891E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.6848129601245709     
 Born           1   1.2213266927769409E-002
 Born           2   2.6762520471487139E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.95832806350979594     
 Born           1   1.2046524418840795E-002
 Born           2   2.6295349874401943E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.9168316421933391     
 Born           1   1.2046524418841483E-002
 Born           2   2.6295349873181162E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.85927295703863527     
 Born           1   1.2046524418839796E-002
 Born           2   2.6295349873200705E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.95850358015428305     
 Born           1   1.2213266927771315E-002
 Born           2   2.6762520471381819E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   194.95877967995247     
 Born           1   1.3595142993780500E-002
 Born           2   1.8724444087875769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   199.45885569206004     
 Born           1   1.1310381740395916E-002
 Born           2   2.5109614147117879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.91932092355654504     
 Born           1   1.1168943118492139E-002
 Born           2   2.4616836437728145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.82514539606689663     
 Born           1   1.1168943118488910E-002
 Born           2   2.4616836438718550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8388034147807404     
 Born           1   1.1168943118495978E-002
 Born           2   2.4616836437693721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.91948249266241167     
 Born           1   1.1310381740395623E-002
 Born           2   2.5109614147512955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6191852987913971     
 Born           1   1.1168943118496531E-002
 Born           2   2.4616836440361672E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8388034147807226     
 Born           1   1.1168943118496233E-002
 Born           2   2.4616836435694530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6191820256937799     
 Born           1   1.1310381740397854E-002
 Born           2   2.5109614148153499E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.91932092355653927     
 Born           1   1.1168943118490846E-002
 Born           2   2.4616836435472794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8388034147807304     
 Born           1   1.1168943118494999E-002
 Born           2   2.4616836436402209E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.82514539606688153     
 Born           1   1.1168943118494715E-002
 Born           2   2.4616836434065662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.91948249266240267     
 Born           1   1.1310381740390727E-002
 Born           2   2.5109614146919755E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   390.35401380849839     
 Born           1   1.3595142993780500E-002
 Born           2   1.8724444087875769E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   199.45885569206004     
 Born           1   1.1310381740395916E-002
 Born           2   2.5109614147117879E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.91932092355654504     
 Born           1   1.1168943118492139E-002
 Born           2   2.4616836437728145E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.82514539606689663     
 Born           1   1.1168943118488910E-002
 Born           2   2.4616836438718550E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.8388034147807404     
 Born           1   1.1168943118495978E-002
 Born           2   2.4616836437693721E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.91948249266241167     
 Born           1   1.1310381740395623E-002
 Born           2   2.5109614147512955E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.6191852987913971     
 Born           1   1.1168943118496531E-002
 Born           2   2.4616836440361672E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.8388034147807226     
 Born           1   1.1168943118496233E-002
 Born           2   2.4616836435694530E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.6191820256937799     
 Born           1   1.1310381740397854E-002
 Born           2   2.5109614148153499E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.91932092355653927     
 Born           1   1.1168943118490846E-002
 Born           2   2.4616836435472794E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.8388034147807304     
 Born           1   1.1168943118494999E-002
 Born           2   2.4616836436402209E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.82514539606688153     
 Born           1   1.1168943118494715E-002
 Born           2   2.4616836434065662E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.91948249266240267     
 Born           1   1.1310381740390727E-002
 Born           2   2.5109614146919755E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   193.97881531890735     
 Born           1   1.3507820162511156E-002
 Born           2   1.8548961329300252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   222.23430001344312     
 Born           1   1.0329619424200886E-002
 Born           2   2.5230345045634829E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95895945812424910     
 Born           1   1.0196475178740535E-002
 Born           2   2.4613243851862839E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.86181354816317768     
 Born           1   1.0196475178742797E-002
 Born           2   2.4613243850936388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9180782474060460     
 Born           1   1.0196475178743251E-002
 Born           2   2.4613243853434576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95911879050369497     
 Born           1   1.0329619424198076E-002
 Born           2   2.5230345048042449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6928904630986035     
 Born           1   1.0196475178742911E-002
 Born           2   2.4613243851494444E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9180782474060227     
 Born           1   1.0196475178749461E-002
 Born           2   2.4613243852157457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6928865307838135     
 Born           1   1.0329619424200537E-002
 Born           2   2.5230345046614752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95895945812424677     
 Born           1   1.0196475178746155E-002
 Born           2   2.4613243851053563E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9180782474060343     
 Born           1   1.0196475178740876E-002
 Born           2   2.4613243853333596E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.86181354816315692     
 Born           1   1.0196475178737544E-002
 Born           2   2.4613243852687144E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95911879050368787     
 Born           1   1.0329619424196931E-002
 Born           2   2.5230345045908031E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   387.34186823182125     
 Born           1   1.3507820162511156E-002
 Born           2   1.8548961329300252E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   222.23430001344312     
 Born           1   1.0329619424200886E-002
 Born           2   2.5230345045634829E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.95895945812424910     
 Born           1   1.0196475178740535E-002
 Born           2   2.4613243851862839E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.86181354816317768     
 Born           1   1.0196475178742797E-002
 Born           2   2.4613243850936388E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.9180782474060460     
 Born           1   1.0196475178743251E-002
 Born           2   2.4613243853434576E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.95911879050369497     
 Born           1   1.0329619424198076E-002
 Born           2   2.5230345048042449E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.6928904630986035     
 Born           1   1.0196475178742911E-002
 Born           2   2.4613243851494444E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.9180782474060227     
 Born           1   1.0196475178749461E-002
 Born           2   2.4613243852157457E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.6928865307838135     
 Born           1   1.0329619424200537E-002
 Born           2   2.5230345046614752E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.95895945812424677     
 Born           1   1.0196475178746155E-002
 Born           2   2.4613243851053563E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.9180782474060343     
 Born           1   1.0196475178740876E-002
 Born           2   2.4613243853333596E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.86181354816315692     
 Born           1   1.0196475178737544E-002
 Born           2   2.4613243852687144E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.95911879050368787     
 Born           1   1.0329619424196931E-002
 Born           2   2.5230345045908031E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   217.40642100591609     
 Born           1   1.3429393398325582E-002
 Born           2   1.8391111645055550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   246.43387580711641     
 Born           1   9.1078613671194460E-003
 Born           2   2.5375581515555602E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0020716468152757     
 Born           1   8.9843939125285096E-003
 Born           2   2.4619075967276268E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.90163345991902355     
 Born           1   8.9843939125280846E-003
 Born           2   2.4619075967820667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0043006943494652     
 Born           1   8.9843939125282737E-003
 Born           2   2.4619075964401317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0022290484929812     
 Born           1   9.1078613671190228E-003
 Born           2   2.5375581515136693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7728324860943390     
 Born           1   8.9843939125302304E-003
 Born           2   2.4619075967842506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0043006943494488     
 Born           1   8.9843939125245787E-003
 Born           2   2.4619075968057368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7728278668658783     
 Born           1   9.1078613671188025E-003
 Born           2   2.5375581515325883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0020716468152757     
 Born           1   8.9843939125227174E-003
 Born           2   2.4619075968416764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0043006943494626     
 Born           1   8.9843939125244972E-003
 Born           2   2.4619075966418573E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.90163345991900656     
 Born           1   8.9843939125218986E-003
 Born           2   2.4619075967720012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0022290484929712     
 Born           1   9.1078613671160356E-003
 Born           2   2.5375581512227325E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   384.70579360733552     
 Born           1   1.3429393398325582E-002
 Born           2   1.8391111645055550E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   246.43387580711641     
 Born           1   9.1078613671194460E-003
 Born           2   2.5375581515555602E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0020716468152757     
 Born           1   8.9843939125285096E-003
 Born           2   2.4619075967276268E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.90163345991902355     
 Born           1   8.9843939125280846E-003
 Born           2   2.4619075967820667E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0043006943494652     
 Born           1   8.9843939125282737E-003
 Born           2   2.4619075964401317E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0022290484929812     
 Born           1   9.1078613671190228E-003
 Born           2   2.5375581515136693E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.7728324860943390     
 Born           1   8.9843939125302304E-003
 Born           2   2.4619075967842506E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0043006943494488     
 Born           1   8.9843939125245787E-003
 Born           2   2.4619075968057368E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.7728278668658783     
 Born           1   9.1078613671188025E-003
 Born           2   2.5375581515325883E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0020716468152757     
 Born           1   8.9843939125227174E-003
 Born           2   2.4619075968416764E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0043006943494626     
 Born           1   8.9843939125244972E-003
 Born           2   2.4619075966418573E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.90163345991900656     
 Born           1   8.9843939125218986E-003
 Born           2   2.4619075967720012E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0022290484929712     
 Born           1   9.1078613671160356E-003
 Born           2   2.5375581512227325E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   242.33536762137444     
 Born           1   1.3362047166259298E-002
 Born           2   1.8255736713414195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   271.02575227524437     
 Born           1   7.6013223727853805E-003
 Born           2   2.5539382239935458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0464198271287231     
 Born           1   7.4883139980959851E-003
 Born           2   2.4838737260081935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.94253719792574553     
 Born           1   7.4883139980986418E-003
 Born           2   2.4838737259505363E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0929955436113019     
 Born           1   7.4883139980988769E-003
 Born           2   2.4838737264168425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0465757171502890     
 Born           1   7.6013223727868402E-003
 Born           2   2.5539382240320959E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8548581050865698     
 Born           1   7.4883139981025996E-003
 Born           2   2.4838737261498276E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0929955436112877     
 Born           1   7.4883139981034956E-003
 Born           2   2.4838737259875662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8548528072556099     
 Born           1   7.6013223727854542E-003
 Born           2   2.5539382240319800E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0464198271287226     
 Born           1   7.4883139981025276E-003
 Born           2   2.4838737262144569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0929955436113032     
 Born           1   7.4883139981021035E-003
 Born           2   2.4838737262746145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.94253719792572599     
 Born           1   7.4883139981045017E-003
 Born           2   2.4838737264207589E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0465757171502743     
 Born           1   7.6013223727851029E-003
 Born           2   2.5539382239274206E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   382.74596546941262     
 Born           1   1.3362047166259298E-002
 Born           2   1.8255736713414195E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   271.02575227524437     
 Born           1   7.6013223727853805E-003
 Born           2   2.5539382239935458E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0464198271287231     
 Born           1   7.4883139980959851E-003
 Born           2   2.4838737260081935E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.94253719792574553     
 Born           1   7.4883139980986418E-003
 Born           2   2.4838737259505363E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0929955436113019     
 Born           1   7.4883139980988769E-003
 Born           2   2.4838737264168425E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0465757171502890     
 Born           1   7.6013223727868402E-003
 Born           2   2.5539382240320959E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.8548581050865698     
 Born           1   7.4883139981025996E-003
 Born           2   2.4838737261498276E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0929955436112877     
 Born           1   7.4883139981034956E-003
 Born           2   2.4838737259875662E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.8548528072556099     
 Born           1   7.6013223727854542E-003
 Born           2   2.5539382240319800E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0464198271287226     
 Born           1   7.4883139981025276E-003
 Born           2   2.4838737262144569E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0929955436113032     
 Born           1   7.4883139981021035E-003
 Born           2   2.4838737262746145E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.94253719792572599     
 Born           1   7.4883139981045017E-003
 Born           2   2.4838737264207589E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0465757171502743     
 Born           1   7.6013223727851029E-003
 Born           2   2.5539382239274206E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   267.74180146386146     
 Born           1   1.3307777689864042E-002
 Born           2   1.8147320596377673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   294.26764350993164     
 Born           1   5.7858365016744068E-003
 Born           2   2.6702507791518272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0880532404806857     
 Born           1   5.6815893492909121E-003
 Born           2   2.6129840049944161E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.98088979873920334     
 Born           1   5.6815893492924057E-003
 Born           2   2.6129840053597983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1762613408081877     
 Born           1   5.6815893492906944E-003
 Born           2   2.6129840051051575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0882081007100572     
 Born           1   5.7858365016731769E-003
 Born           2   2.6702507788864379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9316925177796478     
 Born           1   5.6815893492891930E-003
 Born           2   2.6129840049920054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1762613408081664     
 Born           1   5.6815893492942193E-003
 Born           2   2.6129840058765721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9316866055588198     
 Born           1   5.7858365016739584E-003
 Born           2   2.6702507790303522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0880532404806837     
 Born           1   5.6815893492922443E-003
 Born           2   2.6129840052446787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1762613408081832     
 Born           1   5.6815893492933624E-003
 Born           2   2.6129840052264390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.98088979873918414     
 Born           1   5.6815893492965924E-003
 Born           2   2.6129840053515163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0882081007100435     
 Born           1   5.7858365016744658E-003
 Born           2   2.6702507788656276E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   381.08420199608167     
 Born           1   1.3307777689864042E-002
 Born           2   1.8147320596377673E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   294.26764350993164     
 Born           1   5.7858365016744068E-003
 Born           2   2.6702507791518272E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0880532404806857     
 Born           1   5.6815893492909121E-003
 Born           2   2.6129840049944161E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.98088979873920334     
 Born           1   5.6815893492924057E-003
 Born           2   2.6129840053597983E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1762613408081877     
 Born           1   5.6815893492906944E-003
 Born           2   2.6129840051051575E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0882081007100572     
 Born           1   5.7858365016731769E-003
 Born           2   2.6702507788864379E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9316925177796478     
 Born           1   5.6815893492891930E-003
 Born           2   2.6129840049920054E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1762613408081664     
 Born           1   5.6815893492942193E-003
 Born           2   2.6129840058765721E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9316866055588198     
 Born           1   5.7858365016739584E-003
 Born           2   2.6702507790303522E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0880532404806837     
 Born           1   5.6815893492922443E-003
 Born           2   2.6129840052446787E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1762613408081832     
 Born           1   5.6815893492933624E-003
 Born           2   2.6129840052264390E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.98088979873918414     
 Born           1   5.6815893492965924E-003
 Born           2   2.6129840053515163E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0882081007100435     
 Born           1   5.7858365016744658E-003
 Born           2   2.6702507788656276E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   291.88559280247665     
 Born           1   1.3268227765029688E-002
 Born           2   1.8069610907866452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   313.73112613997529     
 Born           1   4.4255017225365238E-003
 Born           2   2.7748100673281373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1213922707023221     
 Born           1   4.7698196558071861E-003
 Born           2   2.7150487534816598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0115705289249168     
 Born           1   4.7698196558070101E-003
 Born           2   2.7150487530315414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2429388322771091     
 Born           1   4.7698196558073587E-003
 Born           2   2.7150487534901433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1215465617245894     
 Born           1   4.4255017225343684E-003
 Born           2   2.7748100671632891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9931078483877607     
 Born           1   4.7698196558071965E-003
 Born           2   2.7150487531457580E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2429388322770873     
 Born           1   4.7698196558071618E-003
 Born           2   2.7150487528665231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9931014589172902     
 Born           1   4.4255017225341906E-003
 Born           2   2.7748100670709493E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1213922707023138     
 Born           1   4.7698196558076172E-003
 Born           2   2.7150487531329946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2429388322770909     
 Born           1   4.7698196558067984E-003
 Born           2   2.7150487531869170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0115705289248904     
 Born           1   4.7698196558070968E-003
 Born           2   2.7150487534007542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1215465617245690     
 Born           1   4.4255017225329945E-003
 Born           2   2.7748100672244757E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   379.95519399843806     
 Born           1   1.3268227765029688E-002
 Born           2   1.8069610907866452E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   313.73112613997529     
 Born           1   4.4255017225365238E-003
 Born           2   2.7748100673281373E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1213922707023221     
 Born           1   4.7698196558071861E-003
 Born           2   2.7150487534816598E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0115705289249168     
 Born           1   4.7698196558070101E-003
 Born           2   2.7150487530315414E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2429388322771091     
 Born           1   4.7698196558073587E-003
 Born           2   2.7150487534901433E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1215465617245894     
 Born           1   4.4255017225343684E-003
 Born           2   2.7748100671632891E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9931078483877607     
 Born           1   4.7698196558071965E-003
 Born           2   2.7150487531457580E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2429388322770873     
 Born           1   4.7698196558071618E-003
 Born           2   2.7150487528665231E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9931014589172902     
 Born           1   4.4255017225341906E-003
 Born           2   2.7748100670709493E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1213922707023138     
 Born           1   4.7698196558076172E-003
 Born           2   2.7150487531329946E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2429388322770909     
 Born           1   4.7698196558067984E-003
 Born           2   2.7150487531869170E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0115705289248904     
 Born           1   4.7698196558070968E-003
 Born           2   2.7150487534007542E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1215465617245690     
 Born           1   4.4255017225329945E-003
 Born           2   2.7748100672244757E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   312.32748340542770     
 Born           1   1.3244533311500073E-002
 Born           2   1.8025259973813603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   326.74690362501025     
 Born           1   4.2258443628078084E-003
 Born           2   2.8337050121442380E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1403796283790544     
 Born           1   4.8357505994814295E-003
 Born           2   2.7725424568765229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0290294364899986     
 Born           1   4.8357505994806160E-003
 Born           2   2.7725424566459582E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2809133375327444     
 Born           1   4.8357505994809881E-003
 Born           2   2.7725424569385027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1405337091711727     
 Born           1   4.2258443628028436E-003
 Born           2   2.8337050124541904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0280333922098106     
 Born           1   4.8357505994806819E-003
 Born           2   2.7725424567384914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2809133375327155     
 Born           1   4.8357505994809378E-003
 Born           2   2.7725424574473926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0280267375934780     
 Born           1   4.2258443628065499E-003
 Born           2   2.8337050120530139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1403796283790475     
 Born           1   4.8357505994811754E-003
 Born           2   2.7725424565908441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2809133375327164     
 Born           1   4.8357505994810999E-003
 Born           2   2.7725424576039006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0290294364899746     
 Born           1   4.8357505994815570E-003
 Born           2   2.7725424575719769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1405337091711492     
 Born           1   4.2258443628068630E-003
 Born           2   2.8337050119537260E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   379.48590858445260     
 Born           1   1.3244533311500073E-002
 Born           2   1.8025259973813603E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   326.74690362501025     
 Born           1   4.2258443628078084E-003
 Born           2   2.8337050121442380E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1403796283790544     
 Born           1   4.8357505994814295E-003
 Born           2   2.7725424568765229E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0290294364899986     
 Born           1   4.8357505994806160E-003
 Born           2   2.7725424566459582E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2809133375327444     
 Born           1   4.8357505994809881E-003
 Born           2   2.7725424569385027E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1405337091711727     
 Born           1   4.2258443628028436E-003
 Born           2   2.8337050124541904E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0280333922098106     
 Born           1   4.8357505994806819E-003
 Born           2   2.7725424567384914E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2809133375327155     
 Born           1   4.8357505994809378E-003
 Born           2   2.7725424574473926E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0280267375934780     
 Born           1   4.2258443628065499E-003
 Born           2   2.8337050120530139E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1403796283790475     
 Born           1   4.8357505994811754E-003
 Born           2   2.7725424565908441E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2809133375327164     
 Born           1   4.8357505994810999E-003
 Born           2   2.7725424576039006E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0290294364899746     
 Born           1   4.8357505994815570E-003
 Born           2   2.7725424575719769E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1405337091711492     
 Born           1   4.2258443628068630E-003
 Born           2   2.8337050119537260E-005
 end RHOVAL
10.11.2023 12:22:19:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:22:19:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.88720388
          p =  0.87630844
          d =  9.99296456
          ns   9.99296456
          -------------------
          TOT 11.75236556
   ==========================
      2   s =  0.70156484
          p =  0.67091379
          d =  9.58497228
          ns   9.58497228
          -------------------
          TOT 10.95219226
   ==========================
      3   s =  0.70156479
          p =  0.67090128
          d =  9.58497688
          ns   9.58497688
          -------------------
          TOT 10.95218436
   ==========================
      4   s =  0.70156479
          p =  0.67090128
          d =  9.58497688
          ns   9.58497688
          -------------------
          TOT 10.95218436
   ==========================
      5   s =  0.70156479
          p =  0.67090128
          d =  9.58497688
          ns   9.58497688
          -------------------
          TOT 10.95218436
   ==========================
      6   s =  0.70156484
          p =  0.67091379
          d =  9.58497228
          ns   9.58497228
          -------------------
          TOT 10.95219226
   ==========================
      7   s =  0.70156479
          p =  0.67090128
          d =  9.58497688
          ns   9.58497688
          -------------------
          TOT 10.95218436
   ==========================
      8   s =  0.70156479
          p =  0.67090128
          d =  9.58497688
          ns   9.58497688
          -------------------
          TOT 10.95218436
   ==========================
      9   s =  0.70156484
          p =  0.67091379
          d =  9.58497228
          ns   9.58497228
          -------------------
          TOT 10.95219226
   ==========================
     10   s =  0.70156479
          p =  0.67090128
          d =  9.58497688
          ns   9.58497688
          -------------------
          TOT 10.95218436
   ==========================
     11   s =  0.70156479
          p =  0.67090128
          d =  9.58497688
          ns   9.58497688
          -------------------
          TOT 10.95218436
   ==========================
     12   s =  0.70156479
          p =  0.67090128
          d =  9.58497688
          ns   9.58497688
          -------------------
          TOT 10.95218436
   ==========================
     13   s =  0.70156484
          p =  0.67091379
          d =  9.58497228
          ns   9.58497228
          -------------------
          TOT 10.95219226

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

10.11.2023 12:22:19:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:22:19:  >>>>>>>>>>>>>>>>>>>>> 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 12:22:19:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:19:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.752366
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.247634

  Atom    2 charge in wigner seitz cell =   28.952192
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047808

  Atom    3 charge in wigner seitz cell =   28.952184
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047816

  Atom    4 charge in wigner seitz cell =   28.952184
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047816

  Atom    5 charge in wigner seitz cell =   28.952184
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047816

  Atom    6 charge in wigner seitz cell =   28.952192
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047808

  Atom    7 charge in wigner seitz cell =   28.952184
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047816

  Atom    8 charge in wigner seitz cell =   28.952184
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047816

  Atom    9 charge in wigner seitz cell =   28.952192
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047808

  Atom   10 charge in wigner seitz cell =   28.952184
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047816

  Atom   11 charge in wigner seitz cell =   28.952184
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047816

  Atom   12 charge in wigner seitz cell =   28.952184
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047816

  Atom   13 charge in wigner seitz cell =   28.952192
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047808

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:22:19:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:19:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:19:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:19:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:22:19:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:19:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:19:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:19:  >>>>>>>>>>>>>>>>>>>>> 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 12:22:20:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:20:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:20:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:20:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:20:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:20:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  1.1486D-01
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.0677D-01
      rms-error for atom  2 :v+ + v- =  8.4940D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  9.9219D-02
      rms-error for atom  3 :v+ + v- =  8.4941D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  9.9221D-02
      rms-error for atom  4 :v+ + v- =  8.4941D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  9.9221D-02
      rms-error for atom  5 :v+ + v- =  8.4941D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  9.9221D-02
      rms-error for atom  6 :v+ + v- =  8.4940D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  9.9219D-02
      rms-error for atom  7 :v+ + v- =  8.4941D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  9.9221D-02
      rms-error for atom  8 :v+ + v- =  8.4941D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  9.9221D-02
      rms-error for atom  9 :v+ + v- =  8.4940D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  9.9219D-02
      rms-error for atom 10 :v+ + v- =  8.4941D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  9.9221D-02
      rms-error for atom 11 :v+ + v- =  8.4941D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  9.9221D-02
      rms-error for atom 12 :v+ + v- =  8.4941D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  9.9221D-02
      rms-error for atom 13 :v+ + v- =  8.4940D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  9.9219D-02
      ITERATION   3 average rms-error : v+ + v- =  1.3281D-01
10.11.2023 12:22:20:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:20:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   6.3890506283374749E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   6.3715087777411699E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   2.2696433799104541E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   5.6234218513072686E-017
 cutting pot. ispin           1 iatom           1 ilm           6 rms   1.7269061678294823E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   2.2081341941937421E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   2.8096363976775000E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   1.0083525675227177E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   6.5931690089658612E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   1.6010480566818848E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   4.9376766662272894E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   7.4891446213224482E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   1.8988347846383853E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   1.5146139944235070E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   2.2754301871881074E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   5.3478352589543302E-019
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.7793749627713133E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   8.1439796455072590E-018
 cutting pot. ispin           1 iatom           1 ilm          20 rms   6.6544834197215629E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   1.1461389737311876E-017
 cutting pot. ispin           1 iatom           1 ilm          23 rms   7.4748338173997467E-016
 cutting pot. ispin           1 iatom           1 ilm          24 rms   3.0606046554378316E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   2.1159552662556701E-016
 cutting pot. ispin           1 iatom           2 ilm           6 rms   4.2141999119866985E-017
 cutting pot. ispin           1 iatom           2 ilm           8 rms   2.0507340900163248E-016
 cutting pot. ispin           1 iatom           2 ilm           9 rms   5.4272586954020315E-017
 cutting pot. ispin           1 iatom           2 ilm          11 rms   7.0107877061885334E-018
 cutting pot. ispin           1 iatom           2 ilm          13 rms   2.3807393452050598E-017
 cutting pot. ispin           1 iatom           2 ilm          15 rms   7.9389279678836718E-017
 cutting pot. ispin           1 iatom           2 ilm          17 rms   2.1539395035442366E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   5.0322735769873590E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   3.8072182476507475E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   2.8177655880337374E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   7.7986230065047658E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   2.9287510586977473E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   2.0467876645768016E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   5.5834404718184725E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   1.7623190306787460E-016
 cutting pot. ispin           1 iatom           3 ilm           6 rms   7.1981303013414799E-017
 cutting pot. ispin           1 iatom           3 ilm          10 rms   5.7073014773637271E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   3.2431541714825026E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   3.6547212379862746E-017
 cutting pot. ispin           1 iatom           3 ilm          15 rms   6.3014400101420089E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   8.7356228290765300E-019
 cutting pot. ispin           1 iatom           3 ilm          18 rms   8.2994743341176037E-018
 cutting pot. ispin           1 iatom           3 ilm          19 rms   2.0295009824185076E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   4.8683430041966240E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   1.3459299848452827E-004
 cutting pot. ispin           1 iatom           3 ilm          23 rms   3.7582027353976090E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   3.5622061725391083E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   3.8189040662975114E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   1.4289228608913923E-016
 cutting pot. ispin           1 iatom           4 ilm           8 rms   1.3552825962936171E-016
 cutting pot. ispin           1 iatom           4 ilm          11 rms   3.4219949503553960E-018
 cutting pot. ispin           1 iatom           4 ilm          14 rms   4.4187055387347286E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   6.3014400101402818E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   4.5707380794531531E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   1.3162381711103873E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   3.5622061725412116E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   1.4723772377293389E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   1.3459299848520243E-004
 cutting pot. ispin           1 iatom           4 ilm          22 rms   6.1930938785578223E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   3.7582027353969845E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   1.3796979710522441E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   2.6344803958638931E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   7.7466126739100515E-017
 cutting pot. ispin           1 iatom           5 ilm           6 rms   4.6608716486507893E-017
 cutting pot. ispin           1 iatom           5 ilm          10 rms   2.2605929454439130E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   6.8588792913848444E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   3.3661643474285386E-017
 cutting pot. ispin           1 iatom           5 ilm          15 rms   6.3014400101419330E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   1.0501129573113525E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   5.9279659895871917E-018
 cutting pot. ispin           1 iatom           5 ilm          19 rms   1.0308238317259710E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   2.6730988929679638E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   1.3459299848452962E-004
 cutting pot. ispin           1 iatom           5 ilm          23 rms   3.7582027353974545E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   3.5622061725391484E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   4.3883388810093537E-018
 cutting pot. ispin           1 iatom           6 ilm           6 rms   2.4223066281711643E-017
 cutting pot. ispin           1 iatom           6 ilm           8 rms   3.5286127587834907E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   1.5037043199804121E-016
 cutting pot. ispin           1 iatom           6 ilm          11 rms   1.1695646354292329E-017
 cutting pot. ispin           1 iatom           6 ilm          13 rms   4.1324933347944491E-018
 cutting pot. ispin           1 iatom           6 ilm          15 rms   4.0180234434730404E-017
 cutting pot. ispin           1 iatom           6 ilm          17 rms   2.1486450734624298E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   5.8583738162872081E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   3.8072182476507540E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   2.0468790134122136E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   2.2663191760687724E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   5.1033425187731793E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   7.8495937671319971E-018
 cutting pot. ispin           1 iatom           7 ilm           4 rms   4.9203228723564175E-017
 cutting pot. ispin           1 iatom           7 ilm           5 rms   1.9061854544801096E-016
 cutting pot. ispin           1 iatom           7 ilm           8 rms   1.7167881502436474E-016
 cutting pot. ispin           1 iatom           7 ilm          11 rms   8.8295308611657124E-018
 cutting pot. ispin           1 iatom           7 ilm          14 rms   6.1882578232173902E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   6.3014400101401517E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   3.0620993604275043E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   1.5376185671376981E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   3.5622061725412268E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   2.0986140433887419E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   1.3459299848520373E-004
 cutting pot. ispin           1 iatom           7 ilm          22 rms   6.9748922486986916E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   3.7582027353969905E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   1.8536217611368167E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   4.3502859730927552E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   1.5256516172088746E-016
 cutting pot. ispin           1 iatom           8 ilm           8 rms   5.5982901483542130E-017
 cutting pot. ispin           1 iatom           8 ilm          11 rms   5.6173628113014233E-018
 cutting pot. ispin           1 iatom           8 ilm          14 rms   2.8548684920189050E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   6.3014400101407426E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   4.1609100349030011E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   9.2526425558819987E-019
 cutting pot. ispin           1 iatom           8 ilm          18 rms   3.5622061725412263E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   1.5284535507148620E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   1.3459299848520316E-004
 cutting pot. ispin           1 iatom           8 ilm          22 rms   5.5139481914505814E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   3.7582027353974480E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   7.3535657201162834E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   7.4964109348348876E-016
 cutting pot. ispin           1 iatom           9 ilm           6 rms   2.2609156415308106E-016
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.6486004655433686E-016
 cutting pot. ispin           1 iatom           9 ilm           9 rms   1.1530963388632717E-017
 cutting pot. ispin           1 iatom           9 ilm          11 rms   3.2745614992246728E-018
 cutting pot. ispin           1 iatom           9 ilm          13 rms   8.6415954481020288E-017
 cutting pot. ispin           1 iatom           9 ilm          15 rms   3.0213848275581732E-017
 cutting pot. ispin           1 iatom           9 ilm          17 rms   2.1467228418975483E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   2.2684924777972264E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   3.8072182476507269E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   9.9557877377966839E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   6.6013699266051897E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   3.1582163747061757E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.6690342186216064E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   4.2575082207176327E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   2.2378470396850806E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   1.7293394624219546E-016
 cutting pot. ispin           1 iatom          10 ilm          10 rms   6.8137343507380017E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   3.9270544598645108E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   4.3158384644105085E-017
 cutting pot. ispin           1 iatom          10 ilm          15 rms   6.3014400101414766E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   9.4046987257760248E-019
 cutting pot. ispin           1 iatom          10 ilm          18 rms   1.9485429227631231E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   2.4114379877197135E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   6.9786596711979991E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   1.3459299848452892E-004
 cutting pot. ispin           1 iatom          10 ilm          23 rms   3.7582027353972637E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   3.5622061725391142E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   9.6708631317880668E-018
 cutting pot. ispin           1 iatom          11 ilm           5 rms   6.9071650162905945E-017
 cutting pot. ispin           1 iatom          11 ilm           8 rms   5.6973710027783782E-017
 cutting pot. ispin           1 iatom          11 ilm          11 rms   5.4236152002922890E-018
 cutting pot. ispin           1 iatom          11 ilm          14 rms   6.3816166478122976E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   6.3014400101407393E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   1.4418919126957069E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   1.2529024687751553E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   3.5622061725412528E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   1.4932869767332084E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   1.3459299848520389E-004
 cutting pot. ispin           1 iatom          11 ilm          22 rms   2.7294372777475266E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   3.7582027353972463E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   8.8250830961173842E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   2.1119032727607163E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   7.0658241682947764E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   1.1537006809631349E-016
 cutting pot. ispin           1 iatom          12 ilm          10 rms   1.9149856261329477E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   7.9816691986970917E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   1.8814079227103457E-017
 cutting pot. ispin           1 iatom          12 ilm          15 rms   6.3014400101416392E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   7.3304880690051683E-019
 cutting pot. ispin           1 iatom          12 ilm          18 rms   1.4814925178617508E-017
 cutting pot. ispin           1 iatom          12 ilm          19 rms   9.3042037633825379E-018
 cutting pot. ispin           1 iatom          12 ilm          20 rms   4.2518968906836921E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   1.3459299848452859E-004
 cutting pot. ispin           1 iatom          12 ilm          23 rms   3.7582027353973287E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   3.5622061725391202E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   5.3435982894406984E-016
 cutting pot. ispin           1 iatom          13 ilm           6 rms   2.2535133855358380E-016
 cutting pot. ispin           1 iatom          13 ilm           8 rms   3.7037369729189677E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   1.8497694761625197E-016
 cutting pot. ispin           1 iatom          13 ilm          11 rms   3.2641092063443323E-018
 cutting pot. ispin           1 iatom          13 ilm          13 rms   6.1864907276328585E-017
 cutting pot. ispin           1 iatom          13 ilm          15 rms   6.0878548344126102E-017
 cutting pot. ispin           1 iatom          13 ilm          17 rms   2.1361226056828035E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   2.3399256519634303E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   3.8072182476507561E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   9.0736191093167735E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   2.1431517246461892E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   6.0084928496039082E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   7.7068823305805915E-018
10.11.2023 12:22:20:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:20:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:20:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:20:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1586.29417860 p =  -474.41742919

       valence  contribution :  s =    -0.39539741 p =    -0.24511735
                                d =    -5.75955472
                                ns      0.00171038
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -2067.10996689
                                   band energy per atom :   -6.3983590954

     coulomb  contribution :   0   1551.08595884  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00035520
     --------------------------------------------------------------------
     tot. coulomb contribution :   1551.08631405

     ex.-cor. contribution :   0   -138.31458882  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00214417
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -138.31244465

     eff. pot. contribution     :  -2937.25284029
     total double counting contribution                 :  -1524.47897089

   Total contribution of atom  1 = -3591.58893778
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.58058810 p =  -430.78557644

       valence  contribution :  s =    -0.26810860 p =    -0.18327562
                                d =    -1.93264102
                                ns      0.00194109
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.74824868
                                   band energy per atom :   -2.3820841386

     coulomb  contribution :   0   1429.81509059  1     -0.00023348
                               2      0.00001175  3      0.00000679
                               4      0.00033958
     --------------------------------------------------------------------
     tot. coulomb contribution :   1429.81521522

     ex.-cor. contribution :   0   -130.45332147  1     -0.00001098
                               2     -0.00000316  3      0.00000018
                               4      0.00255384
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.45078159

     eff. pot. contribution     :  -2705.07935629
     total double counting contribution                 :  -1405.71492266

   Total contribution of atom  2 = -3309.46317134
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.58058629 p =  -430.78557323

       valence  contribution :  s =    -0.26810482 p =    -0.18327062
                                d =    -1.93263736
                                ns      0.00194109
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.74823125
                                   band energy per atom :   -2.3820717200

     coulomb  contribution :   0   1429.81537386  1     -0.00023294
                               2      0.00001167  3      0.00000685
                               4      0.00033958
     --------------------------------------------------------------------
     tot. coulomb contribution :   1429.81549903

     ex.-cor. contribution :   0   -130.45333174  1     -0.00001094
                               2     -0.00000315  3      0.00000018
                               4      0.00255380
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.45079185

     eff. pot. contribution     :  -2705.07962844
     total double counting contribution                 :  -1405.71492126

   Total contribution of atom  3 = -3309.46315251
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.58058629 p =  -430.78557323

       valence  contribution :  s =    -0.26810482 p =    -0.18327062
                                d =    -1.93263736
                                ns      0.00194109
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.74823125
                                   band energy per atom :   -2.3820717200

     coulomb  contribution :   0   1429.81537386  1     -0.00023294
                               2      0.00001167  3      0.00000685
                               4      0.00033958
     --------------------------------------------------------------------
     tot. coulomb contribution :   1429.81549903

     ex.-cor. contribution :   0   -130.45333174  1     -0.00001094
                               2     -0.00000315  3      0.00000018
                               4      0.00255380
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.45079185

     eff. pot. contribution     :  -2705.07962844
     total double counting contribution                 :  -1405.71492126

   Total contribution of atom  4 = -3309.46315251
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.58058629 p =  -430.78557323

       valence  contribution :  s =    -0.26810482 p =    -0.18327062
                                d =    -1.93263736
                                ns      0.00194109
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.74823125
                                   band energy per atom :   -2.3820717200

     coulomb  contribution :   0   1429.81537386  1     -0.00023294
                               2      0.00001167  3      0.00000685
                               4      0.00033958
     --------------------------------------------------------------------
     tot. coulomb contribution :   1429.81549903

     ex.-cor. contribution :   0   -130.45333174  1     -0.00001094
                               2     -0.00000315  3      0.00000018
                               4      0.00255380
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.45079185

     eff. pot. contribution     :  -2705.07962844
     total double counting contribution                 :  -1405.71492126

   Total contribution of atom  5 = -3309.46315251
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.58058810 p =  -430.78557644

       valence  contribution :  s =    -0.26810860 p =    -0.18327562
                                d =    -1.93264102
                                ns      0.00194109
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.74824868
                                   band energy per atom :   -2.3820841386

     coulomb  contribution :   0   1429.81509059  1     -0.00023348
                               2      0.00001175  3      0.00000679
                               4      0.00033958
     --------------------------------------------------------------------
     tot. coulomb contribution :   1429.81521522

     ex.-cor. contribution :   0   -130.45332147  1     -0.00001098
                               2     -0.00000316  3      0.00000018
                               4      0.00255384
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.45078159

     eff. pot. contribution     :  -2705.07935629
     total double counting contribution                 :  -1405.71492266

   Total contribution of atom  6 = -3309.46317134
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.58058629 p =  -430.78557323

       valence  contribution :  s =    -0.26810482 p =    -0.18327062
                                d =    -1.93263736
                                ns      0.00194109
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.74823125
                                   band energy per atom :   -2.3820717200

     coulomb  contribution :   0   1429.81537386  1     -0.00023294
                               2      0.00001167  3      0.00000685
                               4      0.00033958
     --------------------------------------------------------------------
     tot. coulomb contribution :   1429.81549903

     ex.-cor. contribution :   0   -130.45333174  1     -0.00001094
                               2     -0.00000315  3      0.00000018
                               4      0.00255380
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.45079185

     eff. pot. contribution     :  -2705.07962844
     total double counting contribution                 :  -1405.71492126

   Total contribution of atom  7 = -3309.46315251
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.58058629 p =  -430.78557323

       valence  contribution :  s =    -0.26810482 p =    -0.18327062
                                d =    -1.93263736
                                ns      0.00194109
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.74823125
                                   band energy per atom :   -2.3820717200

     coulomb  contribution :   0   1429.81537386  1     -0.00023294
                               2      0.00001167  3      0.00000685
                               4      0.00033958
     --------------------------------------------------------------------
     tot. coulomb contribution :   1429.81549903

     ex.-cor. contribution :   0   -130.45333174  1     -0.00001094
                               2     -0.00000315  3      0.00000018
                               4      0.00255380
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.45079185

     eff. pot. contribution     :  -2705.07962844
     total double counting contribution                 :  -1405.71492126

   Total contribution of atom  8 = -3309.46315251
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.58058810 p =  -430.78557644

       valence  contribution :  s =    -0.26810860 p =    -0.18327562
                                d =    -1.93264102
                                ns      0.00194109
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.74824868
                                   band energy per atom :   -2.3820841386

     coulomb  contribution :   0   1429.81509059  1     -0.00023348
                               2      0.00001175  3      0.00000679
                               4      0.00033958
     --------------------------------------------------------------------
     tot. coulomb contribution :   1429.81521522

     ex.-cor. contribution :   0   -130.45332147  1     -0.00001098
                               2     -0.00000316  3      0.00000018
                               4      0.00255384
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.45078159

     eff. pot. contribution     :  -2705.07935629
     total double counting contribution                 :  -1405.71492266

   Total contribution of atom  9 = -3309.46317134
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.58058629 p =  -430.78557323

       valence  contribution :  s =    -0.26810482 p =    -0.18327062
                                d =    -1.93263736
                                ns      0.00194109
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.74823125
                                   band energy per atom :   -2.3820717200

     coulomb  contribution :   0   1429.81537386  1     -0.00023294
                               2      0.00001167  3      0.00000685
                               4      0.00033958
     --------------------------------------------------------------------
     tot. coulomb contribution :   1429.81549903

     ex.-cor. contribution :   0   -130.45333174  1     -0.00001094
                               2     -0.00000315  3      0.00000018
                               4      0.00255380
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.45079185

     eff. pot. contribution     :  -2705.07962844
     total double counting contribution                 :  -1405.71492126

   Total contribution of atom 10 = -3309.46315251
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.58058629 p =  -430.78557323

       valence  contribution :  s =    -0.26810482 p =    -0.18327062
                                d =    -1.93263736
                                ns      0.00194109
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.74823125
                                   band energy per atom :   -2.3820717200

     coulomb  contribution :   0   1429.81537386  1     -0.00023294
                               2      0.00001167  3      0.00000685
                               4      0.00033958
     --------------------------------------------------------------------
     tot. coulomb contribution :   1429.81549903

     ex.-cor. contribution :   0   -130.45333174  1     -0.00001094
                               2     -0.00000315  3      0.00000018
                               4      0.00255380
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.45079185

     eff. pot. contribution     :  -2705.07962844
     total double counting contribution                 :  -1405.71492126

   Total contribution of atom 11 = -3309.46315251
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.58058629 p =  -430.78557323

       valence  contribution :  s =    -0.26810482 p =    -0.18327062
                                d =    -1.93263736
                                ns      0.00194109
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.74823125
                                   band energy per atom :   -2.3820717200

     coulomb  contribution :   0   1429.81537386  1     -0.00023294
                               2      0.00001167  3      0.00000685
                               4      0.00033958
     --------------------------------------------------------------------
     tot. coulomb contribution :   1429.81549903

     ex.-cor. contribution :   0   -130.45333174  1     -0.00001094
                               2     -0.00000315  3      0.00000018
                               4      0.00255380
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.45079185

     eff. pot. contribution     :  -2705.07962844
     total double counting contribution                 :  -1405.71492126

   Total contribution of atom 12 = -3309.46315251
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.58058810 p =  -430.78557644

       valence  contribution :  s =    -0.26810860 p =    -0.18327562
                                d =    -1.93264102
                                ns      0.00194109
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.74824868
                                   band energy per atom :   -2.3820841386

     coulomb  contribution :   0   1429.81509059  1     -0.00023348
                               2      0.00001175  3      0.00000679
                               4      0.00033958
     --------------------------------------------------------------------
     tot. coulomb contribution :   1429.81521522

     ex.-cor. contribution :   0   -130.45332147  1     -0.00001098
                               2     -0.00000316  3      0.00000018
                               4      0.00255384
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.45078159

     eff. pot. contribution     :  -2705.07935629
     total double counting contribution                 :  -1405.71492266

   Total contribution of atom 13 = -3309.46317134
                                   sum of band energies :  -34.9832694100
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43305.14684322
                                eV  :  -589201.16691947
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:22:20:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            4
10.11.2023 12:22:20:  >>>>>>>>>>>>>>>>>>>>>  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   1204.7662157690586     
 Born           1   3.2237804214971064E-002
 Born           2   5.2449270367072445E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   148.21199797547936     
 Born           1   3.4574364309392001E-002
 Born           2   7.4698999826612814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5474082112597864     
 Born           1   3.4036311292746507E-002
 Born           2   7.3262786846307678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5474798698042953     
 Born           1   3.4036311292761759E-002
 Born           2   7.3262786833762578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0939413163623968     
 Born           1   3.4036311292760989E-002
 Born           2   7.3262786843936677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5472923945972483     
 Born           1   3.4574364309393327E-002
 Born           2   7.4698999816249698E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0938915725936784     
 Born           1   3.4036311292761905E-002
 Born           2   7.3262786833169967E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0940931833205703     
 Born           1   3.4036311292763168E-002
 Born           2   7.3262786826472728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0939057081136339     
 Born           1   3.4574364309399613E-002
 Born           2   7.4698999808403611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5474082112598042     
 Born           1   3.4036311292751587E-002
 Born           2   7.3262786833508766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0939413163624021     
 Born           1   3.4036311292771168E-002
 Born           2   7.3262786830503249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5474798698042718     
 Born           1   3.4036311292748513E-002
 Born           2   7.3262786826101958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5472923945972807     
 Born           1   3.4574364309402465E-002
 Born           2   7.4698999817100891E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1255.1414619151162     
 Born           1   3.2237804214971064E-002
 Born           2   5.2449270367072445E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   148.21199797547936     
 Born           1   3.4574364309392001E-002
 Born           2   7.4698999826612814E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5474082112597864     
 Born           1   3.4036311292746507E-002
 Born           2   7.3262786846307678E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5474798698042953     
 Born           1   3.4036311292761759E-002
 Born           2   7.3262786833762578E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0939413163623968     
 Born           1   3.4036311292760989E-002
 Born           2   7.3262786843936677E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5472923945972483     
 Born           1   3.4574364309393327E-002
 Born           2   7.4698999816249698E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0938915725936784     
 Born           1   3.4036311292761905E-002
 Born           2   7.3262786833169967E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0940931833205703     
 Born           1   3.4036311292763168E-002
 Born           2   7.3262786826472728E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0939057081136339     
 Born           1   3.4574364309399613E-002
 Born           2   7.4698999808403611E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5474082112598042     
 Born           1   3.4036311292751587E-002
 Born           2   7.3262786833508766E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0939413163624021     
 Born           1   3.4036311292771168E-002
 Born           2   7.3262786830503249E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5474798698042718     
 Born           1   3.4036311292748513E-002
 Born           2   7.3262786826101958E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5472923945972807     
 Born           1   3.4574364309402465E-002
 Born           2   7.4698999817100891E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   124.57814050459321     
 Born           1   3.1516029231603890E-002
 Born           2   5.0829414811141102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   139.17781219872901     
 Born           1   3.4360750113818353E-002
 Born           2   7.3869639351800920E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5419718499393626     
 Born           1   3.3826733813753576E-002
 Born           2   7.2458099297586433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5420433555255864     
 Born           1   3.3826733813763693E-002
 Born           2   7.2458099276960963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0830710152170733     
 Born           1   3.3826733813750905E-002
 Born           2   7.2458099300839175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5418562899237256     
 Born           1   3.4360750113815071E-002
 Born           2   7.3869639359912378E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0830213910079580     
 Born           1   3.3826733813770909E-002
 Born           2   7.2458099284363367E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0832225520949352     
 Born           1   3.3826733813772582E-002
 Born           2   7.2458099280037184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0830354864958691     
 Born           1   3.4360750113823064E-002
 Born           2   7.3869639355349351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5419718499393795     
 Born           1   3.3826733813746061E-002
 Born           2   7.2458099291028473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0830710152170804     
 Born           1   3.3826733813763443E-002
 Born           2   7.2458099292737528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5420433555255646     
 Born           1   3.3826733813753104E-002
 Born           2   7.2458099291618130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5418562899237562     
 Born           1   3.4360750113816042E-002
 Born           2   7.3869639351656748E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1228.2846434127273     
 Born           1   3.1516029231603890E-002
 Born           2   5.0829414811141102E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   139.17781219872901     
 Born           1   3.4360750113818353E-002
 Born           2   7.3869639351800920E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5419718499393626     
 Born           1   3.3826733813753576E-002
 Born           2   7.2458099297586433E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5420433555255864     
 Born           1   3.3826733813763693E-002
 Born           2   7.2458099276960963E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0830710152170733     
 Born           1   3.3826733813750905E-002
 Born           2   7.2458099300839175E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5418562899237256     
 Born           1   3.4360750113815071E-002
 Born           2   7.3869639359912378E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0830213910079580     
 Born           1   3.3826733813770909E-002
 Born           2   7.2458099284363367E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0832225520949352     
 Born           1   3.3826733813772582E-002
 Born           2   7.2458099280037184E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0830354864958691     
 Born           1   3.4360750113823064E-002
 Born           2   7.3869639355349351E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5419718499393795     
 Born           1   3.3826733813746061E-002
 Born           2   7.2458099291028473E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0830710152170804     
 Born           1   3.3826733813763443E-002
 Born           2   7.2458099292737528E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5420433555255646     
 Born           1   3.3826733813753104E-002
 Born           2   7.2458099291618130E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5418562899237562     
 Born           1   3.4360750113816042E-002
 Born           2   7.3869639351656748E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   95.001364953397214     
 Born           1   3.0295310603456797E-002
 Born           2   4.8194095543677387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   122.64361212901652     
 Born           1   3.3960116518918303E-002
 Born           2   7.2402394512819388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5311029001199330     
 Born           1   3.3434457982834724E-002
 Born           2   7.1041535575375905E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5311740998865715     
 Born           1   3.3434457982845674E-002
 Born           2   7.1041535580404245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0613377014722314     
 Born           1   3.3434457982831747E-002
 Born           2   7.1041535579733991E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5309878546129867     
 Born           1   3.3960116518931598E-002
 Born           2   7.2402394512510499E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0612883158270794     
 Born           1   3.3434457982836119E-002
 Born           2   7.1041535584923524E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0614885810744701     
 Born           1   3.3434457982837722E-002
 Born           2   7.1041535588807245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0613023358100095     
 Born           1   3.3960116518904168E-002
 Born           2   7.2402394507832952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5311029001199530     
 Born           1   3.3434457982829499E-002
 Born           2   7.1041535571342998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0613377014722394     
 Born           1   3.3434457982834551E-002
 Born           2   7.1041535580590416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5311740998865480     
 Born           1   3.3434457982831581E-002
 Born           2   7.1041535580370810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5309878546130187     
 Born           1   3.3960116518914223E-002
 Born           2   7.2402394503686909E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1181.4311013209362     
 Born           1   3.0295310603456797E-002
 Born           2   4.8194095543677387E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   122.64361212901652     
 Born           1   3.3960116518918303E-002
 Born           2   7.2402394512819388E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5311029001199330     
 Born           1   3.3434457982834724E-002
 Born           2   7.1041535575375905E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5311740998865715     
 Born           1   3.3434457982845674E-002
 Born           2   7.1041535580404245E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0613377014722314     
 Born           1   3.3434457982831747E-002
 Born           2   7.1041535579733991E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5309878546129867     
 Born           1   3.3960116518931598E-002
 Born           2   7.2402394512510499E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0612883158270794     
 Born           1   3.3434457982836119E-002
 Born           2   7.1041535584923524E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0614885810744701     
 Born           1   3.3434457982837722E-002
 Born           2   7.1041535588807245E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0613023358100095     
 Born           1   3.3960116518904168E-002
 Born           2   7.2402394507832952E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5311029001199530     
 Born           1   3.3434457982829499E-002
 Born           2   7.1041535571342998E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0613377014722394     
 Born           1   3.3434457982834551E-002
 Born           2   7.1041535580590416E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5311740998865480     
 Born           1   3.3434457982831581E-002
 Born           2   7.1041535580370810E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5309878546130187     
 Born           1   3.3960116518914223E-002
 Born           2   7.2402394503686909E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   107.68960857487593     
 Born           1   2.9907906063505879E-002
 Born           2   4.7370172415897073E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   117.64847246159157     
 Born           1   3.3807075009730028E-002
 Born           2   7.1883008546087153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5255280094635051     
 Born           1   3.3284518291625986E-002
 Born           2   7.0539445802053771E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5255990517293023     
 Born           1   3.3284518291641307E-002
 Born           2   7.0539445791658670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0501898458160754     
 Born           1   3.3284518291641300E-002
 Born           2   7.0539445789685314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5254132183597955     
 Born           1   3.3807075009724651E-002
 Born           2   7.1883008540724202E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0501405699480362     
 Born           1   3.3284518291649356E-002
 Born           2   7.0539445796431017E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0503403903393798     
 Born           1   3.3284518291640128E-002
 Born           2   7.0539445795796786E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0501545569814947     
 Born           1   3.3807075009724671E-002
 Born           2   7.1883008542043947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5255280094635242     
 Born           1   3.3284518291625695E-002
 Born           2   7.0539445806700946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0501898458160825     
 Born           1   3.3284518291635916E-002
 Born           2   7.0539445788901111E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5255990517292832     
 Born           1   3.3284518291634507E-002
 Born           2   7.0539445806398467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5254132183598270     
 Born           1   3.3807075009724658E-002
 Born           2   7.1883008547518775E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1166.2043001157133     
 Born           1   2.9907906063505879E-002
 Born           2   4.7370172415897073E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   117.64847246159157     
 Born           1   3.3807075009730028E-002
 Born           2   7.1883008546087153E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5255280094635051     
 Born           1   3.3284518291625986E-002
 Born           2   7.0539445802053771E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5255990517293023     
 Born           1   3.3284518291641307E-002
 Born           2   7.0539445791658670E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0501898458160754     
 Born           1   3.3284518291641300E-002
 Born           2   7.0539445789685314E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5254132183597955     
 Born           1   3.3807075009724651E-002
 Born           2   7.1883008540724202E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0501405699480362     
 Born           1   3.3284518291649356E-002
 Born           2   7.0539445796431017E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0503403903393798     
 Born           1   3.3284518291640128E-002
 Born           2   7.0539445795796786E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0501545569814947     
 Born           1   3.3807075009724671E-002
 Born           2   7.1883008542043947E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5255280094635242     
 Born           1   3.3284518291625695E-002
 Born           2   7.0539445806700946E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0501898458160825     
 Born           1   3.3284518291635916E-002
 Born           2   7.0539445788901111E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5255990517292832     
 Born           1   3.3284518291634507E-002
 Born           2   7.0539445806398467E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5254132183598270     
 Born           1   3.3807075009724658E-002
 Born           2   7.1883008547518775E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   118.64280494924368     
 Born           1   2.9878095567982304E-002
 Born           2   4.7355873348132152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   119.47800797629232     
 Born           1   3.3772743787431198E-002
 Born           2   7.1908849935355891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5180635322148568     
 Born           1   3.3250189765474371E-002
 Born           2   7.0558453769177084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5181343617524083     
 Born           1   3.3250189765488693E-002
 Born           2   7.0558453782638213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0352622176815576     
 Born           1   3.3250189765478166E-002
 Born           2   7.0558453773383843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5179490518673031     
 Born           1   3.3772743787420428E-002
 Born           2   7.1908849950636297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0352130498906282     
 Born           1   3.3250189765481476E-002
 Born           2   7.0558453787102307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0354123197126102     
 Born           1   3.3250189765479825E-002
 Born           2   7.0558453794328189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0352270098391285     
 Born           1   3.3772743787437914E-002
 Born           2   7.1908849935846966E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5180635322148741     
 Born           1   3.3250189765490247E-002
 Born           2   7.0558453765538867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0352622176815673     
 Born           1   3.3250189765482559E-002
 Born           2   7.0558453772419933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5181343617523892     
 Born           1   3.3250189765480963E-002
 Born           2   7.0558453761251607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5179490518673355     
 Born           1   3.3772743787441606E-002
 Born           2   7.1908849940459393E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1163.8154152671912     
 Born           1   2.9878095567982304E-002
 Born           2   4.7355873348132152E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   119.47800797629232     
 Born           1   3.3772743787431198E-002
 Born           2   7.1908849935355891E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5180635322148568     
 Born           1   3.3250189765474371E-002
 Born           2   7.0558453769177084E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5181343617524083     
 Born           1   3.3250189765488693E-002
 Born           2   7.0558453782638213E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0352622176815576     
 Born           1   3.3250189765478166E-002
 Born           2   7.0558453773383843E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5179490518673031     
 Born           1   3.3772743787420428E-002
 Born           2   7.1908849950636297E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0352130498906282     
 Born           1   3.3250189765481476E-002
 Born           2   7.0558453787102307E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0354123197126102     
 Born           1   3.3250189765479825E-002
 Born           2   7.0558453794328189E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0352270098391285     
 Born           1   3.3772743787437914E-002
 Born           2   7.1908849935846966E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5180635322148741     
 Born           1   3.3250189765490247E-002
 Born           2   7.0558453765538867E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0352622176815673     
 Born           1   3.3250189765482559E-002
 Born           2   7.0558453772419933E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5181343617523892     
 Born           1   3.3250189765480963E-002
 Born           2   7.0558453761251607E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5179490518673355     
 Born           1   3.3772743787441606E-002
 Born           2   7.1908849940459393E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   121.51816937084786     
 Born           1   2.9824702776799640E-002
 Born           2   4.7330602059895180E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   122.85405447926547     
 Born           1   3.3712571871435580E-002
 Born           2   7.1959252893070709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5047902105267132     
 Born           1   3.3189996654781895E-002
 Born           2   7.0596440988495720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5048606618051896     
 Born           1   3.3189996654794281E-002
 Born           2   7.0596440995305702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0087179364038956     
 Born           1   3.3189996654780410E-002
 Born           2   7.0596440994664912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5046762828325426     
 Born           1   3.3712571871425519E-002
 Born           2   7.1959252895583903E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0086689608900539     
 Born           1   3.3189996654785718E-002
 Born           2   7.0596440997486236E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0088672516119903     
 Born           1   3.3189996654788140E-002
 Born           2   7.0596440993683600E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0086828726509607     
 Born           1   3.3712571871423035E-002
 Born           2   7.1959252882273234E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5047902105267332     
 Born           1   3.3189996654778113E-002
 Born           2   7.0596440981418075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0087179364039045     
 Born           1   3.3189996654782838E-002
 Born           2   7.0596440996047147E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5048606618051670     
 Born           1   3.3189996654782415E-002
 Born           2   7.0596440981575515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5046762828325737     
 Born           1   3.3712571871426712E-002
 Born           2   7.1959252883564925E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1159.5502969941249     
 Born           1   2.9824702776799640E-002
 Born           2   4.7330602059895180E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   122.85405447926547     
 Born           1   3.3712571871435580E-002
 Born           2   7.1959252893070709E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5047902105267132     
 Born           1   3.3189996654781895E-002
 Born           2   7.0596440988495720E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5048606618051896     
 Born           1   3.3189996654794281E-002
 Born           2   7.0596440995305702E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0087179364038956     
 Born           1   3.3189996654780410E-002
 Born           2   7.0596440994664912E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5046762828325426     
 Born           1   3.3712571871425519E-002
 Born           2   7.1959252895583903E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0086689608900539     
 Born           1   3.3189996654785718E-002
 Born           2   7.0596440997486236E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0088672516119903     
 Born           1   3.3189996654788140E-002
 Born           2   7.0596440993683600E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0086828726509607     
 Born           1   3.3712571871423035E-002
 Born           2   7.1959252882273234E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5047902105267332     
 Born           1   3.3189996654778113E-002
 Born           2   7.0596440981418075E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0087179364039045     
 Born           1   3.3189996654782838E-002
 Born           2   7.0596440996047147E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5048606618051670     
 Born           1   3.3189996654782415E-002
 Born           2   7.0596440981575515E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5046762828325737     
 Born           1   3.3712571871426712E-002
 Born           2   7.1959252883564925E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   126.28626268629448     
 Born           1   2.9747730487098441E-002
 Born           2   4.7294423742597812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   127.92701710446450     
 Born           1   3.3629250544047293E-002
 Born           2   7.2040933840454544E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4859670562737834     
 Born           1   3.3106585726807296E-002
 Born           2   7.0659908480531799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4860369711660248     
 Born           1   3.3106585726826794E-002
 Born           2   7.0659908475552722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9710749852673404     
 Born           1   3.3106585726823290E-002
 Born           2   7.0659908472236392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4858539124502101     
 Born           1   3.3629250544042567E-002
 Born           2   7.2040933838865998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9710262826259566     
 Born           1   3.3106585726825712E-002
 Born           2   7.0659908481496346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9712231847025352     
 Born           1   3.3106585726824025E-002
 Born           2   7.0659908478445523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9710401259983312     
 Born           1   3.3629250544036045E-002
 Born           2   7.2040933842874605E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4859670562738012     
 Born           1   3.3106585726808808E-002
 Born           2   7.0659908481203571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9710749852673493     
 Born           1   3.3106585726823332E-002
 Born           2   7.0659908478829127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4860369711660044     
 Born           1   3.3106585726812264E-002
 Born           2   7.0659908488434386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4858539124502386     
 Born           1   3.3629250544034775E-002
 Born           2   7.2040933835875443E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1153.4478278063073     
 Born           1   2.9747730487098441E-002
 Born           2   4.7294423742597812E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   127.92701710446450     
 Born           1   3.3629250544047293E-002
 Born           2   7.2040933840454544E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4859670562737834     
 Born           1   3.3106585726807296E-002
 Born           2   7.0659908480531799E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4860369711660248     
 Born           1   3.3106585726826794E-002
 Born           2   7.0659908475552722E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9710749852673404     
 Born           1   3.3106585726823290E-002
 Born           2   7.0659908472236392E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4858539124502101     
 Born           1   3.3629250544042567E-002
 Born           2   7.2040933838865998E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9710262826259566     
 Born           1   3.3106585726825712E-002
 Born           2   7.0659908481496346E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9712231847025352     
 Born           1   3.3106585726824025E-002
 Born           2   7.0659908478445523E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9710401259983312     
 Born           1   3.3629250544036045E-002
 Born           2   7.2040933842874605E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4859670562738012     
 Born           1   3.3106585726808808E-002
 Born           2   7.0659908481203571E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9710749852673493     
 Born           1   3.3106585726823332E-002
 Born           2   7.0659908478829127E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4860369711660044     
 Born           1   3.3106585726812264E-002
 Born           2   7.0659908488434386E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4858539124502386     
 Born           1   3.3629250544034775E-002
 Born           2   7.2040933835875443E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   133.24466399254908     
 Born           1   2.9646214607540251E-002
 Born           2   4.7245659820303029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   134.92306446901122     
 Born           1   3.3526631362111328E-002
 Born           2   7.2163582873742524E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4619608690944186     
 Born           1   3.3003744509926290E-002
 Born           2   7.0758230430949267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4620300999549860     
 Born           1   3.3003744509917540E-002
 Born           2   7.0758230428767378E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9230669052955029     
 Born           1   3.3003744509923903E-002
 Born           2   7.0758230433634863E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4618487252124872     
 Born           1   3.3526631362106499E-002
 Born           2   7.2163582869884675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9230185509883739     
 Born           1   3.3003744509932161E-002
 Born           2   7.0758230431637953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9232136817879670     
 Born           1   3.3003744509920489E-002
 Born           2   7.0758230435330488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9230323070570821     
 Born           1   3.3526631362134365E-002
 Born           2   7.2163582879400243E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4619608690944332     
 Born           1   3.3003744509918422E-002
 Born           2   7.0758230434588189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9230669052955118     
 Born           1   3.3003744509931120E-002
 Born           2   7.0758230437859389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4620300999549634     
 Born           1   3.3003744509914383E-002
 Born           2   7.0758230438589532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4618487252125174     
 Born           1   3.3526631362127877E-002
 Born           2   7.2163582879926434E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1145.5256964081950     
 Born           1   2.9646214607540251E-002
 Born           2   4.7245659820303029E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   134.92306446901122     
 Born           1   3.3526631362111328E-002
 Born           2   7.2163582873742524E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4619608690944186     
 Born           1   3.3003744509926290E-002
 Born           2   7.0758230430949267E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4620300999549860     
 Born           1   3.3003744509917540E-002
 Born           2   7.0758230428767378E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9230669052955029     
 Born           1   3.3003744509923903E-002
 Born           2   7.0758230433634863E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4618487252124872     
 Born           1   3.3526631362106499E-002
 Born           2   7.2163582869884675E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9230185509883739     
 Born           1   3.3003744509932161E-002
 Born           2   7.0758230431637953E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9232136817879670     
 Born           1   3.3003744509920489E-002
 Born           2   7.0758230435330488E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9230323070570821     
 Born           1   3.3526631362134365E-002
 Born           2   7.2163582879400243E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4619608690944332     
 Born           1   3.3003744509918422E-002
 Born           2   7.0758230434588189E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9230669052955118     
 Born           1   3.3003744509931120E-002
 Born           2   7.0758230437859389E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4620300999549634     
 Born           1   3.3003744509914383E-002
 Born           2   7.0758230438589532E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4618487252125174     
 Born           1   3.3526631362127877E-002
 Born           2   7.2163582879926434E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   142.77608771480922     
 Born           1   2.9516840217276918E-002
 Born           2   4.7178352614820834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   144.15296496195242     
 Born           1   3.3409653819307529E-002
 Born           2   7.2339866842001174E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4332313946555297     
 Born           1   3.2886329320815803E-002
 Born           2   7.0903646145186003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4332998069725726     
 Born           1   3.2886329320820543E-002
 Born           2   7.0903646154157410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8656131134923202     
 Born           1   3.2886329320811154E-002
 Born           2   7.0903646139514731E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4331204477721049     
 Born           1   3.3409653819295358E-002
 Born           2   7.2339866845602406E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8655651765068155     
 Born           1   3.2886329320822978E-002
 Born           2   7.0903646150141295E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8657581871695195     
 Born           1   3.2886329320827155E-002
 Born           2   7.0903646151775499E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8655788279806593     
 Born           1   3.3409653819287836E-002
 Born           2   7.2339866824314326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4332313946555479     
 Born           1   3.2886329320811619E-002
 Born           2   7.0903646154410463E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8656131134923335     
 Born           1   3.2886329320816879E-002
 Born           2   7.0903646158356823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4332998069725478     
 Born           1   3.2886329320813951E-002
 Born           2   7.0903646155591607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4331204477721373     
 Born           1   3.3409653819285040E-002
 Born           2   7.2339866829272112E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1135.7255525227145     
 Born           1   2.9516840217276918E-002
 Born           2   4.7178352614820834E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   144.15296496195242     
 Born           1   3.3409653819307529E-002
 Born           2   7.2339866842001174E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4332313946555297     
 Born           1   3.2886329320815803E-002
 Born           2   7.0903646145186003E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4332998069725726     
 Born           1   3.2886329320820543E-002
 Born           2   7.0903646154157410E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8656131134923202     
 Born           1   3.2886329320811154E-002
 Born           2   7.0903646139514731E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4331204477721049     
 Born           1   3.3409653819295358E-002
 Born           2   7.2339866845602406E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8655651765068155     
 Born           1   3.2886329320822978E-002
 Born           2   7.0903646150141295E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8657581871695195     
 Born           1   3.2886329320827155E-002
 Born           2   7.0903646151775499E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8655788279806593     
 Born           1   3.3409653819287836E-002
 Born           2   7.2339866824314326E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4332313946555479     
 Born           1   3.2886329320811619E-002
 Born           2   7.0903646154410463E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8656131134923335     
 Born           1   3.2886329320816879E-002
 Born           2   7.0903646158356823E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4332998069725478     
 Born           1   3.2886329320813951E-002
 Born           2   7.0903646155591607E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4331204477721373     
 Born           1   3.3409653819285040E-002
 Born           2   7.2339866829272112E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   155.35361531100185     
 Born           1   2.9351615979040686E-002
 Born           2   4.7077908555682115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   156.01656230199976     
 Born           1   3.3284258662319273E-002
 Born           2   7.2585408109930436E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4049671356526612     
 Born           1   3.2760179181201866E-002
 Born           2   7.1111227115484070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4003817628048547     
 Born           1   3.2760179181201790E-002
 Born           2   7.1111227097136320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8106863455696498     
 Born           1   3.2760179181198168E-002
 Born           2   7.1111227114895796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4057192100054952     
 Born           1   3.3284258662322166E-002
 Born           2   7.2585408107177416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7997373740435654     
 Born           1   3.2760179181208375E-002
 Born           2   7.1111227102252454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8106863455696027     
 Born           1   3.2760179181204073E-002
 Born           2   7.1111227099883607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7997509055370555     
 Born           1   3.3284258662322104E-002
 Born           2   7.2585408112789288E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4049671356526789     
 Born           1   3.2760179181208167E-002
 Born           2   7.1111227116495062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8106863455696942     
 Born           1   3.2760179181198293E-002
 Born           2   7.1111227111770082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4003817628048334     
 Born           1   3.2760179181205266E-002
 Born           2   7.1111227114008742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4057192100055311     
 Born           1   3.3284258662327190E-002
 Born           2   7.2585408111200986E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1123.8235319868745     
 Born           1   2.9351615979040686E-002
 Born           2   4.7077908555682115E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   156.01656230199976     
 Born           1   3.3284258662319273E-002
 Born           2   7.2585408109930436E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4049671356526612     
 Born           1   3.2760179181201866E-002
 Born           2   7.1111227115484070E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4003817628048547     
 Born           1   3.2760179181201790E-002
 Born           2   7.1111227097136320E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8106863455696498     
 Born           1   3.2760179181198168E-002
 Born           2   7.1111227114895796E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4057192100054952     
 Born           1   3.3284258662322166E-002
 Born           2   7.2585408107177416E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7997373740435654     
 Born           1   3.2760179181208375E-002
 Born           2   7.1111227102252454E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8106863455696027     
 Born           1   3.2760179181204073E-002
 Born           2   7.1111227099883607E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7997509055370555     
 Born           1   3.3284258662322104E-002
 Born           2   7.2585408112789288E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4049671356526789     
 Born           1   3.2760179181208167E-002
 Born           2   7.1111227116495062E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8106863455696942     
 Born           1   3.2760179181198293E-002
 Born           2   7.1111227111770082E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4003817628048334     
 Born           1   3.2760179181205266E-002
 Born           2   7.1111227114008742E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4057192100055311     
 Born           1   3.3284258662327190E-002
 Born           2   7.2585408111200986E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   171.52884814030776     
 Born           1   2.9134103232282414E-002
 Born           2   4.6913883493633703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   170.99213630262730     
 Born           1   3.3157269579221514E-002
 Born           2   7.2918722376870339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4135820807250337     
 Born           1   3.2631998523503118E-002
 Born           2   7.1398801531639410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3638654842438682     
 Born           1   3.2631998523498296E-002
 Born           2   7.1398801540753648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8279163667502969     
 Born           1   3.2631998523501016E-002
 Born           2   7.1398801539439608E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4143342861162074     
 Born           1   3.3157269579219460E-002
 Born           2   7.2918722374566423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7267140370081320     
 Born           1   3.2631998523501245E-002
 Born           2   7.1398801533845952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8279163667502516     
 Born           1   3.2631998523497123E-002
 Born           2   7.1398801535429971E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7267274352412469     
 Born           1   3.3157269579222166E-002
 Born           2   7.2918722377261953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4135820807250528     
 Born           1   3.2631998523499225E-002
 Born           2   7.1398801543401811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8279163667503431     
 Born           1   3.2631998523499108E-002
 Born           2   7.1398801533447805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3638654842438491     
 Born           1   3.2631998523495090E-002
 Born           2   7.1398801541052562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4143342861162469     
 Born           1   3.3157269579220237E-002
 Born           2   7.2918722373194663E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1109.2883816910453     
 Born           1   2.9134103232282414E-002
 Born           2   4.6913883493633703E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   170.99213630262730     
 Born           1   3.3157269579221514E-002
 Born           2   7.2918722376870339E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4135820807250337     
 Born           1   3.2631998523503118E-002
 Born           2   7.1398801531639410E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3638654842438682     
 Born           1   3.2631998523498296E-002
 Born           2   7.1398801540753648E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8279163667502969     
 Born           1   3.2631998523501016E-002
 Born           2   7.1398801539439608E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4143342861162074     
 Born           1   3.3157269579219460E-002
 Born           2   7.2918722374566423E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7267140370081320     
 Born           1   3.2631998523501245E-002
 Born           2   7.1398801533845952E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8279163667502516     
 Born           1   3.2631998523497123E-002
 Born           2   7.1398801535429971E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7267274352412469     
 Born           1   3.3157269579222166E-002
 Born           2   7.2918722377261953E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4135820807250528     
 Born           1   3.2631998523499225E-002
 Born           2   7.1398801543401811E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8279163667503431     
 Born           1   3.2631998523499108E-002
 Born           2   7.1398801533447805E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3638654842438491     
 Born           1   3.2631998523495090E-002
 Born           2   7.1398801541052562E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4143342861162469     
 Born           1   3.3157269579220237E-002
 Born           2   7.2918722373194663E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   191.87666798017142     
 Born           1   2.8833694175946136E-002
 Born           2   4.6628734874849729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   189.58702171822009     
 Born           1   3.3036226806308036E-002
 Born           2   7.3361070159024509E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4254572996980763     
 Born           1   3.2509192567848927E-002
 Born           2   7.1786792196040341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3243653205958097     
 Born           1   3.2509192567860896E-002
 Born           2   7.1786792192138921E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8516675633527679     
 Born           1   3.2509192567843084E-002
 Born           2   7.1786792203162072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4262102637488607     
 Born           1   3.3036226806306572E-002
 Born           2   7.3361070156243205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6477237183961106     
 Born           1   3.2509192567848358E-002
 Born           2   7.1786792194481624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8516675633527182     
 Born           1   3.2509192567857031E-002
 Born           2   7.1786792194423890E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6477369722721020     
 Born           1   3.3036226806312109E-002
 Born           2   7.3361070152821396E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4254572996980954     
 Born           1   3.2509192567836610E-002
 Born           2   7.1786792185531346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8516675633528186     
 Born           1   3.2509192567849406E-002
 Born           2   7.1786792188816139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3243653205957879     
 Born           1   3.2509192567851973E-002
 Born           2   7.1786792197734732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4262102637489007     
 Born           1   3.3036226806311887E-002
 Born           2   7.3361070153993364E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1091.0708253543501     
 Born           1   2.8833694175946136E-002
 Born           2   4.6628734874849729E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   189.58702171822009     
 Born           1   3.3036226806308036E-002
 Born           2   7.3361070159024509E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4254572996980763     
 Born           1   3.2509192567848927E-002
 Born           2   7.1786792196040341E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3243653205958097     
 Born           1   3.2509192567860896E-002
 Born           2   7.1786792192138921E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8516675633527679     
 Born           1   3.2509192567843084E-002
 Born           2   7.1786792203162072E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4262102637488607     
 Born           1   3.3036226806306572E-002
 Born           2   7.3361070156243205E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6477237183961106     
 Born           1   3.2509192567848358E-002
 Born           2   7.1786792194481624E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8516675633527182     
 Born           1   3.2509192567857031E-002
 Born           2   7.1786792194423890E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6477369722721020     
 Born           1   3.3036226806312109E-002
 Born           2   7.3361070152821396E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4254572996980954     
 Born           1   3.2509192567836610E-002
 Born           2   7.1786792185531346E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8516675633528186     
 Born           1   3.2509192567849406E-002
 Born           2   7.1786792188816139E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3243653205957879     
 Born           1   3.2509192567851973E-002
 Born           2   7.1786792197734732E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4262102637489007     
 Born           1   3.3036226806311887E-002
 Born           2   7.3361070153993364E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   216.84777257787866     
 Born           1   2.8398090292166816E-002
 Born           2   4.6122349203630134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   212.20594507853454     
 Born           1   3.2929144181809311E-002
 Born           2   7.3936138929619631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4413636756135584     
 Born           1   3.2399627490938894E-002
 Born           2   7.2297887163803645E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2824812554251737     
 Born           1   3.2399627490942079E-002
 Born           2   7.2297887161610832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8834819195060213     
 Born           1   3.2399627490950551E-002
 Born           2   7.2297887163200354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4421182439908491     
 Born           1   3.2929144181805460E-002
 Born           2   7.3936138929391108E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5639662475822247     
 Born           1   3.2399627490952154E-002
 Born           2   7.2297887160960555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8834819195059760     
 Born           1   3.2399627490947415E-002
 Born           2   7.2297887162686293E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5639793480804913     
 Born           1   3.2929144181805058E-002
 Born           2   7.3936138940435889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4413636756135757     
 Born           1   3.2399627490937791E-002
 Born           2   7.2297887139813693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8834819195060692     
 Born           1   3.2399627490949108E-002
 Born           2   7.2297887150352355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2824812554251537     
 Born           1   3.2399627490941565E-002
 Born           2   7.2297887135955262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4421182439908837     
 Born           1   3.2929144181803427E-002
 Born           2   7.3936138917467920E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1067.3339984822699     
 Born           1   2.8398090292166816E-002
 Born           2   4.6122349203630134E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   212.20594507853454     
 Born           1   3.2929144181809311E-002
 Born           2   7.3936138929619631E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4413636756135584     
 Born           1   3.2399627490938894E-002
 Born           2   7.2297887163803645E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2824812554251737     
 Born           1   3.2399627490942079E-002
 Born           2   7.2297887161610832E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8834819195060213     
 Born           1   3.2399627490950551E-002
 Born           2   7.2297887163200354E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4421182439908491     
 Born           1   3.2929144181805460E-002
 Born           2   7.3936138929391108E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5639662475822247     
 Born           1   3.2399627490952154E-002
 Born           2   7.2297887160960555E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8834819195059760     
 Born           1   3.2399627490947415E-002
 Born           2   7.2297887162686293E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5639793480804913     
 Born           1   3.2929144181805058E-002
 Born           2   7.3936138940435889E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4413636756135757     
 Born           1   3.2399627490937791E-002
 Born           2   7.2297887139813693E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8834819195060692     
 Born           1   3.2399627490949108E-002
 Born           2   7.2297887150352355E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2824812554251537     
 Born           1   3.2399627490941565E-002
 Born           2   7.2297887135955262E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4421182439908837     
 Born           1   3.2929144181803427E-002
 Born           2   7.3936138917467920E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   246.46001890486880     
 Born           1   2.7746748378785258E-002
 Born           2   4.5236698493114767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   238.87583371230622     
 Born           1   3.2844140955992362E-002
 Born           2   7.4669409226569081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4621261804401193     
 Born           1   3.2311267722347312E-002
 Born           2   7.2956401956363658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2387442277501552     
 Born           1   3.2311267722338659E-002
 Born           2   7.2956401941531827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9250096069459302     
 Born           1   3.2311267722348103E-002
 Born           2   7.2956401943795614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4628834266096451     
 Born           1   3.2844140955975328E-002
 Born           2   7.4669409226078493E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4765033937528900     
 Born           1   3.2311267722351905E-002
 Born           2   7.2956401950505456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9250096069458866     
 Born           1   3.2311267722351114E-002
 Born           2   7.2956401952354563E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4765163335375009     
 Born           1   3.2844140955977034E-002
 Born           2   7.4669409225297271E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4621261804401429     
 Born           1   3.2311267722347596E-002
 Born           2   7.2956401961894729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9250096069459817     
 Born           1   3.2311267722349664E-002
 Born           2   7.2956401940937982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2387442277501366     
 Born           1   3.2311267722348894E-002
 Born           2   7.2956401951391250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4628834266096833     
 Born           1   3.2844140955974793E-002
 Born           2   7.4669409220959337E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1035.2331394775872     
 Born           1   2.7746748378785258E-002
 Born           2   4.5236698493114767E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   238.87583371230622     
 Born           1   3.2844140955992362E-002
 Born           2   7.4669409226569081E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4621261804401193     
 Born           1   3.2311267722347312E-002
 Born           2   7.2956401956363658E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2387442277501552     
 Born           1   3.2311267722338659E-002
 Born           2   7.2956401941531827E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9250096069459302     
 Born           1   3.2311267722348103E-002
 Born           2   7.2956401943795614E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4628834266096451     
 Born           1   3.2844140955975328E-002
 Born           2   7.4669409226078493E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4765033937528900     
 Born           1   3.2311267722351905E-002
 Born           2   7.2956401950505456E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9250096069458866     
 Born           1   3.2311267722351114E-002
 Born           2   7.2956401952354563E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4765163335375009     
 Born           1   3.2844140955977034E-002
 Born           2   7.4669409225297271E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4621261804401429     
 Born           1   3.2311267722347596E-002
 Born           2   7.2956401961894729E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9250096069459817     
 Born           1   3.2311267722349664E-002
 Born           2   7.2956401940937982E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2387442277501366     
 Born           1   3.2311267722348894E-002
 Born           2   7.2956401951391250E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4628834266096833     
 Born           1   3.2844140955974793E-002
 Born           2   7.4669409220959337E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   279.79363824951008     
 Born           1   2.6774498191192556E-002
 Born           2   4.3756926354086984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   268.79714939829591     
 Born           1   3.2788868376286195E-002
 Born           2   7.5586955905442100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4885837670117654     
 Born           1   3.2251612089549513E-002
 Born           2   7.3787094304760957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2041543043534078     
 Born           1   3.2251612089558804E-002
 Born           2   7.3787094311305297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9779287556757916     
 Born           1   3.2251612089569448E-002
 Born           2   7.3787094304847707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4893449887748722     
 Born           1   3.2788868376282518E-002
 Born           2   7.5586955913228189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3861034244310142     
 Born           1   3.2251612089570350E-002
 Born           2   7.3787094308497145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9779287556757392     
 Born           1   3.2251612089565986E-002
 Born           2   7.3787094299212079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3861161970239388     
 Born           1   3.2788868376281324E-002
 Born           2   7.5586955905179140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4885837670117841     
 Born           1   3.2251612089556819E-002
 Born           2   7.3787094298159237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9779287556758440     
 Born           1   3.2251612089574340E-002
 Born           2   7.3787094303743190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2041543043534109     
 Born           1   3.2251612089550449E-002
 Born           2   7.3787094293578063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4893449887749148     
 Born           1   3.2788868376278625E-002
 Born           2   7.5586955910721758E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   991.08719676727321     
 Born           1   2.6774498191192556E-002
 Born           2   4.3756926354086984E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   268.79714939829591     
 Born           1   3.2788868376286195E-002
 Born           2   7.5586955905442100E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4885837670117654     
 Born           1   3.2251612089549513E-002
 Born           2   7.3787094304760957E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2041543043534078     
 Born           1   3.2251612089558804E-002
 Born           2   7.3787094311305297E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9779287556757916     
 Born           1   3.2251612089569448E-002
 Born           2   7.3787094304847707E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4893449887748722     
 Born           1   3.2788868376282518E-002
 Born           2   7.5586955913228189E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3861034244310142     
 Born           1   3.2251612089570350E-002
 Born           2   7.3787094308497145E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9779287556757392     
 Born           1   3.2251612089565986E-002
 Born           2   7.3787094299212079E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3861161970239388     
 Born           1   3.2788868376281324E-002
 Born           2   7.5586955905179140E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4885837670117841     
 Born           1   3.2251612089556819E-002
 Born           2   7.3787094298159237E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9779287556758440     
 Born           1   3.2251612089574340E-002
 Born           2   7.3787094303743190E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2041543043534109     
 Born           1   3.2251612089550449E-002
 Born           2   7.3787094293578063E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4893449887749148     
 Born           1   3.2788868376278625E-002
 Born           2   7.5586955910721758E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   314.51063316748315     
 Born           1   2.5383095682779768E-002
 Born           2   4.1462712525204424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   299.89831056402971     
 Born           1   3.2769605716055632E-002
 Born           2   7.6713278867532496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5215178192822658     
 Born           1   3.2226806209441093E-002
 Born           2   7.4813042232843013E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2343450592843865     
 Born           1   3.2226806209434668E-002
 Born           2   7.4813042216448236E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0438023323479610     
 Born           1   3.2226806209426341E-002
 Born           2   7.4813042227364323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5222845131854963     
 Born           1   3.2769605716058900E-002
 Born           2   7.6713278866059255E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3685255906257181     
 Born           1   3.2226806209440059E-002
 Born           2   7.4813042217346023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0438023323479113     
 Born           1   3.2226806209439900E-002
 Born           2   7.4813042218517545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3675393936483182     
 Born           1   3.2769605716064819E-002
 Born           2   7.6713278875981494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5215178192822867     
 Born           1   3.2226806209432704E-002
 Born           2   7.4813042219053533E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0438023323480152     
 Born           1   3.2226806209440309E-002
 Born           2   7.4813042214805047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2343450592843870     
 Born           1   3.2226806209432080E-002
 Born           2   7.4813042227748591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5222845131855323     
 Born           1   3.2769605716059420E-002
 Born           2   7.6713278856182959E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   931.58179331083215     
 Born           1   2.5383095682779768E-002
 Born           2   4.1462712525204424E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   299.89831056402971     
 Born           1   3.2769605716055632E-002
 Born           2   7.6713278867532496E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5215178192822658     
 Born           1   3.2226806209441093E-002
 Born           2   7.4813042232843013E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2343450592843865     
 Born           1   3.2226806209434668E-002
 Born           2   7.4813042216448236E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0438023323479610     
 Born           1   3.2226806209426341E-002
 Born           2   7.4813042227364323E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5222845131854963     
 Born           1   3.2769605716058900E-002
 Born           2   7.6713278866059255E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3685255906257181     
 Born           1   3.2226806209440059E-002
 Born           2   7.4813042217346023E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0438023323479113     
 Born           1   3.2226806209439900E-002
 Born           2   7.4813042218517545E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3675393936483182     
 Born           1   3.2769605716064819E-002
 Born           2   7.6713278875981494E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5215178192822867     
 Born           1   3.2226806209432704E-002
 Born           2   7.4813042219053533E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0438023323480152     
 Born           1   3.2226806209440309E-002
 Born           2   7.4813042214805047E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2343450592843870     
 Born           1   3.2226806209432080E-002
 Born           2   7.4813042227748591E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5222845131855323     
 Born           1   3.2769605716059420E-002
 Born           2   7.6713278856182959E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   346.79250970495735     
 Born           1   2.3552624679490541E-002
 Born           2   3.8258144189560111E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   328.90092480822824     
 Born           1   3.2789841923661370E-002
 Born           2   7.8067536123453544E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5615288452977469     
 Born           1   3.2240251438641697E-002
 Born           2   7.6051986654060408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2709124116188595     
 Born           1   3.2240251438634321E-002
 Born           2   7.6051986651538757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1238314897850081     
 Born           1   3.2240251438622788E-002
 Born           2   7.6051986657387459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5623026446184589     
 Born           1   3.2789841923660856E-002
 Born           2   7.8067536131244973E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4378489676183950     
 Born           1   3.2240251438642113E-002
 Born           2   7.6051986654487936E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1238314897849495     
 Born           1   3.2240251438658871E-002
 Born           2   7.6051986658336082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4368284755237299     
 Born           1   3.2789841923667372E-002
 Born           2   7.8067536127020040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5615288452977678     
 Born           1   3.2240251438641204E-002
 Born           2   7.6051986645401279E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1238314897850561     
 Born           1   3.2240251438634737E-002
 Born           2   7.6051986659034565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2709124116188617     
 Born           1   3.2240251438632274E-002
 Born           2   7.6051986657814011E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5623026446185020     
 Born           1   3.2789841923668427E-002
 Born           2   7.8067536129207350E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   856.38873893299478     
 Born           1   2.3552624679490541E-002
 Born           2   3.8258144189560111E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   328.90092480822824     
 Born           1   3.2789841923661370E-002
 Born           2   7.8067536123453544E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5615288452977469     
 Born           1   3.2240251438641697E-002
 Born           2   7.6051986654060408E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2709124116188595     
 Born           1   3.2240251438634321E-002
 Born           2   7.6051986651538757E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1238314897850081     
 Born           1   3.2240251438622788E-002
 Born           2   7.6051986657387459E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5623026446184589     
 Born           1   3.2789841923660856E-002
 Born           2   7.8067536131244973E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4378489676183950     
 Born           1   3.2240251438642113E-002
 Born           2   7.6051986654487936E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1238314897849495     
 Born           1   3.2240251438658871E-002
 Born           2   7.6051986658336082E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4368284755237299     
 Born           1   3.2789841923667372E-002
 Born           2   7.8067536127020040E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5615288452977678     
 Born           1   3.2240251438641204E-002
 Born           2   7.6051986645401279E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1238314897850561     
 Born           1   3.2240251438634737E-002
 Born           2   7.6051986659034565E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2709124116188617     
 Born           1   3.2240251438632274E-002
 Born           2   7.6051986657814011E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5623026446185020     
 Born           1   3.2789841923668427E-002
 Born           2   7.8067536129207350E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   372.59991293160243     
 Born           1   2.1417117191840692E-002
 Born           2   3.4326043557714642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   352.25750492107846     
 Born           1   3.2848102298372317E-002
 Born           2   7.9657285879171477E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6088324923003134     
 Born           1   3.2290475503176298E-002
 Born           2   7.7510290077942306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3140560661586469     
 Born           1   3.2290475503175667E-002
 Born           2   7.7510290098090279E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2184475390646092     
 Born           1   3.2290475503176937E-002
 Born           2   7.7510290084457779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6096150469099220     
 Born           1   3.2848102298384738E-002
 Born           2   7.9657285876647550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5198073421214975     
 Born           1   3.2290475503175528E-002
 Born           2   7.7510290094877002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2184475390645533     
 Born           1   3.2290475503171566E-002
 Born           2   7.7510290097145058E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5187474724865035     
 Born           1   3.2848102298385709E-002
 Born           2   7.9657285879281795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6088324923003374     
 Born           1   3.2290475503167430E-002
 Born           2   7.7510290086140149E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2184475390646625     
 Born           1   3.2290475503182203E-002
 Born           2   7.7510290092868951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3140560661586482     
 Born           1   3.2290475503172718E-002
 Born           2   7.7510290090014030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6096150469099642     
 Born           1   3.2848102298383447E-002
 Born           2   7.9657285880725993E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   770.82910340833917     
 Born           1   2.1417117191840692E-002
 Born           2   3.4326043557714642E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   352.25750492107846     
 Born           1   3.2848102298372317E-002
 Born           2   7.9657285879171477E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6088324923003134     
 Born           1   3.2290475503176298E-002
 Born           2   7.7510290077942306E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3140560661586469     
 Born           1   3.2290475503175667E-002
 Born           2   7.7510290098090279E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2184475390646092     
 Born           1   3.2290475503176937E-002
 Born           2   7.7510290084457779E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6096150469099220     
 Born           1   3.2848102298384738E-002
 Born           2   7.9657285876647550E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5198073421214975     
 Born           1   3.2290475503175528E-002
 Born           2   7.7510290094877002E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2184475390645533     
 Born           1   3.2290475503171566E-002
 Born           2   7.7510290097145058E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5187474724865035     
 Born           1   3.2848102298385709E-002
 Born           2   7.9657285879281795E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6088324923003374     
 Born           1   3.2290475503167430E-002
 Born           2   7.7510290086140149E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2184475390646625     
 Born           1   3.2290475503182203E-002
 Born           2   7.7510290092868951E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3140560661586482     
 Born           1   3.2290475503172718E-002
 Born           2   7.7510290090014030E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6096150469099642     
 Born           1   3.2848102298383447E-002
 Born           2   7.9657285880725993E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   389.79166302522788     
 Born           1   1.9253302126758055E-002
 Born           2   3.0142540529057837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   368.15667701312407     
 Born           1   3.2934776298161605E-002
 Born           2   8.1468656481568122E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6629400753149812     
 Born           1   3.2368027423529358E-002
 Born           2   7.9173493558305143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3633504237371437     
 Born           1   3.2368027423523231E-002
 Born           2   7.9173493566615159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3266729185065911     
 Born           1   3.2368027423526298E-002
 Born           2   7.9173493559587374E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6637328433554006     
 Born           1   3.2934776298174699E-002
 Born           2   8.1468656483346132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6135541128679600     
 Born           1   3.2368027423525757E-002
 Born           2   7.9173493554115243E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3266729185065387     
 Born           1   3.2368027423521732E-002
 Born           2   7.9173493555320619E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6124497869598038     
 Born           1   3.2934776298163916E-002
 Born           2   8.1468656490798721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6629400753150043     
 Born           1   3.2368027423523606E-002
 Born           2   7.9173493561304385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3266729185066550     
 Born           1   3.2368027423524806E-002
 Born           2   7.9173493564531811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3633504237371463     
 Born           1   3.2368027423528414E-002
 Born           2   7.9173493569647619E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6637328433554415     
 Born           1   3.2934776298168211E-002
 Born           2   8.1468656489980013E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   685.27845899123838     
 Born           1   1.9253302126758055E-002
 Born           2   3.0142540529057837E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   368.15667701312407     
 Born           1   3.2934776298161605E-002
 Born           2   8.1468656481568122E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6629400753149812     
 Born           1   3.2368027423529358E-002
 Born           2   7.9173493558305143E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3633504237371437     
 Born           1   3.2368027423523231E-002
 Born           2   7.9173493566615159E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3266729185065911     
 Born           1   3.2368027423526298E-002
 Born           2   7.9173493559587374E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6637328433554006     
 Born           1   3.2934776298174699E-002
 Born           2   8.1468656483346132E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6135541128679600     
 Born           1   3.2368027423525757E-002
 Born           2   7.9173493554115243E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3266729185065387     
 Born           1   3.2368027423521732E-002
 Born           2   7.9173493555320619E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6124497869598038     
 Born           1   3.2934776298163916E-002
 Born           2   8.1468656490798721E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6629400753150043     
 Born           1   3.2368027423523606E-002
 Born           2   7.9173493561304385E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3266729185066550     
 Born           1   3.2368027423524806E-002
 Born           2   7.9173493564531811E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3633504237371463     
 Born           1   3.2368027423528414E-002
 Born           2   7.9173493569647619E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6637328433554415     
 Born           1   3.2934776298168211E-002
 Born           2   8.1468656489980013E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   399.01939468821507     
 Born           1   1.7350396682188598E-002
 Born           2   2.6270506689228522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   377.21772924994576     
 Born           1   3.3027883389849917E-002
 Born           2   8.3452108618549783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7221978764770247     
 Born           1   3.2451337531422736E-002
 Born           2   8.0992707114746070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4173330316845139     
 Born           1   3.2451337531421653E-002
 Born           2   8.0992707096391801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4451996692000710     
 Born           1   3.2451337531434213E-002
 Born           2   8.0992707105037974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7230017929094918     
 Born           1   3.3027883389844394E-002
 Born           2   8.3452108621820251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7162242409479207     
 Born           1   3.2451337531431070E-002
 Born           2   8.0992707102583883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4451996692000035     
 Born           1   3.2451337531424006E-002
 Born           2   8.0992707102821445E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7150709173711789     
 Born           1   3.3027883389842694E-002
 Born           2   8.3452108621709758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7221978764770469     
 Born           1   3.2451337531416623E-002
 Born           2   8.0992707103494179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4451996692001305     
 Born           1   3.2451337531431174E-002
 Born           2   8.0992707113338409E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4173330316845174     
 Born           1   3.2451337531416775E-002
 Born           2   8.0992707104826270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7230017929095358     
 Born           1   3.3027883389835290E-002
 Born           2   8.3452108613498539E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   610.68790249748065     
 Born           1   1.7350396682188598E-002
 Born           2   2.6270506689228522E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   377.21772924994576     
 Born           1   3.3027883389849917E-002
 Born           2   8.3452108618549783E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7221978764770247     
 Born           1   3.2451337531422736E-002
 Born           2   8.0992707114746070E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4173330316845139     
 Born           1   3.2451337531421653E-002
 Born           2   8.0992707096391801E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4451996692000710     
 Born           1   3.2451337531434213E-002
 Born           2   8.0992707105037974E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7230017929094918     
 Born           1   3.3027883389844394E-002
 Born           2   8.3452108621820251E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7162242409479207     
 Born           1   3.2451337531431070E-002
 Born           2   8.0992707102583883E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4451996692000035     
 Born           1   3.2451337531424006E-002
 Born           2   8.0992707102821445E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7150709173711789     
 Born           1   3.3027883389842694E-002
 Born           2   8.3452108621709758E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7221978764770469     
 Born           1   3.2451337531416623E-002
 Born           2   8.0992707103494179E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4451996692001305     
 Born           1   3.2451337531431174E-002
 Born           2   8.0992707113338409E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4173330316845174     
 Born           1   3.2451337531416775E-002
 Born           2   8.0992707104826270E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7230017929095358     
 Born           1   3.3027883389835290E-002
 Born           2   8.3452108613498539E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   402.70319753453811     
 Born           1   1.5872930223928293E-002
 Born           2   2.3103431613761583E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   381.51027356059046     
 Born           1   3.3088335686030430E-002
 Born           2   8.5504433253794698E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7832103790074205     
 Born           1   3.2502093608722402E-002
 Born           2   8.2867512898188443E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4729880663037607     
 Born           1   3.2502093608729798E-002
 Born           2   8.2867512897045532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5672357550986753     
 Born           1   3.2502093608718863E-002
 Born           2   8.2867512904225173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7840253763056197     
 Born           1   3.3088335686040145E-002
 Born           2   8.5504433254449935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8219349796368078     
 Born           1   3.2502093608741338E-002
 Born           2   8.2867512909166451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5672357550986167     
 Born           1   3.2502093608725947E-002
 Born           2   8.2867512902691487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8207295135558805     
 Born           1   3.3088335686024227E-002
 Born           2   8.5504433234819587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7832103790074427     
 Born           1   3.2502093608726731E-002
 Born           2   8.2867512892091026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5672357550987357     
 Born           1   3.2502093608730284E-002
 Born           2   8.2867512901696922E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4729880663037647     
 Born           1   3.2502093608722929E-002
 Born           2   8.2867512891986211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7840253763056642     
 Born           1   3.3088335686016428E-002
 Born           2   8.5504433253281965E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   551.28464216253894     
 Born           1   1.5872930223928293E-002
 Born           2   2.3103431613761583E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   381.51027356059046     
 Born           1   3.3088335686030430E-002
 Born           2   8.5504433253794698E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7832103790074205     
 Born           1   3.2502093608722402E-002
 Born           2   8.2867512898188443E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4729880663037607     
 Born           1   3.2502093608729798E-002
 Born           2   8.2867512897045532E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5672357550986753     
 Born           1   3.2502093608718863E-002
 Born           2   8.2867512904225173E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7840253763056197     
 Born           1   3.3088335686040145E-002
 Born           2   8.5504433254449935E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8219349796368078     
 Born           1   3.2502093608741338E-002
 Born           2   8.2867512909166451E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5672357550986167     
 Born           1   3.2502093608725947E-002
 Born           2   8.2867512902691487E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8207295135558805     
 Born           1   3.3088335686024227E-002
 Born           2   8.5504433234819587E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7832103790074427     
 Born           1   3.2502093608726731E-002
 Born           2   8.2867512892091026E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5672357550987357     
 Born           1   3.2502093608730284E-002
 Born           2   8.2867512901696922E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4729880663037647     
 Born           1   3.2502093608722929E-002
 Born           2   8.2867512891986211E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7840253763056642     
 Born           1   3.3088335686016428E-002
 Born           2   8.5504433253281965E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   403.32551498055182     
 Born           1   1.4831157099269994E-002
 Born           2   2.0765598723054386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   383.01235804376557     
 Born           1   3.3056655625149645E-002
 Born           2   8.7451636527962975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8403061285520432     
 Born           1   3.2462055178877715E-002
 Born           2   8.4629920617997382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5252654794059328     
 Born           1   3.2462055178898629E-002
 Born           2   8.4629920616864689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6814366604912117     
 Born           1   3.2462055178876355E-002
 Born           2   8.4629920622643852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8411305321872238     
 Born           1   3.3056655625147965E-002
 Born           2   8.7451636528291488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9238963978614967     
 Born           1   3.2462055178885910E-002
 Born           2   8.4629920614894490E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6814366604911459     
 Born           1   3.2462055178903819E-002
 Born           2   8.4629920615502633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9239058778124063     
 Born           1   3.3056655625153628E-002
 Born           2   8.7451636526893423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8403061285520690     
 Born           1   3.2462055178887041E-002
 Born           2   8.4629920635410834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6814366604912721     
 Born           1   3.2462055178891079E-002
 Born           2   8.4629920621789284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5252654794059382     
 Born           1   3.2462055178885320E-002
 Born           2   8.4629920636077415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8411305321872642     
 Born           1   3.3056655625146529E-002
 Born           2   8.7451636533281149E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   509.88233531864984     
 Born           1   1.4831157099269994E-002
 Born           2   2.0765598723054386E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   383.01235804376557     
 Born           1   3.3056655625149645E-002
 Born           2   8.7451636527962975E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8403061285520432     
 Born           1   3.2462055178877715E-002
 Born           2   8.4629920617997382E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5252654794059328     
 Born           1   3.2462055178898629E-002
 Born           2   8.4629920616864689E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6814366604912117     
 Born           1   3.2462055178876355E-002
 Born           2   8.4629920622643852E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8411305321872238     
 Born           1   3.3056655625147965E-002
 Born           2   8.7451636528291488E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9238963978614967     
 Born           1   3.2462055178885910E-002
 Born           2   8.4629920614894490E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6814366604911459     
 Born           1   3.2462055178903819E-002
 Born           2   8.4629920615502633E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9239058778124063     
 Born           1   3.3056655625153628E-002
 Born           2   8.7451636526893423E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8403061285520690     
 Born           1   3.2462055178887041E-002
 Born           2   8.4629920635410834E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6814366604912721     
 Born           1   3.2462055178891079E-002
 Born           2   8.4629920621789284E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5252654794059382     
 Born           1   3.2462055178885320E-002
 Born           2   8.4629920636077415E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8411305321872642     
 Born           1   3.3056655625146529E-002
 Born           2   8.7451636533281149E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   402.40735813992353     
 Born           1   1.4141765680626698E-002
 Born           2   1.9173993726792027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   382.74576636102381     
 Born           1   3.2855266233501990E-002
 Born           2   8.9044649443849742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8854388262449042     
 Born           1   3.2255339724992400E-002
 Born           2   8.6040882694995001E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5669854529632139     
 Born           1   3.2255339725000984E-002
 Born           2   8.6040882704350202E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7717075834768643     
 Born           1   3.2255339725005029E-002
 Born           2   8.6040882702267667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8862687575194825     
 Born           1   3.2855266233507971E-002
 Born           2   8.9044649441840214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0070323588679679     
 Born           1   3.2255339724999589E-002
 Born           2   8.6040882691618389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7717075834767932     
 Born           1   3.2255339725007069E-002
 Born           2   8.6040882696330386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0070410987498333     
 Born           1   3.2855266233503135E-002
 Born           2   8.9044649442706044E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8854388262449282     
 Born           1   3.2255339724997292E-002
 Born           2   8.6040882691135594E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7717075834769265     
 Born           1   3.2255339725002122E-002
 Born           2   8.6040882694240776E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5669854529632197     
 Born           1   3.2255339724993469E-002
 Born           2   8.6040882693963572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8862687575195274     
 Born           1   3.2855266233503572E-002
 Born           2   8.9044649446594183E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   480.76431198356403     
 Born           1   1.4141765680626698E-002
 Born           2   1.9173993726792027E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   382.74576636102381     
 Born           1   3.2855266233501990E-002
 Born           2   8.9044649443849742E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8854388262449042     
 Born           1   3.2255339724992400E-002
 Born           2   8.6040882694995001E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5669854529632139     
 Born           1   3.2255339725000984E-002
 Born           2   8.6040882704350202E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7717075834768643     
 Born           1   3.2255339725005029E-002
 Born           2   8.6040882702267667E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8862687575194825     
 Born           1   3.2855266233507971E-002
 Born           2   8.9044649441840214E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0070323588679679     
 Born           1   3.2255339724999589E-002
 Born           2   8.6040882691618389E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7717075834767932     
 Born           1   3.2255339725007069E-002
 Born           2   8.6040882696330386E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0070410987498333     
 Born           1   3.2855266233503135E-002
 Born           2   8.9044649442706044E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8854388262449282     
 Born           1   3.2255339724997292E-002
 Born           2   8.6040882691135594E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7717075834769265     
 Born           1   3.2255339725002122E-002
 Born           2   8.6040882694240776E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5669854529632197     
 Born           1   3.2255339724993469E-002
 Born           2   8.6040882693963572E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8862687575195274     
 Born           1   3.2855266233503572E-002
 Born           2   8.9044649446594183E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   400.33343917018999     
 Born           1   1.3699229292050186E-002
 Born           2   1.8153403290002546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   380.74431910888921     
 Born           1   3.2401888073070644E-002
 Born           2   8.9986986248840695E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9091338098891977     
 Born           1   3.1801591384664117E-002
 Born           2   8.6817636251666891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5896735875935963     
 Born           1   3.1801591384670536E-002
 Born           2   8.6817636236310929E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8190967008556544     
 Born           1   3.1801591384661466E-002
 Born           2   8.6817636232833459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9099628912983699     
 Born           1   3.2401888073080719E-002
 Born           2   8.9986986248192355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0531247462056257     
 Born           1   3.1801591384670758E-002
 Born           2   8.6817636236831495E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8190967008555878     
 Born           1   3.1801591384681492E-002
 Born           2   8.6817636253882295E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0531326399085170     
 Born           1   3.2401888073068257E-002
 Born           2   8.9986986251848231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9091338098892203     
 Born           1   3.1801591384673679E-002
 Born           2   8.6817636250560286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8190967008557219     
 Born           1   3.1801591384670584E-002
 Born           2   8.6817636252651943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5896735875936030     
 Born           1   3.1801591384665998E-002
 Born           2   8.6817636246469253E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9099628912984099     
 Born           1   3.2401888073079553E-002
 Born           2   8.9986986260887617E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   462.24612160619330     
 Born           1   1.3699229292050186E-002
 Born           2   1.8153403290002546E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   380.74431910888921     
 Born           1   3.2401888073070644E-002
 Born           2   8.9986986248840695E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9091338098891977     
 Born           1   3.1801591384664117E-002
 Born           2   8.6817636251666891E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5896735875935963     
 Born           1   3.1801591384670536E-002
 Born           2   8.6817636236310929E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8190967008556544     
 Born           1   3.1801591384661466E-002
 Born           2   8.6817636232833459E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9099628912983699     
 Born           1   3.2401888073080719E-002
 Born           2   8.9986986248192355E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0531247462056257     
 Born           1   3.1801591384670758E-002
 Born           2   8.6817636236831495E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8190967008555878     
 Born           1   3.1801591384681492E-002
 Born           2   8.6817636253882295E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0531326399085170     
 Born           1   3.2401888073068257E-002
 Born           2   8.9986986251848231E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9091338098892203     
 Born           1   3.1801591384673679E-002
 Born           2   8.6817636250560286E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8190967008557219     
 Born           1   3.1801591384670584E-002
 Born           2   8.6817636252651943E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5896735875936030     
 Born           1   3.1801591384665998E-002
 Born           2   8.6817636246469253E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9099628912984099     
 Born           1   3.2401888073079553E-002
 Born           2   8.9986986260887617E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   396.65919773975895     
 Born           1   1.3415161533162219E-002
 Born           2   1.7524845989604451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   376.50844476035314     
 Born           1   3.1636429343230035E-002
 Born           2   9.0008857424734738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9029185299834359     
 Born           1   3.1042341050170487E-002
 Born           2   8.6705430870722216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5857224683811859     
 Born           1   3.1042341050180007E-002
 Born           2   8.6705430866037189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8066568190950418     
 Born           1   3.1042341050160335E-002
 Born           2   8.6705430875521396E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9037382894909536     
 Born           1   3.1636429343226448E-002
 Born           2   9.0008857432132385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0472531793546276     
 Born           1   3.1042341050184684E-002
 Born           2   8.6705430863447992E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8066568190949690     
 Born           1   3.1042341050181412E-002
 Born           2   8.6705430864264722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0472601353251330     
 Born           1   3.1636429343224096E-002
 Born           2   9.0008857429504414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9029185299834577     
 Born           1   3.1042341050171885E-002
 Born           2   8.6705430858763019E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8066568190951005     
 Born           1   3.1042341050178952E-002
 Born           2   8.6705430868383795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5857224683811890     
 Born           1   3.1042341050160398E-002
 Born           2   8.6705430860698008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9037382894909975     
 Born           1   3.1636429343217996E-002
 Born           2   9.0008857433766115E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   449.33905393509713     
 Born           1   1.3415161533162219E-002
 Born           2   1.7524845989604451E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   376.50844476035314     
 Born           1   3.1636429343230035E-002
 Born           2   9.0008857424734738E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9029185299834359     
 Born           1   3.1042341050170487E-002
 Born           2   8.6705430870722216E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5857224683811859     
 Born           1   3.1042341050180007E-002
 Born           2   8.6705430866037189E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8066568190950418     
 Born           1   3.1042341050160335E-002
 Born           2   8.6705430875521396E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9037382894909536     
 Born           1   3.1636429343226448E-002
 Born           2   9.0008857432132385E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0472531793546276     
 Born           1   3.1042341050184684E-002
 Born           2   8.6705430863447992E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8066568190949690     
 Born           1   3.1042341050181412E-002
 Born           2   8.6705430864264722E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0472601353251330     
 Born           1   3.1636429343224096E-002
 Born           2   9.0008857429504414E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9029185299834577     
 Born           1   3.1042341050171885E-002
 Born           2   8.6705430858763019E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8066568190951005     
 Born           1   3.1042341050178952E-002
 Born           2   8.6705430868383795E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5857224683811890     
 Born           1   3.1042341050160398E-002
 Born           2   8.6705430860698008E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9037382894909975     
 Born           1   3.1636429343217996E-002
 Born           2   9.0008857433766115E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   390.63484782774418     
 Born           1   1.3228152098992989E-002
 Born           2   1.7146556964474678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   369.61559964270106     
 Born           1   3.0553129353281822E-002
 Born           2   8.8972777960948159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8627146453795898     
 Born           1   2.9972447981592206E-002
 Born           2   8.5578704075206353E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5514203532828352     
 Born           1   2.9972447981611260E-002
 Born           2   8.5578704081594228E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7262304864847131     
 Born           1   2.9972447981602000E-002
 Born           2   8.5578704079100048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8635158415323296     
 Born           1   3.0553129353282145E-002
 Born           2   8.8972777953281372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9820765624335648     
 Born           1   2.9972447981605897E-002
 Born           2   8.5578704075072658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7262304864846447     
 Born           1   2.9972447981613012E-002
 Born           2   8.5578704077452292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9820825275650522     
 Born           1   3.0553129353274835E-002
 Born           2   8.8972777968085096E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8627146453796111     
 Born           1   2.9972447981603277E-002
 Born           2   8.5578704086251351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7262304864847771     
 Born           1   2.9972447981614702E-002
 Born           2   8.5578704079583250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5514203532828428     
 Born           1   2.9972447981604259E-002
 Born           2   8.5578704087709251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8635158415323705     
 Born           1   3.0553129353285243E-002
 Born           2   8.8972777951591196E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   440.31480218912469     
 Born           1   1.3228152098992989E-002
 Born           2   1.7146556964474678E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   369.61559964270106     
 Born           1   3.0553129353281822E-002
 Born           2   8.8972777960948159E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8627146453795898     
 Born           1   2.9972447981592206E-002
 Born           2   8.5578704075206353E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5514203532828352     
 Born           1   2.9972447981611260E-002
 Born           2   8.5578704081594228E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7262304864847131     
 Born           1   2.9972447981602000E-002
 Born           2   8.5578704079100048E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8635158415323296     
 Born           1   3.0553129353282145E-002
 Born           2   8.8972777953281372E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9820765624335648     
 Born           1   2.9972447981605897E-002
 Born           2   8.5578704075072658E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7262304864846447     
 Born           1   2.9972447981613012E-002
 Born           2   8.5578704077452292E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9820825275650522     
 Born           1   3.0553129353274835E-002
 Born           2   8.8972777968085096E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8627146453796111     
 Born           1   2.9972447981603277E-002
 Born           2   8.5578704086251351E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7262304864847771     
 Born           1   2.9972447981614702E-002
 Born           2   8.5578704079583250E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5514203532828428     
 Born           1   2.9972447981604259E-002
 Born           2   8.5578704087709251E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8635158415323705     
 Born           1   3.0553129353285243E-002
 Born           2   8.8972777951591196E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   381.78060668522591     
 Born           1   1.3099787574697999E-002
 Born           2   1.6920729613324117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   360.19493640850476     
 Born           1   2.9218172795953120E-002
 Born           2   8.6954218202640020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7913548617703774     
 Born           1   2.8657233488986803E-002
 Born           2   8.3517202977177106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4892117486955518     
 Born           1   2.8657233488996091E-002
 Born           2   8.3517202981270660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5834842913362079     
 Born           1   2.8657233488993343E-002
 Born           2   8.3517202969759117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7921294300385053     
 Born           1   2.9218172795951628E-002
 Born           2   8.6954218203840909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8622676374086904     
 Born           1   2.8657233488996629E-002
 Born           2   8.3517202976197800E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5834842913361413     
 Born           1   2.8657233489000275E-002
 Born           2   8.3517202978013853E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8622726159421354     
 Born           1   2.9218172795948901E-002
 Born           2   8.6954218203684933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7913548617703956     
 Born           1   2.8657233488995810E-002
 Born           2   8.3517202976615760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5834842913362683     
 Born           1   2.8657233488995119E-002
 Born           2   8.3517202973731986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4892117486955572     
 Born           1   2.8657233489000636E-002
 Born           2   8.3517202981720143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7921294300385431     
 Born           1   2.9218172795955569E-002
 Born           2   8.6954218208166578E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   433.73629098873141     
 Born           1   1.3099787574697999E-002
 Born           2   1.6920729613324117E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   360.19493640850476     
 Born           1   2.9218172795953120E-002
 Born           2   8.6954218202640020E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7913548617703774     
 Born           1   2.8657233488986803E-002
 Born           2   8.3517202977177106E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4892117486955518     
 Born           1   2.8657233488996091E-002
 Born           2   8.3517202981270660E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5834842913362079     
 Born           1   2.8657233488993343E-002
 Born           2   8.3517202969759117E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7921294300385053     
 Born           1   2.9218172795951628E-002
 Born           2   8.6954218203840909E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8622676374086904     
 Born           1   2.8657233488996629E-002
 Born           2   8.3517202976197800E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5834842913361413     
 Born           1   2.8657233489000275E-002
 Born           2   8.3517202978013853E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8622726159421354     
 Born           1   2.9218172795948901E-002
 Born           2   8.6954218203684933E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7913548617703956     
 Born           1   2.8657233488995810E-002
 Born           2   8.3517202976615760E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5834842913362683     
 Born           1   2.8657233488995119E-002
 Born           2   8.3517202973731986E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4892117486955572     
 Born           1   2.8657233489000636E-002
 Born           2   8.3517202981720143E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7921294300385431     
 Born           1   2.9218172795955569E-002
 Born           2   8.6954218208166578E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   370.29528818082798     
 Born           1   1.3007589715349615E-002
 Born           2   1.6785285609932819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   349.04081701295121     
 Born           1   2.7756673633150732E-002
 Born           2   8.4236945887486417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6983159863671111     
 Born           1   2.7219584629216215E-002
 Born           2   8.0799621480984917E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4074811697577174     
 Born           1   2.7219584629222155E-002
 Born           2   8.0799621483216002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3973747954433833     
 Born           1   2.7219584629212815E-002
 Born           2   8.0799621481556657E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6990588095897716     
 Born           1   2.7756673633145369E-002
 Born           2   8.4236945892635903E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7041174417641969     
 Born           1   2.7219584629223199E-002
 Born           2   8.0799621475662148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3973747954433158     
 Born           1   2.7219584629231953E-002
 Born           2   8.0799621472368654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7041214996614293     
 Born           1   2.7756673633141847E-002
 Born           2   8.4236945891461007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6983159863671244     
 Born           1   2.7219584629226898E-002
 Born           2   8.0799621475363410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3973747954434277     
 Born           1   2.7219584629221558E-002
 Born           2   8.0799621474569937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4074811697577210     
 Born           1   2.7219584629212590E-002
 Born           2   8.0799621473934784E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6990588095898076     
 Born           1   2.7756673633140719E-002
 Born           2   8.4236945892371412E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   428.75427371445778     
 Born           1   1.3007589715349615E-002
 Born           2   1.6785285609932819E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   349.04081701295121     
 Born           1   2.7756673633150732E-002
 Born           2   8.4236945887486417E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6983159863671111     
 Born           1   2.7219584629216215E-002
 Born           2   8.0799621480984917E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4074811697577174     
 Born           1   2.7219584629222155E-002
 Born           2   8.0799621483216002E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3973747954433833     
 Born           1   2.7219584629212815E-002
 Born           2   8.0799621481556657E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6990588095897716     
 Born           1   2.7756673633145369E-002
 Born           2   8.4236945892635903E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7041174417641969     
 Born           1   2.7219584629223199E-002
 Born           2   8.0799621475662148E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3973747954433158     
 Born           1   2.7219584629231953E-002
 Born           2   8.0799621472368654E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7041214996614293     
 Born           1   2.7756673633141847E-002
 Born           2   8.4236945891461007E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6983159863671244     
 Born           1   2.7219584629226898E-002
 Born           2   8.0799621475363410E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3973747954434277     
 Born           1   2.7219584629221558E-002
 Born           2   8.0799621474569937E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4074811697577210     
 Born           1   2.7219584629212590E-002
 Born           2   8.0799621473934784E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6990588095898076     
 Born           1   2.7756673633140719E-002
 Born           2   8.4236945892371412E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   357.09567281454292     
 Born           1   1.2939050276146091E-002
 Born           2   1.6702876280746753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   337.36562648737538     
 Born           1   2.6315143433603357E-002
 Born           2   8.1221564966554212E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5966902141363883     
 Born           1   2.5803101367485988E-002
 Born           2   7.7814396127286081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3178671016068635     
 Born           1   2.5803101367502853E-002
 Born           2   7.7814396125690068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1940901976536482     
 Born           1   2.5803101367489971E-002
 Born           2   7.7814396124749468E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5973999840655861     
 Born           1   2.6315143433602708E-002
 Born           2   8.1221564965116885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5303079963758783     
 Born           1   2.5803101367500598E-002
 Born           2   7.7814396118634202E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1940901976535843     
 Born           1   2.5803101367491931E-002
 Born           2   7.7814396129925761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5303112498564682     
 Born           1   2.6315143433597546E-002
 Born           2   8.1221564963292512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5966902141363981     
 Born           1   2.5803101367476978E-002
 Born           2   7.7814396133855262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1940901976536837     
 Born           1   2.5803101367490002E-002
 Born           2   7.7814396134156724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3178671016068577     
 Born           1   2.5803101367477464E-002
 Born           2   7.7814396132768959E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5973999840656181     
 Born           1   2.6315143433603277E-002
 Born           2   8.1221564971116630E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   424.89321421749389     
 Born           1   1.2939050276146091E-002
 Born           2   1.6702876280746753E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   337.36562648737538     
 Born           1   2.6315143433603357E-002
 Born           2   8.1221564966554212E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5966902141363883     
 Born           1   2.5803101367485988E-002
 Born           2   7.7814396127286081E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3178671016068635     
 Born           1   2.5803101367502853E-002
 Born           2   7.7814396125690068E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1940901976536482     
 Born           1   2.5803101367489971E-002
 Born           2   7.7814396124749468E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5973999840655861     
 Born           1   2.6315143433602708E-002
 Born           2   8.1221564965116885E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5303079963758783     
 Born           1   2.5803101367500598E-002
 Born           2   7.7814396118634202E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1940901976535843     
 Born           1   2.5803101367491931E-002
 Born           2   7.7814396129925761E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5303112498564682     
 Born           1   2.6315143433597546E-002
 Born           2   8.1221564963292512E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5966902141363981     
 Born           1   2.5803101367476978E-002
 Born           2   7.7814396133855262E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1940901976536837     
 Born           1   2.5803101367490002E-002
 Born           2   7.7814396134156724E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3178671016068577     
 Born           1   2.5803101367477464E-002
 Born           2   7.7814396132768959E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5973999840656181     
 Born           1   2.6315143433603277E-002
 Born           2   8.1221564971116630E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   343.50565634445269     
 Born           1   1.2887536310471718E-002
 Born           2   1.6651869050513668E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   326.42247016768232     
 Born           1   2.5023387801767150E-002
 Born           2   7.8309283089539751E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4994335671474359     
 Born           1   2.4534784896393338E-002
 Born           2   7.4947890723891982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2319173284337732     
 Born           1   2.4534784896395590E-002
 Born           2   7.4947890711941364E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9995461682199460     
 Born           1   2.4534784896377067E-002
 Born           2   7.4947890718647954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5001126016491013     
 Born           1   2.5023387801767088E-002
 Born           2   7.8309283084054596E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3633816796544682     
 Born           1   2.4534784896390206E-002
 Born           2   7.4947890717920617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9995461682198670     
 Born           1   2.4534784896403122E-002
 Born           2   7.4947890717637789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3633842754480101     
 Born           1   2.5023387801756929E-002
 Born           2   7.8309283090320918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4994335671474510     
 Born           1   2.4534784896389085E-002
 Born           2   7.4947890717839939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9995461682199727     
 Born           1   2.4534784896399684E-002
 Born           2   7.4947890721928384E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2319173284337692     
 Born           1   2.4534784896387621E-002
 Born           2   7.4947890722504461E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5001126016491222     
 Born           1   2.5023387801766255E-002
 Born           2   7.8309283087155210E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   421.90355793694187     
 Born           1   1.2887536310471718E-002
 Born           2   1.6651869050513668E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   326.42247016768232     
 Born           1   2.5023387801767150E-002
 Born           2   7.8309283089539751E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4994335671474359     
 Born           1   2.4534784896393338E-002
 Born           2   7.4947890723891982E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2319173284337732     
 Born           1   2.4534784896395590E-002
 Born           2   7.4947890711941364E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9995461682199460     
 Born           1   2.4534784896377067E-002
 Born           2   7.4947890718647954E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5001126016491013     
 Born           1   2.5023387801767088E-002
 Born           2   7.8309283084054596E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3633816796544682     
 Born           1   2.4534784896390206E-002
 Born           2   7.4947890717920617E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9995461682198670     
 Born           1   2.4534784896403122E-002
 Born           2   7.4947890717637789E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3633842754480101     
 Born           1   2.5023387801756929E-002
 Born           2   7.8309283090320918E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4994335671474510     
 Born           1   2.4534784896389085E-002
 Born           2   7.4947890717839939E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9995461682199727     
 Born           1   2.4534784896399684E-002
 Born           2   7.4947890721928384E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2319173284337692     
 Born           1   2.4534784896387621E-002
 Born           2   7.4947890722504461E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5001126016491222     
 Born           1   2.5023387801766255E-002
 Born           2   7.8309283087155210E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   330.84259235828586     
 Born           1   1.2849726395150847E-002
 Born           2   1.6620131634496560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   317.23455859291425     
 Born           1   2.3974495259857828E-002
 Born           2   7.5823477086420820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4168892930341537     
 Born           1   2.3505524019001772E-002
 Born           2   7.2509828905072788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1588705692254901     
 Born           1   2.3505524019003726E-002
 Born           2   7.2509828901739354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8344320044489368     
 Born           1   2.3505524018996641E-002
 Born           2   7.2509828904251844E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4175427120129611     
 Born           1   2.3974495259853661E-002
 Born           2   7.5823477088010261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2213971984729701     
 Born           1   2.3505524019006189E-002
 Born           2   7.2509828905958405E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8344320044488773     
 Born           1   2.3505524019006175E-002
 Born           2   7.2509828907041645E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2213992952618202     
 Born           1   2.3974495259857499E-002
 Born           2   7.5823477086775544E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4168892930341679     
 Born           1   2.3505524018994792E-002
 Born           2   7.2509828899338538E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8344320044489848     
 Born           1   2.3505524019007754E-002
 Born           2   7.2509828908866303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1588705692254893     
 Born           1   2.3505524019002341E-002
 Born           2   7.2509828904378262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4175427120129891     
 Born           1   2.3974495259862193E-002
 Born           2   7.5823477088468594E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   419.66569939928394     
 Born           1   1.2849726395150847E-002
 Born           2   1.6620131634496560E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   317.23455859291425     
 Born           1   2.3974495259857828E-002
 Born           2   7.5823477086420820E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4168892930341537     
 Born           1   2.3505524019001772E-002
 Born           2   7.2509828905072788E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1588705692254901     
 Born           1   2.3505524019003726E-002
 Born           2   7.2509828901739354E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8344320044489368     
 Born           1   2.3505524018996641E-002
 Born           2   7.2509828904251844E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4175427120129611     
 Born           1   2.3974495259853661E-002
 Born           2   7.5823477088010261E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2213971984729701     
 Born           1   2.3505524019006189E-002
 Born           2   7.2509828905958405E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8344320044488773     
 Born           1   2.3505524019006175E-002
 Born           2   7.2509828907041645E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2213992952618202     
 Born           1   2.3974495259857499E-002
 Born           2   7.5823477086775544E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4168892930341679     
 Born           1   2.3505524018994792E-002
 Born           2   7.2509828899338538E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8344320044489848     
 Born           1   2.3505524019007754E-002
 Born           2   7.2509828908866303E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1588705692254893     
 Born           1   2.3505524019002341E-002
 Born           2   7.2509828904378262E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4175427120129891     
 Born           1   2.3974495259862193E-002
 Born           2   7.5823477088468594E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   320.13958117500658     
 Born           1   1.2824080530999333E-002
 Born           2   1.6601094199414124E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   310.50498154570374     
 Born           1   2.3224221086087227E-002
 Born           2   7.3985760585857659E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3560814292745311     
 Born           1   2.2769599967624045E-002
 Born           2   7.0711363441824197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1050138831652827     
 Born           1   2.2769599967635234E-002
 Born           2   7.0711363445212329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7127976223232508     
 Born           1   2.2769599967634526E-002
 Born           2   7.0711363447575239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3567161936618253     
 Born           1   2.3224221086090256E-002
 Born           2   7.3985760587970119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1166594344142826     
 Born           1   2.2769599967644268E-002
 Born           2   7.0711363445550302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7127976223231940     
 Born           1   2.2769599967632177E-002
 Born           2   7.0711363442705681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1166611908390554     
 Born           1   2.3224221086087488E-002
 Born           2   7.3985760585155083E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3560814292745436     
 Born           1   2.2769599967626258E-002
 Born           2   7.0711363442673236E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7127976223232935     
 Born           1   2.2769599967622938E-002
 Born           2   7.0711363441986990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1050138831652823     
 Born           1   2.2769599967629582E-002
 Born           2   7.0711363441954057E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3567161936618479     
 Born           1   2.3224221086086825E-002
 Born           2   7.3985760588488395E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   418.12952296679862     
 Born           1   1.2824080530999333E-002
 Born           2   1.6601094199414124E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   310.50498154570374     
 Born           1   2.3224221086087227E-002
 Born           2   7.3985760585857659E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3560814292745311     
 Born           1   2.2769599967624045E-002
 Born           2   7.0711363441824197E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1050138831652827     
 Born           1   2.2769599967635234E-002
 Born           2   7.0711363445212329E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7127976223232508     
 Born           1   2.2769599967634526E-002
 Born           2   7.0711363447575239E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3567161936618253     
 Born           1   2.3224221086090256E-002
 Born           2   7.3985760587970119E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1166594344142826     
 Born           1   2.2769599967644268E-002
 Born           2   7.0711363445550302E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7127976223231940     
 Born           1   2.2769599967632177E-002
 Born           2   7.0711363442705681E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1166611908390554     
 Born           1   2.3224221086087488E-002
 Born           2   7.3985760585155083E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3560814292745436     
 Born           1   2.2769599967626258E-002
 Born           2   7.0711363442673236E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7127976223232935     
 Born           1   2.2769599967622938E-002
 Born           2   7.0711363441986990E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1050138831652823     
 Born           1   2.2769599967629582E-002
 Born           2   7.0711363441954057E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3567161936618479     
 Born           1   2.3224221086086825E-002
 Born           2   7.3985760588488395E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   312.06619276944298     
 Born           1   1.2809953845698174E-002
 Born           2   1.6591383732418959E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   306.64819775578138     
 Born           1   2.2800549032517183E-002
 Born           2   7.2927295276643307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3211293134796969     
 Born           1   2.2354141614216241E-002
 Born           2   6.9676805744146278E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0740423125209717     
 Born           1   2.2354141614223715E-002
 Born           2   6.9676805747098222E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6428827392668612     
 Born           1   2.2354141614212279E-002
 Born           2   6.9676805740715402E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3217534264085566     
 Born           1   2.2800549032529076E-002
 Born           2   7.2927295279840118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0564096790661104     
 Born           1   2.2354141614216901E-002
 Born           2   6.9676805743106881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6428827392668195     
 Born           1   2.2354141614216949E-002
 Born           2   6.9676805742607565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0564112488583657     
 Born           1   2.2800549032520025E-002
 Born           2   7.2927295278007803E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3211293134797160     
 Born           1   2.2354141614208713E-002
 Born           2   6.9676805741819675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6428827392669083     
 Born           1   2.2354141614220592E-002
 Born           2   6.9676805746399440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0740423125209722     
 Born           1   2.2354141614212262E-002
 Born           2   6.9676805742064339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3217534264085780     
 Born           1   2.2800549032516861E-002
 Born           2   7.2927295280558646E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   417.27783208648628     
 Born           1   1.2809953845698174E-002
 Born           2   1.6591383732418959E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   306.64819775578138     
 Born           1   2.2800549032517183E-002
 Born           2   7.2927295276643307E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3211293134796969     
 Born           1   2.2354141614216241E-002
 Born           2   6.9676805744146278E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0740423125209717     
 Born           1   2.2354141614223715E-002
 Born           2   6.9676805747098222E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6428827392668612     
 Born           1   2.2354141614212279E-002
 Born           2   6.9676805740715402E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3217534264085566     
 Born           1   2.2800549032529076E-002
 Born           2   7.2927295279840118E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0564096790661104     
 Born           1   2.2354141614216901E-002
 Born           2   6.9676805743106881E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6428827392668195     
 Born           1   2.2354141614216949E-002
 Born           2   6.9676805742607565E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0564112488583657     
 Born           1   2.2800549032520025E-002
 Born           2   7.2927295278007803E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3211293134797160     
 Born           1   2.2354141614208713E-002
 Born           2   6.9676805741819675E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6428827392669083     
 Born           1   2.2354141614220592E-002
 Born           2   6.9676805746399440E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0740423125209722     
 Born           1   2.2354141614212262E-002
 Born           2   6.9676805742064339E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3217534264085780     
 Born           1   2.2800549032516861E-002
 Born           2   7.2927295280558646E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   312.05300861685225     
 Born           1   1.2757968343854568E-002
 Born           2   1.6559678395277774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   291.74129281962507     
 Born           1   2.1203023209357765E-002
 Born           2   6.8807705584492289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1855151714207945     
 Born           1   2.0788298732433826E-002
 Born           2   6.5657915911395919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9537844567748008     
 Born           1   2.0788298732442780E-002
 Born           2   6.5657915911302326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3716135469377670     
 Born           1   2.0788298732434325E-002
 Born           2   6.5657915909568510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1860983761691895     
 Born           1   2.1203023209357817E-002
 Born           2   6.8807705581701986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8223640077822414     
 Born           1   2.0788298732440615E-002
 Born           2   6.5657915914966943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3716135469377120     
 Born           1   2.0788298732439547E-002
 Born           2   6.5657915913622681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8223649066671621     
 Born           1   2.1203023209352738E-002
 Born           2   6.8807705580985844E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1855151714207990     
 Born           1   2.0788298732439116E-002
 Born           2   6.5657915911847476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3716135469378017     
 Born           1   2.0788298732442992E-002
 Born           2   6.5657915910432931E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9537844567748013     
 Born           1   2.0788298732432951E-002
 Born           2   6.5657915906928464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1860983761692134     
 Born           1   2.1203023209359916E-002
 Born           2   6.8807705581645404E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   414.11663255558739     
 Born           1   1.2757968343854568E-002
 Born           2   1.6559678395277774E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   291.74129281962507     
 Born           1   2.1203023209357765E-002
 Born           2   6.8807705584492289E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1855151714207945     
 Born           1   2.0788298732433826E-002
 Born           2   6.5657915911395919E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9537844567748008     
 Born           1   2.0788298732442780E-002
 Born           2   6.5657915911302326E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.3716135469377670     
 Born           1   2.0788298732434325E-002
 Born           2   6.5657915909568510E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1860983761691895     
 Born           1   2.1203023209357817E-002
 Born           2   6.8807705581701986E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.8223640077822414     
 Born           1   2.0788298732440615E-002
 Born           2   6.5657915914966943E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.3716135469377120     
 Born           1   2.0788298732439547E-002
 Born           2   6.5657915913622681E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.8223649066671621     
 Born           1   2.1203023209352738E-002
 Born           2   6.8807705580985844E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1855151714207990     
 Born           1   2.0788298732439116E-002
 Born           2   6.5657915911847476E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.3716135469378017     
 Born           1   2.0788298732442992E-002
 Born           2   6.5657915910432931E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9537844567748013     
 Born           1   2.0788298732432951E-002
 Born           2   6.5657915906928464E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1860983761692134     
 Born           1   2.1203023209359916E-002
 Born           2   6.8807705581645404E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   305.36624023149869     
 Born           1   1.2592500696683186E-002
 Born           2   1.6481582421223554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   242.57865823055229     
 Born           1   1.6344832411416096E-002
 Born           2   5.5021681846485307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7353021478511088     
 Born           1   1.6034136327141096E-002
 Born           2   5.2274228659074708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5537950803868557     
 Born           1   1.6034136327144354E-002
 Born           2   5.2274228664232563E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4710552996793052     
 Born           1   1.6034136327138852E-002
 Born           2   5.2274228660417262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7357531525815244     
 Born           1   1.6344832411417553E-002
 Born           2   5.5021681850907368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0430002586124978     
 Born           1   1.6034136327142807E-002
 Born           2   5.2274228662037392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4710552996792603     
 Born           1   1.6034136327147619E-002
 Born           2   5.2274228662624528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0429993881376300     
 Born           1   1.6344832411419572E-002
 Born           2   5.5021681849681948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7353021478511159     
 Born           1   1.6034136327144566E-002
 Born           2   5.2274228658497228E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4710552996793442     
 Born           1   1.6034136327143286E-002
 Born           2   5.2274228663518812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5537950803868559     
 Born           1   1.6034136327144358E-002
 Born           2   5.2274228659696884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7357531525815453     
 Born           1   1.6344832411418986E-002
 Born           2   5.5021681848114158E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   403.95509602180374     
 Born           1   1.2592500696683186E-002
 Born           2   1.6481582421223554E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   242.57865823055229     
 Born           1   1.6344832411416096E-002
 Born           2   5.5021681846485307E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7353021478511088     
 Born           1   1.6034136327141096E-002
 Born           2   5.2274228659074708E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5537950803868557     
 Born           1   1.6034136327144354E-002
 Born           2   5.2274228664232563E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4710552996793052     
 Born           1   1.6034136327138852E-002
 Born           2   5.2274228660417262E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7357531525815244     
 Born           1   1.6344832411417553E-002
 Born           2   5.5021681850907368E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.0430002586124978     
 Born           1   1.6034136327142807E-002
 Born           2   5.2274228662037392E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4710552996792603     
 Born           1   1.6034136327147619E-002
 Born           2   5.2274228662624528E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.0429993881376300     
 Born           1   1.6344832411419572E-002
 Born           2   5.5021681849681948E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7353021478511159     
 Born           1   1.6034136327144566E-002
 Born           2   5.2274228658497228E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4710552996793442     
 Born           1   1.6034136327143286E-002
 Born           2   5.2274228663518812E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5537950803868559     
 Born           1   1.6034136327144358E-002
 Born           2   5.2274228659696884E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7357531525815453     
 Born           1   1.6344832411418986E-002
 Born           2   5.5021681848114158E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   249.67710161648145     
 Born           1   1.2421251033151099E-002
 Born           2   1.6401431045782710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   199.08188912770621     
 Born           1   1.2614066929664401E-002
 Born           2   4.2687388812315819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3361484371550199     
 Born           1   1.2394834528160087E-002
 Born           2   4.0366022829370663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1983974381211564     
 Born           1   1.2394834528165753E-002
 Born           2   4.0366022827005158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6726344003462721     
 Born           1   1.2394834528160786E-002
 Born           2   4.0366022829808898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3364859640626841     
 Born           1   1.2614066929664741E-002
 Born           2   4.2687388812526208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3495869206808813     
 Born           1   1.2394834528163685E-002
 Born           2   4.0366022827646307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6726344003462335     
 Born           1   1.2394834528160837E-002
 Born           2   4.0366022826772535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3495849505878841     
 Born           1   1.2614066929667387E-002
 Born           2   4.2687388811732877E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3361484371550274     
 Born           1   1.2394834528159695E-002
 Born           2   4.0366022830832127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6726344003462978     
 Born           1   1.2394834528163574E-002
 Born           2   4.0366022827229432E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1983974381211571     
 Born           1   1.2394834528158503E-002
 Born           2   4.0366022829596143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3364859640626963     
 Born           1   1.2614066929664826E-002
 Born           2   4.2687388813215063E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   393.64355271704557     
 Born           1   1.2421251033151099E-002
 Born           2   1.6401431045782710E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   199.08188912770621     
 Born           1   1.2614066929664401E-002
 Born           2   4.2687388812315819E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3361484371550199     
 Born           1   1.2394834528160087E-002
 Born           2   4.0366022829370663E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1983974381211564     
 Born           1   1.2394834528165753E-002
 Born           2   4.0366022827005158E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.6726344003462721     
 Born           1   1.2394834528160786E-002
 Born           2   4.0366022829808898E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3364859640626841     
 Born           1   1.2614066929664741E-002
 Born           2   4.2687388812526208E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3495869206808813     
 Born           1   1.2394834528163685E-002
 Born           2   4.0366022827646307E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.6726344003462335     
 Born           1   1.2394834528160837E-002
 Born           2   4.0366022826772535E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3495849505878841     
 Born           1   1.2614066929667387E-002
 Born           2   4.2687388811732877E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3361484371550274     
 Born           1   1.2394834528159695E-002
 Born           2   4.0366022830832127E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.6726344003462978     
 Born           1   1.2394834528163574E-002
 Born           2   4.0366022827229432E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1983974381211571     
 Born           1   1.2394834528158503E-002
 Born           2   4.0366022829596143E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3364859640626963     
 Born           1   1.2614066929664826E-002
 Born           2   4.2687388813215063E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   196.73493171376671     
 Born           1   1.2327672259648247E-002
 Born           2   1.6265179948641967E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   201.23713647794025     
 Born           1   1.1606890973577737E-002
 Born           2   4.1170657149415342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2822998651877195     
 Born           1   1.1405595688617752E-002
 Born           2   3.8813918320441299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1512789203641149     
 Born           1   1.1405595688621975E-002
 Born           2   3.8813918320176273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5649175136689317     
 Born           1   1.1405595688621123E-002
 Born           2   3.8813918322118824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2826176493315586     
 Born           1   1.1606890973580409E-002
 Born           2   4.1170657149652356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2589335602242548     
 Born           1   1.1405595688616854E-002
 Born           2   3.8813918319777517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5649175136689051     
 Born           1   1.1405595688623378E-002
 Born           2   3.8813918318257906E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2589308268059041     
 Born           1   1.1606890973584525E-002
 Born           2   4.1170657148374685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2822998651877202     
 Born           1   1.1405595688620818E-002
 Born           2   3.8813918315197867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5649175136689570     
 Born           1   1.1405595688621831E-002
 Born           2   3.8813918317645345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1512789203641189     
 Born           1   1.1405595688614656E-002
 Born           2   3.8813918318007130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2826176493315740     
 Born           1   1.1606890973578659E-002
 Born           2   4.1170657147321118E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   389.62210513357292     
 Born           1   1.2327672259648247E-002
 Born           2   1.6265179948641967E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   201.23713647794025     
 Born           1   1.1606890973577737E-002
 Born           2   4.1170657149415342E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2822998651877195     
 Born           1   1.1405595688617752E-002
 Born           2   3.8813918320441299E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1512789203641149     
 Born           1   1.1405595688621975E-002
 Born           2   3.8813918320176273E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.5649175136689317     
 Born           1   1.1405595688621123E-002
 Born           2   3.8813918322118824E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2826176493315586     
 Born           1   1.1606890973580409E-002
 Born           2   4.1170657149652356E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2589335602242548     
 Born           1   1.1405595688616854E-002
 Born           2   3.8813918319777517E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.5649175136689051     
 Born           1   1.1405595688623378E-002
 Born           2   3.8813918318257906E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2589308268059041     
 Born           1   1.1606890973584525E-002
 Born           2   4.1170657148374685E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2822998651877202     
 Born           1   1.1405595688620818E-002
 Born           2   3.8813918315197867E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.5649175136689570     
 Born           1   1.1405595688621831E-002
 Born           2   3.8813918317645345E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1512789203641189     
 Born           1   1.1405595688614656E-002
 Born           2   3.8813918318007130E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2826176493315740     
 Born           1   1.1606890973578659E-002
 Born           2   4.1170657147321118E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   195.80550830835858     
 Born           1   1.2227439403778833E-002
 Born           2   1.6047375172571941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   224.38297234626199     
 Born           1   1.0804417376788965E-002
 Born           2   4.3243853820363477E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3385179433142915     
 Born           1   1.0602044276107767E-002
 Born           2   4.0615305399500261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2032640309872427     
 Born           1   1.0602044276112239E-002
 Born           2   4.0615305400278786E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6773593780152094     
 Born           1   1.0602044276111498E-002
 Born           2   4.0615305402242717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3388414354227325     
 Born           1   1.0804417376786052E-002
 Born           2   4.3243853822909875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3632843104627148     
 Born           1   1.0602044276112867E-002
 Born           2   4.0615305401698678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6773593780151757     
 Born           1   1.0602044276114865E-002
 Born           2   4.0615305400554424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3632803232742345     
 Born           1   1.0804417376786821E-002
 Born           2   4.3243853821281376E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3385179433143013     
 Born           1   1.0602044276110134E-002
 Born           2   4.0615305397601451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6773593780152445     
 Born           1   1.0602044276110787E-002
 Born           2   4.0615305399753131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2032640309872404     
 Born           1   1.0602044276109560E-002
 Born           2   4.0615305396609636E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3388414354227411     
 Born           1   1.0804417376782147E-002
 Born           2   4.3243853823252219E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   386.56515291618012     
 Born           1   1.2227439403778833E-002
 Born           2   1.6047375172571941E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   224.38297234626199     
 Born           1   1.0804417376788965E-002
 Born           2   4.3243853820363477E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3385179433142915     
 Born           1   1.0602044276107767E-002
 Born           2   4.0615305399500261E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2032640309872427     
 Born           1   1.0602044276112239E-002
 Born           2   4.0615305400278786E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.6773593780152094     
 Born           1   1.0602044276111498E-002
 Born           2   4.0615305402242717E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3388414354227325     
 Born           1   1.0804417376786052E-002
 Born           2   4.3243853822909875E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3632843104627148     
 Born           1   1.0602044276112867E-002
 Born           2   4.0615305401698678E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.6773593780151757     
 Born           1   1.0602044276114865E-002
 Born           2   4.0615305400554424E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3632803232742345     
 Born           1   1.0804417376786821E-002
 Born           2   4.3243853821281376E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3385179433143013     
 Born           1   1.0602044276110134E-002
 Born           2   4.0615305397601451E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.6773593780152445     
 Born           1   1.0602044276110787E-002
 Born           2   4.0615305399753131E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2032640309872404     
 Born           1   1.0602044276109560E-002
 Born           2   4.0615305396609636E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3388414354227411     
 Born           1   1.0804417376782147E-002
 Born           2   4.3243853823252219E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   219.60479081508535     
 Born           1   1.2137452305726605E-002
 Born           2   1.5851096606725784E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   249.01391129387468     
 Born           1   9.8283255175241422E-003
 Born           2   4.5485312079764533E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3997537889689147     
 Born           1   9.6227731446450037E-003
 Born           2   4.2725994668326215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2598024924887208     
 Born           1   9.6227731446485217E-003
 Born           2   4.2725994672943113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7998377426790393     
 Born           1   9.6227731446475468E-003
 Born           2   4.2725994669029523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4000839542762185     
 Born           1   9.8283255175218142E-003
 Born           2   4.5485312077731762E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4766412375548459     
 Born           1   9.6227731446527805E-003
 Born           2   4.2725994667494489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7998377426789975     
 Born           1   9.6227731446496042E-003
 Born           2   4.2725994670434080E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4766359508112066     
 Born           1   9.8283255175247407E-003
 Born           2   4.5485312081821542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3997537889689211     
 Born           1   9.6227731446463342E-003
 Born           2   4.2725994666622011E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7998377426790610     
 Born           1   9.6227731446537155E-003
 Born           2   4.2725994669275203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2598024924887228     
 Born           1   9.6227731446481852E-003
 Born           2   4.2725994669913060E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4000839542762269     
 Born           1   9.8283255175247546E-003
 Born           2   4.5485312077604504E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   383.89038234928660     
 Born           1   1.2137452305726605E-002
 Born           2   1.5851096606725784E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   249.01391129387468     
 Born           1   9.8283255175241422E-003
 Born           2   4.5485312079764533E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3997537889689147     
 Born           1   9.6227731446450037E-003
 Born           2   4.2725994668326215E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2598024924887208     
 Born           1   9.6227731446485217E-003
 Born           2   4.2725994672943113E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7998377426790393     
 Born           1   9.6227731446475468E-003
 Born           2   4.2725994669029523E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4000839542762185     
 Born           1   9.8283255175218142E-003
 Born           2   4.5485312077731762E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4766412375548459     
 Born           1   9.6227731446527805E-003
 Born           2   4.2725994667494489E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7998377426789975     
 Born           1   9.6227731446496042E-003
 Born           2   4.2725994670434080E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4766359508112066     
 Born           1   9.8283255175247407E-003
 Born           2   4.5485312081821542E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3997537889689211     
 Born           1   9.6227731446463342E-003
 Born           2   4.2725994666622011E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7998377426790610     
 Born           1   9.6227731446537155E-003
 Born           2   4.2725994669275203E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2598024924887228     
 Born           1   9.6227731446481852E-003
 Born           2   4.2725994669913060E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4000839542762269     
 Born           1   9.8283255175247546E-003
 Born           2   4.5485312077604504E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   244.96510153283086     
 Born           1   1.2060366085922680E-002
 Born           2   1.5682779426203273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   274.08707611039904     
 Born           1   8.8597666175840428E-003
 Born           2   4.7779615205699993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4628596191407655     
 Born           1   8.6640824273248943E-003
 Born           2   4.5560589170538234E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3179860065863434     
 Born           1   8.6640824273497459E-003
 Born           2   4.5560589168608361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9260567125704728     
 Born           1   8.6640824273299596E-003
 Born           2   4.5560589172924543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4631970938238892     
 Born           1   8.8597666175836681E-003
 Born           2   4.7779615199920179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5931704510857330     
 Born           1   8.6640824273489011E-003
 Born           2   4.5560589166845801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9260567125704222     
 Born           1   8.6640824273479331E-003
 Born           2   4.5560589169521226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5931638867777709     
 Born           1   8.8597666175872000E-003
 Born           2   4.7779615208576063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4628596191407746     
 Born           1   8.6640824273257616E-003
 Born           2   4.5560589171028761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9260567125704977     
 Born           1   8.6640824273497459E-003
 Born           2   4.5560589168358222E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3179860065863431     
 Born           1   8.6640824273259958E-003
 Born           2   4.5560589170564221E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4631970938238918     
 Born           1   8.8597666175854357E-003
 Born           2   4.7779615205046558E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   381.90881200660249     
 Born           1   1.2060366085922680E-002
 Born           2   1.5682779426203273E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   274.08707611039904     
 Born           1   8.8597666175840428E-003
 Born           2   4.7779615205699993E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4628596191407655     
 Born           1   8.6640824273248943E-003
 Born           2   4.5560589170538234E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3179860065863434     
 Born           1   8.6640824273497459E-003
 Born           2   4.5560589168608361E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9260567125704728     
 Born           1   8.6640824273299596E-003
 Born           2   4.5560589172924543E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4631970938238892     
 Born           1   8.8597666175836681E-003
 Born           2   4.7779615199920179E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5931704510857330     
 Born           1   8.6640824273489011E-003
 Born           2   4.5560589166845801E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9260567125704222     
 Born           1   8.6640824273479331E-003
 Born           2   4.5560589169521226E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5931638867777709     
 Born           1   8.8597666175872000E-003
 Born           2   4.7779615208576063E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4628596191407746     
 Born           1   8.6640824273257616E-003
 Born           2   4.5560589171028761E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9260567125704977     
 Born           1   8.6640824273497459E-003
 Born           2   4.5560589168358222E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3179860065863431     
 Born           1   8.6640824273259958E-003
 Born           2   4.5560589170564221E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4631970938238918     
 Born           1   8.8597666175854357E-003
 Born           2   4.7779615205046558E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   270.85125201291100     
 Born           1   1.1998627832158467E-002
 Born           2   1.5548472225271782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   297.82645052174303     
 Born           1   8.9902001249455455E-003
 Born           2   4.9925213627897972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5222297859522491     
 Born           1   8.7794070721381144E-003
 Born           2   4.8170997526702808E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3726583065889422     
 Born           1   8.7794070721638334E-003
 Born           2   4.8170997535700772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0448042796722636     
 Born           1   8.7794070721409646E-003
 Born           2   4.8170997526772258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5225744939459420     
 Born           1   8.9902001249450737E-003
 Born           2   4.9925213626038558E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7025640949008722     
 Born           1   8.7794070721655803E-003
 Born           2   4.8170997535047906E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0448042796722135     
 Born           1   8.7794070721670565E-003
 Born           2   4.8170997537125732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7025563787458409     
 Born           1   8.9902001249476341E-003
 Born           2   4.9925213627142960E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5222297859522562     
 Born           1   8.7794070721410496E-003
 Born           2   4.8170997536227694E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0448042796722934     
 Born           1   8.7794070721661632E-003
 Born           2   4.8170997537029143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3726583065889417     
 Born           1   8.7794070721367145E-003
 Born           2   4.8170997531585648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5225744939459440     
 Born           1   8.9902001249527620E-003
 Born           2   4.9925213625536674E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   380.22985267940442     
 Born           1   1.1998627832158467E-002
 Born           2   1.5548472225271782E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   297.82645052174303     
 Born           1   8.9902001249455455E-003
 Born           2   4.9925213627897972E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5222297859522491     
 Born           1   8.7794070721381144E-003
 Born           2   4.8170997526702808E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3726583065889422     
 Born           1   8.7794070721638334E-003
 Born           2   4.8170997535700772E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0448042796722636     
 Born           1   8.7794070721409646E-003
 Born           2   4.8170997526772258E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5225744939459420     
 Born           1   8.9902001249450737E-003
 Born           2   4.9925213626038558E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7025640949008722     
 Born           1   8.7794070721655803E-003
 Born           2   4.8170997535047906E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0448042796722135     
 Born           1   8.7794070721670565E-003
 Born           2   4.8170997537125732E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7025563787458409     
 Born           1   8.9902001249476341E-003
 Born           2   4.9925213627142960E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5222297859522562     
 Born           1   8.7794070721410496E-003
 Born           2   4.8170997536227694E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0448042796722934     
 Born           1   8.7794070721661632E-003
 Born           2   4.8170997537029143E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3726583065889417     
 Born           1   8.7794070721367145E-003
 Born           2   4.8170997531585648E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5225744939459440     
 Born           1   8.9902001249527620E-003
 Born           2   4.9925213625536674E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   295.48920344185541     
 Born           1   1.1954271635347584E-002
 Born           2   1.5453305136375368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   317.74017984472908     
 Born           1   9.0995196935252914E-003
 Born           2   5.1638692134302585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5698958388582311     
 Born           1   8.8765215079050809E-003
 Born           2   5.0231138103116915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4165079969462016     
 Born           1   8.8765215079276809E-003
 Born           2   5.0231138104060422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1401424289072031     
 Born           1   8.8765215079069440E-003
 Born           2   5.0231138103059981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5702465901375400     
 Born           1   9.0995196935294547E-003
 Born           2   5.1638692138290477E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7902340786838340     
 Born           1   8.8765215079291294E-003
 Born           2   5.0231138105876826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1401424289071591     
 Born           1   8.8765215079270980E-003
 Born           2   5.0231138105211688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7902254706048457     
 Born           1   9.0995196935235705E-003
 Born           2   5.1638692128460511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5698958388582340     
 Born           1   8.8765215079070602E-003
 Born           2   5.0231138101532963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1401424289072346     
 Born           1   8.8765215079272299E-003
 Born           2   5.0231138105030064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4165079969461938     
 Born           1   8.8765215079049907E-003
 Born           2   5.0231138102130352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5702465901375531     
 Born           1   9.0995196935293281E-003
 Born           2   5.1638692131821775E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   379.09593433334015     
 Born           1   1.1954271635347584E-002
 Born           2   1.5453305136375368E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   317.74017984472908     
 Born           1   9.0995196935252914E-003
 Born           2   5.1638692134302585E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5698958388582311     
 Born           1   8.8765215079050809E-003
 Born           2   5.0231138103116915E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4165079969462016     
 Born           1   8.8765215079276809E-003
 Born           2   5.0231138104060422E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1401424289072031     
 Born           1   8.8765215079069440E-003
 Born           2   5.0231138103059981E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5702465901375400     
 Born           1   9.0995196935294547E-003
 Born           2   5.1638692138290477E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7902340786838340     
 Born           1   8.8765215079291294E-003
 Born           2   5.0231138105876826E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1401424289071591     
 Born           1   8.8765215079270980E-003
 Born           2   5.0231138105211688E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7902254706048457     
 Born           1   9.0995196935235705E-003
 Born           2   5.1638692128460511E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5698958388582340     
 Born           1   8.8765215079070602E-003
 Born           2   5.0231138101532963E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1401424289072346     
 Born           1   8.8765215079272299E-003
 Born           2   5.0231138105030064E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4165079969461938     
 Born           1   8.8765215079049907E-003
 Born           2   5.0231138102130352E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5702465901375531     
 Born           1   9.0995196935293281E-003
 Born           2   5.1638692131821775E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   316.37621504445252     
 Born           1   1.1928725815961863E-002
 Born           2   1.5400972068766004E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   331.07448589034044     
 Born           1   9.1647744731071581E-003
 Born           2   5.2612901892382653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5971603106109418     
 Born           1   8.9348070575234733E-003
 Born           2   5.1393057571899634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4415677650258854     
 Born           1   8.9348070575502470E-003
 Born           2   5.1393057575521764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1946749374339847     
 Born           1   8.9348070575239261E-003
 Born           2   5.1393057573777825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5975146268335045     
 Born           1   9.1647744731139166E-003
 Born           2   5.2612901897071508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8403034441561914     
 Born           1   8.9348070575545387E-003
 Born           2   5.1393057575251750E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1946749374339563     
 Born           1   8.9348070575450880E-003
 Born           2   5.1393057569480210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8402943413415307     
 Born           1   9.1647744731097706E-003
 Born           2   5.2612901889828984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5971603106109431     
 Born           1   8.9348070575222798E-003
 Born           2   5.1393057569107637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1946749374340295     
 Born           1   8.9348070575489859E-003
 Born           2   5.1393057571012249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4415677650258860     
 Born           1   8.9348070575228419E-003
 Born           2   5.1393057567955849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5975146268335090     
 Born           1   9.1647744731125011E-003
 Born           2   5.2612901893635143E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   378.64049954013547     
 Born           1   1.1928725815961863E-002
 Born           2   1.5400972068766004E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   331.07448589034044     
 Born           1   9.1647744731071581E-003
 Born           2   5.2612901892382653E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5971603106109418     
 Born           1   8.9348070575234733E-003
 Born           2   5.1393057571899634E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4415677650258854     
 Born           1   8.9348070575502470E-003
 Born           2   5.1393057575521764E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1946749374339847     
 Born           1   8.9348070575239261E-003
 Born           2   5.1393057573777825E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5975146268335045     
 Born           1   9.1647744731139166E-003
 Born           2   5.2612901897071508E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8403034441561914     
 Born           1   8.9348070575545387E-003
 Born           2   5.1393057575251750E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1946749374339563     
 Born           1   8.9348070575450880E-003
 Born           2   5.1393057569480210E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8402943413415307     
 Born           1   9.1647744731097706E-003
 Born           2   5.2612901889828984E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5971603106109431     
 Born           1   8.9348070575222798E-003
 Born           2   5.1393057569107637E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1946749374340295     
 Born           1   8.9348070575489859E-003
 Born           2   5.1393057571012249E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4415677650258860     
 Born           1   8.9348070575228419E-003
 Born           2   5.1393057567955849E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5975146268335090     
 Born           1   9.1647744731125011E-003
 Born           2   5.2612901893635143E-005
 end RHOVAL
10.11.2023 12:22:27:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:22:27:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.88931303
          p =  0.89386587
          d =  9.99351921
          ns   9.99351921
          -------------------
          TOT 11.77257947
   ==========================
      2   s =  0.70430921
          p =  0.67844280
          d =  9.57711944
          ns   9.57711944
          -------------------
          TOT 10.95464855
   ==========================
      3   s =  0.70430927
          p =  0.67842548
          d =  9.57712525
          ns   9.57712525
          -------------------
          TOT 10.95463720
   ==========================
      4   s =  0.70430927
          p =  0.67842548
          d =  9.57712525
          ns   9.57712525
          -------------------
          TOT 10.95463720
   ==========================
      5   s =  0.70430927
          p =  0.67842548
          d =  9.57712525
          ns   9.57712525
          -------------------
          TOT 10.95463720
   ==========================
      6   s =  0.70430921
          p =  0.67844280
          d =  9.57711944
          ns   9.57711944
          -------------------
          TOT 10.95464855
   ==========================
      7   s =  0.70430927
          p =  0.67842548
          d =  9.57712525
          ns   9.57712525
          -------------------
          TOT 10.95463720
   ==========================
      8   s =  0.70430927
          p =  0.67842548
          d =  9.57712525
          ns   9.57712525
          -------------------
          TOT 10.95463720
   ==========================
      9   s =  0.70430921
          p =  0.67844280
          d =  9.57711944
          ns   9.57711944
          -------------------
          TOT 10.95464855
   ==========================
     10   s =  0.70430927
          p =  0.67842548
          d =  9.57712525
          ns   9.57712525
          -------------------
          TOT 10.95463720
   ==========================
     11   s =  0.70430927
          p =  0.67842548
          d =  9.57712525
          ns   9.57712525
          -------------------
          TOT 10.95463720
   ==========================
     12   s =  0.70430927
          p =  0.67842548
          d =  9.57712525
          ns   9.57712525
          -------------------
          TOT 10.95463720
   ==========================
     13   s =  0.70430921
          p =  0.67844280
          d =  9.57711944
          ns   9.57711944
          -------------------
          TOT 10.95464855

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

10.11.2023 12:22:27:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:22:27:  >>>>>>>>>>>>>>>>>>>>> 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 12:22:27:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:27:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.772579
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.227421

  Atom    2 charge in wigner seitz cell =   28.954649
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.045351

  Atom    3 charge in wigner seitz cell =   28.954637
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.045363

  Atom    4 charge in wigner seitz cell =   28.954637
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.045363

  Atom    5 charge in wigner seitz cell =   28.954637
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.045363

  Atom    6 charge in wigner seitz cell =   28.954649
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.045351

  Atom    7 charge in wigner seitz cell =   28.954637
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.045363

  Atom    8 charge in wigner seitz cell =   28.954637
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.045363

  Atom    9 charge in wigner seitz cell =   28.954649
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.045351

  Atom   10 charge in wigner seitz cell =   28.954637
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.045363

  Atom   11 charge in wigner seitz cell =   28.954637
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.045363

  Atom   12 charge in wigner seitz cell =   28.954637
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.045363

  Atom   13 charge in wigner seitz cell =   28.954649
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.045351

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:22:27:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:27:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:27:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:27:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:22:27:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:27:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:27:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:27:  >>>>>>>>>>>>>>>>>>>>> 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 12:22:28:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:28:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:28:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:28:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:28:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:28:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  8.9077D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  9.8414D-02
      rms-error for atom  2 :v+ + v- =  6.9631D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  9.1632D-02
      rms-error for atom  3 :v+ + v- =  6.9633D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  9.1635D-02
      rms-error for atom  4 :v+ + v- =  6.9633D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  9.1635D-02
      rms-error for atom  5 :v+ + v- =  6.9633D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  9.1635D-02
      rms-error for atom  6 :v+ + v- =  6.9631D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  9.1632D-02
      rms-error for atom  7 :v+ + v- =  6.9633D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  9.1635D-02
      rms-error for atom  8 :v+ + v- =  6.9633D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  9.1635D-02
      rms-error for atom  9 :v+ + v- =  6.9631D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  9.1632D-02
      rms-error for atom 10 :v+ + v- =  6.9633D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  9.1635D-02
      rms-error for atom 11 :v+ + v- =  6.9633D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  9.1635D-02
      rms-error for atom 12 :v+ + v- =  6.9633D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  9.1635D-02
      rms-error for atom 13 :v+ + v- =  6.9631D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  9.1632D-02
      ITERATION   4 average rms-error : v+ + v- =  1.1654D-01
10.11.2023 12:22:28:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:28:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   1.0660767069354347E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   4.9394061425704549E-018
 cutting pot. ispin           1 iatom           1 ilm           4 rms   5.3217678035685867E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   5.5785532702505740E-017
 cutting pot. ispin           1 iatom           1 ilm           6 rms   2.3066189653352685E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   3.0332927705270693E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   3.4893862391891446E-018
 cutting pot. ispin           1 iatom           1 ilm           9 rms   1.8158259222606976E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   2.9982821001305726E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   1.3894405505285010E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   8.4447008749968472E-018
 cutting pot. ispin           1 iatom           1 ilm          13 rms   4.1000320229021123E-018
 cutting pot. ispin           1 iatom           1 ilm          14 rms   4.7651049230504179E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   5.4055008622939898E-019
 cutting pot. ispin           1 iatom           1 ilm          16 rms   5.7984556808181892E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   2.5288113112115915E-019
 cutting pot. ispin           1 iatom           1 ilm          18 rms   2.4667984297153278E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   8.9314890712640562E-018
 cutting pot. ispin           1 iatom           1 ilm          20 rms   8.8034114281682290E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   2.9471940040118625E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   1.3451206713874025E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   3.1111305285637017E-018
 cutting pot. ispin           1 iatom           2 ilm           3 rms   1.8801101799650835E-016
 cutting pot. ispin           1 iatom           2 ilm           6 rms   2.8494747694193578E-017
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.1513250887558523E-016
 cutting pot. ispin           1 iatom           2 ilm           9 rms   2.0727142102313413E-016
 cutting pot. ispin           1 iatom           2 ilm          11 rms   3.3865041579533140E-018
 cutting pot. ispin           1 iatom           2 ilm          13 rms   2.1663585667731374E-017
 cutting pot. ispin           1 iatom           2 ilm          15 rms   3.1640496320083781E-017
 cutting pot. ispin           1 iatom           2 ilm          17 rms   4.0140578598256030E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   3.8221587852474809E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   3.5438324680843133E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   3.2090490814868351E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   4.6027876170061558E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   5.6009212866547612E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.2306126378318373E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   1.9309551874778465E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   4.1363319597190910E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   3.3278362137865044E-018
 cutting pot. ispin           1 iatom           3 ilm          10 rms   3.0733201505911401E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   5.4330454038129137E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   3.3725016178923175E-017
 cutting pot. ispin           1 iatom           3 ilm          15 rms   5.7826865084284137E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   8.0017981267695880E-019
 cutting pot. ispin           1 iatom           3 ilm          18 rms   2.9905493778734428E-018
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.1462330837185549E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   1.9232624584860603E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   1.2526255618358956E-004
 cutting pot. ispin           1 iatom           3 ilm          23 rms   3.3640740330809340E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   3.3164699879102092E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   3.7783267692485007E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   8.5437179712561979E-017
 cutting pot. ispin           1 iatom           4 ilm           8 rms   4.3007858674535001E-017
 cutting pot. ispin           1 iatom           4 ilm          11 rms   4.7684230398456458E-018
 cutting pot. ispin           1 iatom           4 ilm          14 rms   3.3186091456245518E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   5.7826865084263646E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   4.6461257675591448E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   5.7654495964441876E-019
 cutting pot. ispin           1 iatom           4 ilm          18 rms   3.3164699879137665E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   1.3601066887421312E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   1.2526255618514084E-004
 cutting pot. ispin           1 iatom           4 ilm          22 rms   2.2001556843668213E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   3.3640740330806820E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   7.0248379340084863E-018
 cutting pot. ispin           1 iatom           5 ilm           2 rms   2.4480215844284311E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   3.0247391998652997E-017
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.8743938310502472E-017
 cutting pot. ispin           1 iatom           5 ilm          10 rms   2.7835506181498223E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   2.7055823847952212E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   2.3222152138873362E-017
 cutting pot. ispin           1 iatom           5 ilm          15 rms   5.7826865084284387E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   1.3062569453876847E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   3.7544877619828778E-018
 cutting pot. ispin           1 iatom           5 ilm          19 rms   5.3207559583666433E-018
 cutting pot. ispin           1 iatom           5 ilm          20 rms   2.0915504004722442E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   1.2526255618359005E-004
 cutting pot. ispin           1 iatom           5 ilm          23 rms   3.3640740330808728E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   3.3164699879102200E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   2.4676056206647808E-016
 cutting pot. ispin           1 iatom           6 ilm           6 rms   2.2783781433068302E-018
 cutting pot. ispin           1 iatom           6 ilm           8 rms   1.1581745782684772E-016
 cutting pot. ispin           1 iatom           6 ilm           9 rms   1.7504591861009616E-016
 cutting pot. ispin           1 iatom           6 ilm          11 rms   3.2643066420720213E-018
 cutting pot. ispin           1 iatom           6 ilm          13 rms   2.9644087415349010E-017
 cutting pot. ispin           1 iatom           6 ilm          15 rms   3.8143338479824623E-017
 cutting pot. ispin           1 iatom           6 ilm          17 rms   4.0246878362485213E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   4.4457572794181288E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   3.5438324680843339E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   3.1628822000258925E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   5.2005520410533594E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   4.8143168647968220E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   1.4048474193001369E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   4.0259978298840973E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   8.4340909097171536E-017
 cutting pot. ispin           1 iatom           7 ilm           8 rms   4.3216811012444471E-017
 cutting pot. ispin           1 iatom           7 ilm          11 rms   2.9425649777397926E-018
 cutting pot. ispin           1 iatom           7 ilm          14 rms   3.3224435873337305E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   5.7826865084263830E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   4.0130844314881410E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   5.3794984532610569E-019
 cutting pot. ispin           1 iatom           7 ilm          18 rms   3.3164699879137665E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   9.2728012099821604E-018
 cutting pot. ispin           1 iatom           7 ilm          20 rms   1.2526255618514032E-004
 cutting pot. ispin           1 iatom           7 ilm          22 rms   2.1040889270768962E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   3.3640740330807047E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   6.8117929317269142E-018
 cutting pot. ispin           1 iatom           8 ilm           4 rms   2.1483177386267025E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   1.1696397497958554E-016
 cutting pot. ispin           1 iatom           8 ilm           8 rms   5.8052569948257006E-017
 cutting pot. ispin           1 iatom           8 ilm          11 rms   9.6724145226381472E-018
 cutting pot. ispin           1 iatom           8 ilm          14 rms   2.1936285336052082E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   5.7826865084261336E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   3.1060722560346552E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   5.1517923148732975E-019
 cutting pot. ispin           1 iatom           8 ilm          18 rms   3.3164699879137459E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   1.3976375245154054E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   1.2526255618514011E-004
 cutting pot. ispin           1 iatom           8 ilm          22 rms   3.0881884125756431E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   3.3640740330806017E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   7.7500795097445569E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   2.1479437781997417E-016
 cutting pot. ispin           1 iatom           9 ilm           6 rms   3.3238910288368091E-018
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.0753322328153078E-016
 cutting pot. ispin           1 iatom           9 ilm           9 rms   5.0978549264140453E-017
 cutting pot. ispin           1 iatom           9 ilm          11 rms   4.6848977669524479E-018
 cutting pot. ispin           1 iatom           9 ilm          13 rms   2.6192601175461914E-017
 cutting pot. ispin           1 iatom           9 ilm          15 rms   1.5295761114566701E-017
 cutting pot. ispin           1 iatom           9 ilm          17 rms   4.0249953879702737E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   3.0475595012472619E-018
 cutting pot. ispin           1 iatom           9 ilm          19 rms   3.5438324680843328E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   1.3172533805917619E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   4.1050979211023023E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   2.0458649137532025E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.1214150336852581E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   5.1715860472828861E-018
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.1000838995395681E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   5.4440506360615788E-017
 cutting pot. ispin           1 iatom          10 ilm          10 rms   3.7916221684896340E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   3.4042150655325269E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   4.5070333232949674E-017
 cutting pot. ispin           1 iatom          10 ilm          15 rms   5.7826865084288322E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   6.1677549395225130E-019
 cutting pot. ispin           1 iatom          10 ilm          18 rms   8.9454205856541228E-018
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.2896861917654640E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   2.6148839799155882E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   1.2526255618358989E-004
 cutting pot. ispin           1 iatom          10 ilm          23 rms   3.3640740330810793E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   3.3164699879102217E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   2.1482863153674249E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   2.6799587704599085E-018
 cutting pot. ispin           1 iatom          11 ilm           8 rms   5.7871755690158021E-017
 cutting pot. ispin           1 iatom          11 ilm          11 rms   8.4243730719646886E-018
 cutting pot. ispin           1 iatom          11 ilm          14 rms   2.7161280215992721E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   5.7826865084259786E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   2.3614628706351733E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   6.0481267772614619E-019
 cutting pot. ispin           1 iatom          11 ilm          18 rms   3.3164699879137692E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   9.6571452797965959E-018
 cutting pot. ispin           1 iatom          11 ilm          20 rms   1.2526255618514054E-004
 cutting pot. ispin           1 iatom          11 ilm          22 rms   3.0417815428562673E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   3.3640740330805990E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   7.8218383632940119E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   3.2314869131944868E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   5.9452860391251343E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   4.0921907488095249E-018
 cutting pot. ispin           1 iatom          12 ilm          10 rms   3.1772740035642236E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   6.4923494574433826E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   2.1222338488268781E-017
 cutting pot. ispin           1 iatom          12 ilm          15 rms   5.7826865084288366E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   5.5760283993784916E-019
 cutting pot. ispin           1 iatom          12 ilm          18 rms   1.0516512401021439E-017
 cutting pot. ispin           1 iatom          12 ilm          19 rms   6.5899414200011461E-018
 cutting pot. ispin           1 iatom          12 ilm          20 rms   1.3924948276275519E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   1.2526255618359097E-004
 cutting pot. ispin           1 iatom          12 ilm          23 rms   3.3640740330811362E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   3.3164699879102303E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   2.1942410309830396E-016
 cutting pot. ispin           1 iatom          13 ilm           6 rms   5.5619570286704318E-017
 cutting pot. ispin           1 iatom          13 ilm           8 rms   7.8066645922899323E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   1.6950054947623231E-017
 cutting pot. ispin           1 iatom          13 ilm          11 rms   3.0749408340757917E-018
 cutting pot. ispin           1 iatom          13 ilm          13 rms   2.3491730430555777E-017
 cutting pot. ispin           1 iatom          13 ilm          15 rms   3.0662988930318805E-017
 cutting pot. ispin           1 iatom          13 ilm          17 rms   4.0263547748381163E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   7.2956432290355785E-018
 cutting pot. ispin           1 iatom          13 ilm          19 rms   3.5438324680843149E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   3.0055593744183565E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   2.9850685971604228E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   1.8676111349045465E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   8.8109064864887992E-018
10.11.2023 12:22:28:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:28:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:28:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:28:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1586.02080110 p =  -474.17010302

       valence  contribution :  s =    -0.40280092 p =    -0.25323704
                                d =    -5.73713781
                                ns      0.00170409
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -2066.58237580
                                   band energy per atom :   -6.3914716841

     coulomb  contribution :   0   1550.27668372  1     -0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00028412
     --------------------------------------------------------------------
     tot. coulomb contribution :   1550.27696783

     ex.-cor. contribution :   0   -138.26425938  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00215801
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -138.26210136

     eff. pot. contribution     :  -2937.04525151
     total double counting contribution                 :  -1525.03038504

   Total contribution of atom  1 = -3591.61276084
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.35162845 p =  -430.58666899

       valence  contribution :  s =    -0.27163579 p =    -0.18637474
                                d =    -1.92015060
                                ns      0.00192416
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.31453441
                                   band energy per atom :   -2.3762369718

     coulomb  contribution :   0   1428.53823616  1     -0.00030407
                               2      0.00000769  3      0.00000753
                               4      0.00028340
     --------------------------------------------------------------------
     tot. coulomb contribution :   1428.53823072

     ex.-cor. contribution :   0   -130.38619454  1     -0.00002243
                               2     -0.00000386  3      0.00000030
                               4      0.00254079
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.38367972

     eff. pot. contribution     :  -2704.30814302
     total double counting contribution                 :  -1406.15359202

   Total contribution of atom  2 = -3309.46812643
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.35162394 p =  -430.58666103

       valence  contribution :  s =    -0.27163054 p =    -0.18636777
                                d =    -1.92014419
                                ns      0.00192415
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.31450332
                                   band energy per atom :   -2.3762183512

     coulomb  contribution :   0   1428.53857050  1     -0.00030346
                               2      0.00000761  3      0.00000761
                               4      0.00028341
     --------------------------------------------------------------------
     tot. coulomb contribution :   1428.53856567

     ex.-cor. contribution :   0   -130.38620595  1     -0.00002234
                               2     -0.00000385  3      0.00000029
                               4      0.00254073
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.38369112

     eff. pot. contribution     :  -2704.30847189
     total double counting contribution                 :  -1406.15359734

   Total contribution of atom  3 = -3309.46810066
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.35162394 p =  -430.58666103

       valence  contribution :  s =    -0.27163054 p =    -0.18636777
                                d =    -1.92014419
                                ns      0.00192415
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.31450332
                                   band energy per atom :   -2.3762183512

     coulomb  contribution :   0   1428.53857050  1     -0.00030346
                               2      0.00000761  3      0.00000761
                               4      0.00028341
     --------------------------------------------------------------------
     tot. coulomb contribution :   1428.53856567

     ex.-cor. contribution :   0   -130.38620595  1     -0.00002234
                               2     -0.00000385  3      0.00000029
                               4      0.00254073
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.38369112

     eff. pot. contribution     :  -2704.30847189
     total double counting contribution                 :  -1406.15359734

   Total contribution of atom  4 = -3309.46810066
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.35162394 p =  -430.58666103

       valence  contribution :  s =    -0.27163054 p =    -0.18636777
                                d =    -1.92014419
                                ns      0.00192415
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.31450332
                                   band energy per atom :   -2.3762183512

     coulomb  contribution :   0   1428.53857050  1     -0.00030346
                               2      0.00000761  3      0.00000761
                               4      0.00028341
     --------------------------------------------------------------------
     tot. coulomb contribution :   1428.53856567

     ex.-cor. contribution :   0   -130.38620595  1     -0.00002234
                               2     -0.00000385  3      0.00000029
                               4      0.00254073
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.38369112

     eff. pot. contribution     :  -2704.30847189
     total double counting contribution                 :  -1406.15359734

   Total contribution of atom  5 = -3309.46810066
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.35162845 p =  -430.58666899

       valence  contribution :  s =    -0.27163579 p =    -0.18637474
                                d =    -1.92015060
                                ns      0.00192416
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.31453441
                                   band energy per atom :   -2.3762369718

     coulomb  contribution :   0   1428.53823616  1     -0.00030407
                               2      0.00000769  3      0.00000753
                               4      0.00028340
     --------------------------------------------------------------------
     tot. coulomb contribution :   1428.53823072

     ex.-cor. contribution :   0   -130.38619454  1     -0.00002243
                               2     -0.00000386  3      0.00000030
                               4      0.00254079
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.38367972

     eff. pot. contribution     :  -2704.30814302
     total double counting contribution                 :  -1406.15359202

   Total contribution of atom  6 = -3309.46812643
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.35162394 p =  -430.58666103

       valence  contribution :  s =    -0.27163054 p =    -0.18636777
                                d =    -1.92014419
                                ns      0.00192415
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.31450332
                                   band energy per atom :   -2.3762183512

     coulomb  contribution :   0   1428.53857050  1     -0.00030346
                               2      0.00000761  3      0.00000761
                               4      0.00028341
     --------------------------------------------------------------------
     tot. coulomb contribution :   1428.53856567

     ex.-cor. contribution :   0   -130.38620595  1     -0.00002234
                               2     -0.00000385  3      0.00000029
                               4      0.00254073
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.38369112

     eff. pot. contribution     :  -2704.30847189
     total double counting contribution                 :  -1406.15359734

   Total contribution of atom  7 = -3309.46810066
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.35162394 p =  -430.58666103

       valence  contribution :  s =    -0.27163054 p =    -0.18636777
                                d =    -1.92014419
                                ns      0.00192415
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.31450332
                                   band energy per atom :   -2.3762183512

     coulomb  contribution :   0   1428.53857050  1     -0.00030346
                               2      0.00000761  3      0.00000761
                               4      0.00028341
     --------------------------------------------------------------------
     tot. coulomb contribution :   1428.53856567

     ex.-cor. contribution :   0   -130.38620595  1     -0.00002234
                               2     -0.00000385  3      0.00000029
                               4      0.00254073
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.38369112

     eff. pot. contribution     :  -2704.30847189
     total double counting contribution                 :  -1406.15359734

   Total contribution of atom  8 = -3309.46810066
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.35162845 p =  -430.58666899

       valence  contribution :  s =    -0.27163579 p =    -0.18637474
                                d =    -1.92015060
                                ns      0.00192416
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.31453441
                                   band energy per atom :   -2.3762369718

     coulomb  contribution :   0   1428.53823616  1     -0.00030407
                               2      0.00000769  3      0.00000753
                               4      0.00028340
     --------------------------------------------------------------------
     tot. coulomb contribution :   1428.53823072

     ex.-cor. contribution :   0   -130.38619454  1     -0.00002243
                               2     -0.00000386  3      0.00000030
                               4      0.00254079
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.38367972

     eff. pot. contribution     :  -2704.30814302
     total double counting contribution                 :  -1406.15359202

   Total contribution of atom  9 = -3309.46812643
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.35162394 p =  -430.58666103

       valence  contribution :  s =    -0.27163054 p =    -0.18636777
                                d =    -1.92014419
                                ns      0.00192415
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.31450332
                                   band energy per atom :   -2.3762183512

     coulomb  contribution :   0   1428.53857050  1     -0.00030346
                               2      0.00000761  3      0.00000761
                               4      0.00028341
     --------------------------------------------------------------------
     tot. coulomb contribution :   1428.53856567

     ex.-cor. contribution :   0   -130.38620595  1     -0.00002234
                               2     -0.00000385  3      0.00000029
                               4      0.00254073
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.38369112

     eff. pot. contribution     :  -2704.30847189
     total double counting contribution                 :  -1406.15359734

   Total contribution of atom 10 = -3309.46810066
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.35162394 p =  -430.58666103

       valence  contribution :  s =    -0.27163054 p =    -0.18636777
                                d =    -1.92014419
                                ns      0.00192415
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.31450332
                                   band energy per atom :   -2.3762183512

     coulomb  contribution :   0   1428.53857050  1     -0.00030346
                               2      0.00000761  3      0.00000761
                               4      0.00028341
     --------------------------------------------------------------------
     tot. coulomb contribution :   1428.53856567

     ex.-cor. contribution :   0   -130.38620595  1     -0.00002234
                               2     -0.00000385  3      0.00000029
                               4      0.00254073
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.38369112

     eff. pot. contribution     :  -2704.30847189
     total double counting contribution                 :  -1406.15359734

   Total contribution of atom 11 = -3309.46810066
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.35162394 p =  -430.58666103

       valence  contribution :  s =    -0.27163054 p =    -0.18636777
                                d =    -1.92014419
                                ns      0.00192415
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.31450332
                                   band energy per atom :   -2.3762183512

     coulomb  contribution :   0   1428.53857050  1     -0.00030346
                               2      0.00000761  3      0.00000761
                               4      0.00028341
     --------------------------------------------------------------------
     tot. coulomb contribution :   1428.53856567

     ex.-cor. contribution :   0   -130.38620595  1     -0.00002234
                               2     -0.00000385  3      0.00000029
                               4      0.00254073
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.38369112

     eff. pot. contribution     :  -2704.30847189
     total double counting contribution                 :  -1406.15359734

   Total contribution of atom 12 = -3309.46810066
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.35162845 p =  -430.58666899

       valence  contribution :  s =    -0.27163579 p =    -0.18637474
                                d =    -1.92015060
                                ns      0.00192416
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.31453441
                                   band energy per atom :   -2.3762369718

     coulomb  contribution :   0   1428.53823616  1     -0.00030407
                               2      0.00000769  3      0.00000753
                               4      0.00028340
     --------------------------------------------------------------------
     tot. coulomb contribution :   1428.53823072

     ex.-cor. contribution :   0   -130.38619454  1     -0.00002243
                               2     -0.00000386  3      0.00000030
                               4      0.00254079
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.38367972

     eff. pot. contribution     :  -2704.30814302
     total double counting contribution                 :  -1406.15359202

   Total contribution of atom 13 = -3309.46812643
                                   sum of band energies :  -34.9061663806
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43305.23007184
                                eV  :  -589202.29931138
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:22:28:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            5
10.11.2023 12:22:28:  >>>>>>>>>>>>>>>>>>>>>  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   1204.5820101671659     
 Born           1   3.1479350586707193E-002
 Born           2   5.1679017248028483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   147.37321178678326     
 Born           1   3.5358809076340959E-002
 Born           2   8.6798917901282697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1257103283248906     
 Born           1   3.4902964981698426E-002
 Born           2   8.3759128594866522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1258422188027066     
 Born           1   3.4902964981702062E-002
 Born           2   8.3759128595789801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2501109470306471     
 Born           1   3.4902964981702790E-002
 Born           2   8.3759128600119102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1254977104606434     
 Born           1   3.5358809076357474E-002
 Born           2   8.6798917896471970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2500218844182980     
 Born           1   3.4902964981701028E-002
 Born           2   8.3759128603633828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2503873939009695     
 Born           1   3.4902964981711408E-002
 Born           2   8.3759128595049413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2500428855590817     
 Born           1   3.5358809076341521E-002
 Born           2   8.6798917907870797E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1257103283249044     
 Born           1   3.4902964981705496E-002
 Born           2   8.3759128605968156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2501109470306053     
 Born           1   3.4902964981700674E-002
 Born           2   8.3759128592957689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1258422188026596     
 Born           1   3.4902964981710742E-002
 Born           2   8.3759128602638354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1254977104606474     
 Born           1   3.5358809076337303E-002
 Born           2   8.6798917897210528E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1254.9955288433521     
 Born           1   3.1479350586707193E-002
 Born           2   5.1679017248028483E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   147.37321178678326     
 Born           1   3.5358809076340959E-002
 Born           2   8.6798917901282697E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1257103283248906     
 Born           1   3.4902964981698426E-002
 Born           2   8.3759128594866522E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.1258422188027066     
 Born           1   3.4902964981702062E-002
 Born           2   8.3759128595789801E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2501109470306471     
 Born           1   3.4902964981702790E-002
 Born           2   8.3759128600119102E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1254977104606434     
 Born           1   3.5358809076357474E-002
 Born           2   8.6798917896471970E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.2500218844182980     
 Born           1   3.4902964981701028E-002
 Born           2   8.3759128603633828E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2503873939009695     
 Born           1   3.4902964981711408E-002
 Born           2   8.3759128595049413E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.2500428855590817     
 Born           1   3.5358809076341521E-002
 Born           2   8.6798917907870797E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1257103283249044     
 Born           1   3.4902964981705496E-002
 Born           2   8.3759128605968156E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2501109470306053     
 Born           1   3.4902964981700674E-002
 Born           2   8.3759128592957689E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.1258422188026596     
 Born           1   3.4902964981710742E-002
 Born           2   8.3759128602638354E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1254977104606474     
 Born           1   3.5358809076337303E-002
 Born           2   8.6798917897210528E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   124.02054566998646     
 Born           1   3.0723722018398160E-002
 Born           2   4.9997961064700013E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   138.49674720808039     
 Born           1   3.5123174312123903E-002
 Born           2   8.5838340717105409E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1188026368719441     
 Born           1   3.4669878132358639E-002
 Born           2   8.2840067229429854E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1189342358143612     
 Born           1   3.4669878132363392E-002
 Born           2   8.2840067241987978E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2362992922396252     
 Born           1   3.4669878132370338E-002
 Born           2   8.2840067239049181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1185905098745801     
 Born           1   3.5123174312120649E-002
 Born           2   8.5838340716051144E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2362104532846390     
 Born           1   3.4669878132369283E-002
 Born           2   8.2840067237847234E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2365751192051393     
 Born           1   3.4669878132364287E-002
 Born           2   8.2840067241447165E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2362313932715789     
 Born           1   3.5123174312127761E-002
 Born           2   8.5838340712952725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1188026368719575     
 Born           1   3.4669878132366112E-002
 Born           2   8.2840067225879675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2362992922395906     
 Born           1   3.4669878132364870E-002
 Born           2   8.2840067237596011E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1189342358143097     
 Born           1   3.4669878132360187E-002
 Born           2   8.2840067211079218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1185905098745841     
 Born           1   3.5123174312126679E-002
 Born           2   8.5838340716088847E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1228.5406447065927     
 Born           1   3.0723722018398160E-002
 Born           2   4.9997961064700013E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   138.49674720808039     
 Born           1   3.5123174312123903E-002
 Born           2   8.5838340717105409E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1188026368719441     
 Born           1   3.4669878132358639E-002
 Born           2   8.2840067229429854E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.1189342358143612     
 Born           1   3.4669878132363392E-002
 Born           2   8.2840067241987978E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2362992922396252     
 Born           1   3.4669878132370338E-002
 Born           2   8.2840067239049181E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1185905098745801     
 Born           1   3.5123174312120649E-002
 Born           2   8.5838340716051144E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.2362104532846390     
 Born           1   3.4669878132369283E-002
 Born           2   8.2840067237847234E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2365751192051393     
 Born           1   3.4669878132364287E-002
 Born           2   8.2840067241447165E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.2362313932715789     
 Born           1   3.5123174312127761E-002
 Born           2   8.5838340712952725E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1188026368719575     
 Born           1   3.4669878132366112E-002
 Born           2   8.2840067225879675E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2362992922395906     
 Born           1   3.4669878132364870E-002
 Born           2   8.2840067237596011E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.1189342358143097     
 Born           1   3.4669878132360187E-002
 Born           2   8.2840067211079218E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1185905098745841     
 Born           1   3.5123174312126679E-002
 Born           2   8.5838340716088847E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   94.709807614955395     
 Born           1   2.9432975665283898E-002
 Born           2   4.7214227159811671E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   122.20466961465981     
 Born           1   3.4671705235151153E-002
 Born           2   8.4061757739676879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1049808286273377     
 Born           1   3.4223695495271364E-002
 Born           2   8.1149893415466274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1051118442108372     
 Born           1   3.4223695495282022E-002
 Born           2   8.1149893393882140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2086627509902028     
 Born           1   3.4223695495278934E-002
 Born           2   8.1149893398780972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1047696865452603     
 Born           1   3.4671705235143124E-002
 Born           2   8.4061757750312252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2085743594830713     
 Born           1   3.4223695495282286E-002
 Born           2   8.1149893387541793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2089373415964060     
 Born           1   3.4223695495279018E-002
 Born           2   8.1149893386814863E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2085951839512674     
 Born           1   3.4671705235148849E-002
 Born           2   8.4061757752681139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1049808286273501     
 Born           1   3.4223695495269477E-002
 Born           2   8.1149893410374535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2086627509901628     
 Born           1   3.4223695495280697E-002
 Born           2   8.1149893383772374E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1051118442107848     
 Born           1   3.4223695495265390E-002
 Born           2   8.1149893410698630E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1047696865452634     
 Born           1   3.4671705235146483E-002
 Born           2   8.4061757745424384E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1182.2161087416428     
 Born           1   2.9432975665283898E-002
 Born           2   4.7214227159811671E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   122.20466961465981     
 Born           1   3.4671705235151153E-002
 Born           2   8.4061757739676879E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1049808286273377     
 Born           1   3.4223695495271364E-002
 Born           2   8.1149893415466274E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.1051118442108372     
 Born           1   3.4223695495282022E-002
 Born           2   8.1149893393882140E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2086627509902028     
 Born           1   3.4223695495278934E-002
 Born           2   8.1149893398780972E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1047696865452603     
 Born           1   3.4671705235143124E-002
 Born           2   8.4061757750312252E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.2085743594830713     
 Born           1   3.4223695495282286E-002
 Born           2   8.1149893387541793E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2089373415964060     
 Born           1   3.4223695495279018E-002
 Born           2   8.1149893386814863E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.2085951839512674     
 Born           1   3.4671705235148849E-002
 Born           2   8.4061757752681139E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1049808286273501     
 Born           1   3.4223695495269477E-002
 Born           2   8.1149893410374535E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2086627509901628     
 Born           1   3.4223695495280697E-002
 Born           2   8.1149893383772374E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.1051118442107848     
 Born           1   3.4223695495265390E-002
 Born           2   8.1149893410698630E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1047696865452634     
 Born           1   3.4671705235146483E-002
 Born           2   8.4061757745424384E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   107.34450391926305     
 Born           1   2.9023159377833840E-002
 Born           2   4.6341739589479390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   117.27317220136243     
 Born           1   3.4501202408296697E-002
 Born           2   8.3434262864604162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0979789583284649     
 Born           1   3.4055220356684394E-002
 Born           2   8.0552070789222395E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0981096772590249     
 Born           1   3.4055220356686434E-002
 Born           2   8.0552070785691542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1946619760181294     
 Born           1   3.4055220356687343E-002
 Born           2   8.0552070790436661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0977682965572968     
 Born           1   3.4501202408296038E-002
 Born           2   8.3434262864470846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1945737877464282     
 Born           1   3.4055220356700701E-002
 Born           2   8.0552070783426819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1949359429641859     
 Born           1   3.4055220356697113E-002
 Born           2   8.0552070789220443E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1945945622885183     
 Born           1   3.4501202408297030E-002
 Born           2   8.3434262867955770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0979789583284765     
 Born           1   3.4055220356677816E-002
 Born           2   8.0552070792384037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1946619760180992     
 Born           1   3.4055220356695198E-002
 Born           2   8.0552070791296745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0981096772589769     
 Born           1   3.4055220356677816E-002
 Born           2   8.0552070793004377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0977682965573030     
 Born           1   3.4501202408293623E-002
 Born           2   8.3434262865747576E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1167.1140107854746     
 Born           1   2.9023159377833840E-002
 Born           2   4.6341739589479390E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   117.27317220136243     
 Born           1   3.4501202408296697E-002
 Born           2   8.3434262864604162E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0979789583284649     
 Born           1   3.4055220356684394E-002
 Born           2   8.0552070789222395E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.0981096772590249     
 Born           1   3.4055220356686434E-002
 Born           2   8.0552070785691542E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1946619760181294     
 Born           1   3.4055220356687343E-002
 Born           2   8.0552070790436661E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0977682965572968     
 Born           1   3.4501202408296038E-002
 Born           2   8.3434262864470846E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.1945737877464282     
 Born           1   3.4055220356700701E-002
 Born           2   8.0552070783426819E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1949359429641859     
 Born           1   3.4055220356697113E-002
 Born           2   8.0552070789220443E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.1945945622885183     
 Born           1   3.4501202408297030E-002
 Born           2   8.3434262867955770E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0979789583284765     
 Born           1   3.4055220356677816E-002
 Born           2   8.0552070792384037E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1946619760180992     
 Born           1   3.4055220356695198E-002
 Born           2   8.0552070791296745E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.0981096772589769     
 Born           1   3.4055220356677816E-002
 Born           2   8.0552070793004377E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0977682965573030     
 Born           1   3.4501202408293623E-002
 Born           2   8.3434262865747576E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   118.24212153451425     
 Born           1   2.9001772914316683E-002
 Born           2   4.6347074159636787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   119.08773207099733     
 Born           1   3.4475158385878842E-002
 Born           2   8.3504968076757543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0888778365167986     
 Born           1   3.4029468737392807E-002
 Born           2   8.0611517328025474E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0890081665451472     
 Born           1   3.4029468737403798E-002
 Born           2   8.0611517301753941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1764617479145061     
 Born           1   3.4029468737390038E-002
 Born           2   8.0611517329388777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0886677397353957     
 Born           1   3.4475158385877273E-002
 Born           2   8.3504968081515903E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1763737502713996     
 Born           1   3.4029468737399329E-002
 Born           2   8.0611517307014734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1767349123076736     
 Born           1   3.4029468737399926E-002
 Born           2   8.0611517321096691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1763944855239741     
 Born           1   3.4475158385878710E-002
 Born           2   8.3504968082126783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0888778365168110     
 Born           1   3.4029468737392765E-002
 Born           2   8.0611517338103039E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1764617479144697     
 Born           1   3.4029468737382128E-002
 Born           2   8.0611517315964254E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0890081665451015     
 Born           1   3.4029468737391225E-002
 Born           2   8.0611517324945161E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0886677397353997     
 Born           1   3.4475158385876094E-002
 Born           2   8.3504968078189245E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1164.7380657636793     
 Born           1   2.9001772914316683E-002
 Born           2   4.6347074159636787E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   119.08773207099733     
 Born           1   3.4475158385878842E-002
 Born           2   8.3504968076757543E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0888778365167986     
 Born           1   3.4029468737392807E-002
 Born           2   8.0611517328025474E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.0890081665451472     
 Born           1   3.4029468737403798E-002
 Born           2   8.0611517301753941E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1764617479145061     
 Born           1   3.4029468737390038E-002
 Born           2   8.0611517329388777E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0886677397353957     
 Born           1   3.4475158385877273E-002
 Born           2   8.3504968081515903E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.1763737502713996     
 Born           1   3.4029468737399329E-002
 Born           2   8.0611517307014734E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1767349123076736     
 Born           1   3.4029468737399926E-002
 Born           2   8.0611517321096691E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.1763944855239741     
 Born           1   3.4475158385878710E-002
 Born           2   8.3504968082126783E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0888778365168110     
 Born           1   3.4029468737392765E-002
 Born           2   8.0611517338103039E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1764617479144697     
 Born           1   3.4029468737382128E-002
 Born           2   8.0611517315964254E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.0890081665451015     
 Born           1   3.4029468737391225E-002
 Born           2   8.0611517324945161E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0886677397353997     
 Born           1   3.4475158385876094E-002
 Born           2   8.3504968078189245E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   121.08169929359900     
 Born           1   2.8963581619030433E-002
 Born           2   4.6357381910317149E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   122.43606407908442     
 Born           1   3.4429966691776545E-002
 Born           2   8.3636981675893593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0726951261982474     
 Born           1   3.3984782578380300E-002
 Born           2   8.0723039677305474E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0728247647431766     
 Born           1   3.3984782578406758E-002
 Born           2   8.0723039710827325E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1440999157647029     
 Born           1   3.3984782578396683E-002
 Born           2   8.0723039681594334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0724860341277251     
 Born           1   3.4429966691787418E-002
 Born           2   8.3636981678392313E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1440122572240172     
 Born           1   3.3984782578404447E-002
 Born           2   8.0723039709708591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1443716531692116     
 Born           1   3.3984782578415640E-002
 Born           2   8.0723039706486369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1440329225798136     
 Born           1   3.4429966691790735E-002
 Born           2   8.3636981680859862E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0726951261982602     
 Born           1   3.3984782578380633E-002
 Born           2   8.0723039683924040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1440999157646639     
 Born           1   3.3984782578408285E-002
 Born           2   8.0723039700952289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0728247647431313     
 Born           1   3.3984782578382382E-002
 Born           2   8.0723039682906422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0724860341277314     
 Born           1   3.4429966691797868E-002
 Born           2   8.3636981677309520E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1160.4981216509589     
 Born           1   2.8963581619030433E-002
 Born           2   4.6357381910317149E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   122.43606407908442     
 Born           1   3.4429966691776545E-002
 Born           2   8.3636981675893593E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0726951261982474     
 Born           1   3.3984782578380300E-002
 Born           2   8.0723039677305474E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.0728247647431766     
 Born           1   3.3984782578406758E-002
 Born           2   8.0723039710827325E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1440999157647029     
 Born           1   3.3984782578396683E-002
 Born           2   8.0723039681594334E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0724860341277251     
 Born           1   3.4429966691787418E-002
 Born           2   8.3636981678392313E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.1440122572240172     
 Born           1   3.3984782578404447E-002
 Born           2   8.0723039709708591E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1443716531692116     
 Born           1   3.3984782578415640E-002
 Born           2   8.0723039706486369E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.1440329225798136     
 Born           1   3.4429966691790735E-002
 Born           2   8.3636981680859862E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0726951261982602     
 Born           1   3.3984782578380633E-002
 Born           2   8.0723039683924040E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1440999157646639     
 Born           1   3.3984782578408285E-002
 Born           2   8.0723039700952289E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.0728247647431313     
 Born           1   3.3984782578382382E-002
 Born           2   8.0723039682906422E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0724860341277314     
 Born           1   3.4429966691797868E-002
 Born           2   8.3636981677309520E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   125.79912985508963     
 Born           1   2.8908672514680107E-002
 Born           2   4.6373189325828870E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   127.46726530477166     
 Born           1   3.4368447339148546E-002
 Born           2   8.3838600239215149E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0497481161901621     
 Born           1   3.3923947073411065E-002
 Born           2   8.0894519204115006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0498767742664108     
 Born           1   3.3923947073416526E-002
 Born           2   8.0894519218010588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0982109942057798     
 Born           1   3.3923947073399650E-002
 Born           2   8.0894519215730321E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0495404490078886     
 Born           1   3.4368447339141461E-002
 Born           2   8.3838600232703526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0981238168162584     
 Born           1   3.3923947073410572E-002
 Born           2   8.0894519221128157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0984807082159840     
 Born           1   3.3923947073415416E-002
 Born           2   8.0894519218087526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0981443829835218     
 Born           1   3.4368447339160405E-002
 Born           2   8.3838600233639626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0497481161901718     
 Born           1   3.3923947073391865E-002
 Born           2   8.0894519189111342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0982109942057399     
 Born           1   3.3923947073415082E-002
 Born           2   8.0894519217315669E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0498767742663619     
 Born           1   3.3923947073408740E-002
 Born           2   8.0894519194146770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0495404490078921     
 Born           1   3.4368447339165421E-002
 Born           2   8.3838600238619976E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1154.4367379403636     
 Born           1   2.8908672514680107E-002
 Born           2   4.6373189325828870E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   127.46726530477166     
 Born           1   3.4368447339148546E-002
 Born           2   8.3838600239215149E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0497481161901621     
 Born           1   3.3923947073411065E-002
 Born           2   8.0894519204115006E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.0498767742664108     
 Born           1   3.3923947073416526E-002
 Born           2   8.0894519218010588E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0982109942057798     
 Born           1   3.3923947073399650E-002
 Born           2   8.0894519215730321E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0495404490078886     
 Born           1   3.4368447339141461E-002
 Born           2   8.3838600232703526E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.0981238168162584     
 Born           1   3.3923947073410572E-002
 Born           2   8.0894519221128157E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0984807082159840     
 Born           1   3.3923947073415416E-002
 Born           2   8.0894519218087526E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.0981443829835218     
 Born           1   3.4368447339160405E-002
 Born           2   8.3838600233639626E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0497481161901718     
 Born           1   3.3923947073391865E-002
 Born           2   8.0894519189111342E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0982109942057399     
 Born           1   3.3923947073415082E-002
 Born           2   8.0894519217315669E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.0498767742663619     
 Born           1   3.3923947073408740E-002
 Born           2   8.0894519194146770E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0495404490078921     
 Born           1   3.4368447339165421E-002
 Born           2   8.3838600238619976E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   132.68993882585730     
 Born           1   2.8836200127261975E-002
 Born           2   4.6393497580522535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   134.40572176890288     
 Born           1   3.4294642012823250E-002
 Born           2   8.4121827806680181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0204860799967572     
 Born           1   3.3850953974550214E-002
 Born           2   8.1137352206536186E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0206134878653059     
 Born           1   3.3850953974574917E-002
 Born           2   8.1137352180356241E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0396934396981861     
 Born           1   3.3850953974525332E-002
 Born           2   8.1137352202770074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0202802301674931     
 Born           1   3.4294642012818823E-002
 Born           2   8.4121827807832702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0396068763599660     
 Born           1   3.3850953974568394E-002
 Born           2   8.1137352175638172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0399605735950166     
 Born           1   3.3850953974572009E-002
 Born           2   8.1137352183487633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0396273159232745     
 Born           1   3.4294642012815853E-002
 Born           2   8.4121827803481487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0204860799967657     
 Born           1   3.3850953974543643E-002
 Born           2   8.1137352192530842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0396934396981417     
 Born           1   3.3850953974569456E-002
 Born           2   8.1137352173883974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0206134878652584     
 Born           1   3.3850953974547848E-002
 Born           2   8.1137352208443108E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0202802301674962     
 Born           1   3.4294642012822632E-002
 Born           2   8.4121827809601171E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1146.5779515348045     
 Born           1   2.8836200127261975E-002
 Born           2   4.6393497580522535E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   134.40572176890288     
 Born           1   3.4294642012823250E-002
 Born           2   8.4121827806680181E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0204860799967572     
 Born           1   3.3850953974550214E-002
 Born           2   8.1137352206536186E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.0206134878653059     
 Born           1   3.3850953974574917E-002
 Born           2   8.1137352180356241E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0396934396981861     
 Born           1   3.3850953974525332E-002
 Born           2   8.1137352202770074E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0202802301674931     
 Born           1   3.4294642012818823E-002
 Born           2   8.4121827807832702E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.0396068763599660     
 Born           1   3.3850953974568394E-002
 Born           2   8.1137352175638172E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0399605735950166     
 Born           1   3.3850953974572009E-002
 Born           2   8.1137352183487633E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.0396273159232745     
 Born           1   3.4294642012815853E-002
 Born           2   8.4121827803481487E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0204860799967657     
 Born           1   3.3850953974543643E-002
 Born           2   8.1137352192530842E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0396934396981417     
 Born           1   3.3850953974569456E-002
 Born           2   8.1137352173883974E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.0206134878652584     
 Born           1   3.3850953974547848E-002
 Born           2   8.1137352208443108E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0202802301674962     
 Born           1   3.4294642012822632E-002
 Born           2   8.4121827809601171E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   142.13457267178345     
 Born           1   2.8742996762502873E-002
 Born           2   4.6413258830110744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   143.56021307055659     
 Born           1   3.4213753310423450E-002
 Born           2   8.4502451923802320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9854720426639836     
 Born           1   3.3770941532320485E-002
 Born           2   8.1466507260745584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9855979546977349     
 Born           1   3.3770941532321568E-002
 Born           2   8.1466507223583876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9696731869918684     
 Born           1   3.3770941532299203E-002
 Born           2   8.1466507246921464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9852683678694416     
 Born           1   3.4213753310425976E-002
 Born           2   8.4502451925687816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9695873590698030     
 Born           1   3.3770941532321817E-002
 Born           2   8.1466507230237327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9699372337862844     
 Born           1   3.3770941532328298E-002
 Born           2   8.1466507225365532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9696076469840929     
 Born           1   3.4213753310433373E-002
 Born           2   8.4502451918104811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9854720426639965     
 Born           1   3.3770941532316953E-002
 Born           2   8.1466507251314177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9696731869918338     
 Born           1   3.3770941532316363E-002
 Born           2   8.1466507214382347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9855979546976905     
 Born           1   3.3770941532307169E-002
 Born           2   8.1466507250069702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9852683678694425     
 Born           1   3.4213753310429786E-002
 Born           2   8.4502451918999481E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1136.8738240111404     
 Born           1   2.8742996762502873E-002
 Born           2   4.6413258830110744E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   143.56021307055659     
 Born           1   3.4213753310423450E-002
 Born           2   8.4502451923802320E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9854720426639836     
 Born           1   3.3770941532320485E-002
 Born           2   8.1466507260745584E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9855979546977349     
 Born           1   3.3770941532321568E-002
 Born           2   8.1466507223583876E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9696731869918684     
 Born           1   3.3770941532299203E-002
 Born           2   8.1466507246921464E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9852683678694416     
 Born           1   3.4213753310425976E-002
 Born           2   8.4502451925687816E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.9695873590698030     
 Born           1   3.3770941532321817E-002
 Born           2   8.1466507230237327E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9699372337862844     
 Born           1   3.3770941532328298E-002
 Born           2   8.1466507225365532E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.9696076469840929     
 Born           1   3.4213753310433373E-002
 Born           2   8.4502451918104811E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9854720426639965     
 Born           1   3.3770941532316953E-002
 Born           2   8.1466507251314177E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9696731869918338     
 Born           1   3.3770941532316363E-002
 Born           2   8.1466507214382347E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9855979546976905     
 Born           1   3.3770941532307169E-002
 Born           2   8.1466507250069702E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9852683678694425     
 Born           1   3.4213753310429786E-002
 Born           2   8.4502451918999481E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   154.60439395127523     
 Born           1   2.8621213183954646E-002
 Born           2   4.6418976994351220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   155.32910013268148     
 Born           1   3.4132069392025677E-002
 Born           2   8.5000098250895043E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9487102614070215     
 Born           1   3.3690120029355425E-002
 Born           2   8.1900560852553227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9454859707024066     
 Born           1   3.3690120029368727E-002
 Born           2   8.1900560850583273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8984643433719626     
 Born           1   3.3690120029364737E-002
 Born           2   8.1900560852542927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9497540820121873     
 Born           1   3.4132069392030361E-002
 Born           2   8.5000098247874455E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8893766506840270     
 Born           1   3.3690120029392132E-002
 Born           2   8.1900560838993124E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8984643433717947     
 Born           1   3.3690120029379947E-002
 Born           2   8.1900560849965806E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8893967646857641     
 Born           1   3.4132069392026045E-002
 Born           2   8.5000098250896249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9487102614070340     
 Born           1   3.3690120029369462E-002
 Born           2   8.1900560858640304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8984643433720327     
 Born           1   3.3690120029379274E-002
 Born           2   8.1900560840322058E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9454859707023600     
 Born           1   3.3690120029368296E-002
 Born           2   8.1900560858073090E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9497540820122170     
 Born           1   3.4132069392019369E-002
 Born           2   8.5000098253962684E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1125.1171277506560     
 Born           1   2.8621213183954646E-002
 Born           2   4.6418976994351220E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   155.32910013268148     
 Born           1   3.4132069392025677E-002
 Born           2   8.5000098250895043E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9487102614070215     
 Born           1   3.3690120029355425E-002
 Born           2   8.1900560852553227E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9454859707024066     
 Born           1   3.3690120029368727E-002
 Born           2   8.1900560850583273E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8984643433719626     
 Born           1   3.3690120029364737E-002
 Born           2   8.1900560852542927E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9497540820121873     
 Born           1   3.4132069392030361E-002
 Born           2   8.5000098247874455E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8893766506840270     
 Born           1   3.3690120029392132E-002
 Born           2   8.1900560838993124E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8984643433717947     
 Born           1   3.3690120029379947E-002
 Born           2   8.1900560849965806E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8893967646857641     
 Born           1   3.4132069392026045E-002
 Born           2   8.5000098250896249E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9487102614070340     
 Born           1   3.3690120029369462E-002
 Born           2   8.1900560858640304E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8984643433720327     
 Born           1   3.3690120029379274E-002
 Born           2   8.1900560840322058E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9454859707023600     
 Born           1   3.3690120029368296E-002
 Born           2   8.1900560858073090E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9497540820122170     
 Born           1   3.4132069392019369E-002
 Born           2   8.5000098253962684E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   170.65163500526580     
 Born           1   2.8454449576272644E-002
 Born           2   4.6381317218234220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   170.19133883704529     
 Born           1   3.4056858045239030E-002
 Born           2   8.5638254076626799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9592048328543923     
 Born           1   3.3615667116039374E-002
 Born           2   8.2461698800133856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9009987708259852     
 Born           1   3.3615667116045501E-002
 Born           2   8.2461698810324665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9194554796220258     
 Born           1   3.3615667116024671E-002
 Born           2   8.2461698802843657E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9602506468148784     
 Born           1   3.4056858045231335E-002
 Born           2   8.5638254070665638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8004169928364027     
 Born           1   3.3615667116031582E-002
 Born           2   8.2461698814006684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9194554796218517     
 Born           1   3.3615667116035725E-002
 Born           2   8.2461698817894511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8004369137330496     
 Born           1   3.4056858045230676E-002
 Born           2   8.5638254081656941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9592048328544043     
 Born           1   3.3615667116033886E-002
 Born           2   8.2461698800264665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9194554796220906     
 Born           1   3.3615667116043468E-002
 Born           2   8.2461698808302330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9009987708259395     
 Born           1   3.3615667116033143E-002
 Born           2   8.2461698799023985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9602506468149103     
 Born           1   3.4056858045222779E-002
 Born           2   8.5638254080186153E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1110.8024313736435     
 Born           1   2.8454449576272644E-002
 Born           2   4.6381317218234220E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   170.19133883704529     
 Born           1   3.4056858045239030E-002
 Born           2   8.5638254076626799E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9592048328543923     
 Born           1   3.3615667116039374E-002
 Born           2   8.2461698800133856E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9009987708259852     
 Born           1   3.3615667116045501E-002
 Born           2   8.2461698810324665E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9194554796220258     
 Born           1   3.3615667116024671E-002
 Born           2   8.2461698802843657E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9602506468148784     
 Born           1   3.4056858045231335E-002
 Born           2   8.5638254070665638E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8004169928364027     
 Born           1   3.3615667116031582E-002
 Born           2   8.2461698814006684E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9194554796218517     
 Born           1   3.3615667116035725E-002
 Born           2   8.2461698817894511E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8004369137330496     
 Born           1   3.4056858045230676E-002
 Born           2   8.5638254081656941E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9592048328544043     
 Born           1   3.3615667116033886E-002
 Born           2   8.2461698800264665E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9194554796220906     
 Born           1   3.3615667116043468E-002
 Born           2   8.2461698808302330E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9009987708259395     
 Born           1   3.3615667116033143E-002
 Born           2   8.2461698799023985E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9602506468149103     
 Born           1   3.4056858045222779E-002
 Born           2   8.5638254080186153E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   190.85796143450958     
 Born           1   2.8211784357768287E-002
 Born           2   4.6243353422104819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   188.66055427983156     
 Born           1   3.3996212308169065E-002
 Born           2   8.6444205902916571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9736833055728802     
 Born           1   3.3555575325317659E-002
 Born           2   8.3175631787732064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8528869697062276     
 Born           1   3.3555575325328262E-002
 Born           2   8.3175631772091038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9484155730359856     
 Born           1   3.3555575325316188E-002
 Born           2   8.3175631786842056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9747322675105572     
 Born           1   3.3996212308174692E-002
 Born           2   8.6444205914183858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7042093782103738     
 Born           1   3.3555575325324709E-002
 Born           2   8.3175631765085859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9484155730358053     
 Born           1   3.3555575325326464E-002
 Born           2   8.3175631757666758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7042290899870993     
 Born           1   3.3996212308170397E-002
 Born           2   8.6444205914996291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9736833055728935     
 Born           1   3.3555575325321219E-002
 Born           2   8.3175631789403118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9484155730360522     
 Born           1   3.3555575325318637E-002
 Born           2   8.3175631770873655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8528869697061845     
 Born           1   3.3555575325321510E-002
 Born           2   8.3175631785928941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9747322675105834     
 Born           1   3.3996212308170848E-002
 Born           2   8.6444205917010210E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1092.9183989461926     
 Born           1   2.8211784357768287E-002
 Born           2   4.6243353422104819E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   188.66055427983156     
 Born           1   3.3996212308169065E-002
 Born           2   8.6444205902916571E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9736833055728802     
 Born           1   3.3555575325317659E-002
 Born           2   8.3175631787732064E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8528869697062276     
 Born           1   3.3555575325328262E-002
 Born           2   8.3175631772091038E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9484155730359856     
 Born           1   3.3555575325316188E-002
 Born           2   8.3175631786842056E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9747322675105572     
 Born           1   3.3996212308174692E-002
 Born           2   8.6444205914183858E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7042093782103738     
 Born           1   3.3555575325324709E-002
 Born           2   8.3175631765085859E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9484155730358053     
 Born           1   3.3555575325326464E-002
 Born           2   8.3175631757666758E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7042290899870993     
 Born           1   3.3996212308170397E-002
 Born           2   8.6444205914996291E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9736833055728935     
 Born           1   3.3555575325321219E-002
 Born           2   8.3175631789403118E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9484155730360522     
 Born           1   3.3555575325318637E-002
 Born           2   8.3175631770873655E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8528869697061845     
 Born           1   3.3555575325321510E-002
 Born           2   8.3175631785928941E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9747322675105834     
 Born           1   3.3996212308170848E-002
 Born           2   8.6444205917010210E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   215.69401536670023     
 Born           1   2.7839667530901453E-002
 Born           2   4.5903852951242050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   211.15969694875707     
 Born           1   3.3958816371524772E-002
 Born           2   8.7448788592496852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9930893638602112     
 Born           1   3.3518420900147908E-002
 Born           2   8.4071327127715055E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8018816195214158     
 Born           1   3.3518420900154965E-002
 Born           2   8.4071327129427200E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9872323135419103     
 Born           1   3.3518420900139706E-002
 Born           2   8.4071327123615700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9941429497296341     
 Born           1   3.3958816371528318E-002
 Born           2   8.7448788593040512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6022156878023202     
 Born           1   3.3518420900155881E-002
 Born           2   8.4071327118300033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9872323135417247     
 Born           1   3.3518420900154416E-002
 Born           2   8.4071327117742848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6022351774491330     
 Born           1   3.3958816371520012E-002
 Born           2   8.7448788591842035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9930893638602276     
 Born           1   3.3518420900142842E-002
 Born           2   8.4071327125933833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9872323135419823     
 Born           1   3.3518420900160627E-002
 Born           2   8.4071327117939956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8018816195213732     
 Born           1   3.3518420900148845E-002
 Born           2   8.4071327122733810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9941429497296630     
 Born           1   3.3958816371526930E-002
 Born           2   8.7448788594451601E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1069.6776088760835     
 Born           1   2.7839667530901453E-002
 Born           2   4.5903852951242050E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   211.15969694875707     
 Born           1   3.3958816371524772E-002
 Born           2   8.7448788592496852E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9930893638602112     
 Born           1   3.3518420900147908E-002
 Born           2   8.4071327127715055E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8018816195214158     
 Born           1   3.3518420900154965E-002
 Born           2   8.4071327129427200E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9872323135419103     
 Born           1   3.3518420900139706E-002
 Born           2   8.4071327123615700E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9941429497296341     
 Born           1   3.3958816371528318E-002
 Born           2   8.7448788593040512E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6022156878023202     
 Born           1   3.3518420900155881E-002
 Born           2   8.4071327118300033E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9872323135417247     
 Born           1   3.3518420900154416E-002
 Born           2   8.4071327117742848E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6022351774491330     
 Born           1   3.3958816371520012E-002
 Born           2   8.7448788591842035E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9930893638602276     
 Born           1   3.3518420900142842E-002
 Born           2   8.4071327125933833E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9872323135419823     
 Born           1   3.3518420900160627E-002
 Born           2   8.4071327117939956E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8018816195213732     
 Born           1   3.3518420900148845E-002
 Born           2   8.4071327122733810E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9941429497296630     
 Born           1   3.3958816371526930E-002
 Born           2   8.7448788594451601E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   245.22087759457992     
 Born           1   2.7254115091621095E-002
 Born           2   4.5199211255405698E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   237.75488834105440     
 Born           1   3.3953578056500802E-002
 Born           2   8.8685761707288439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0184331392995536     
 Born           1   3.3513000933438238E-002
 Born           2   8.5180382716788715E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7486256409544501     
 Born           1   3.3513000933479128E-002
 Born           2   8.5180382733162404E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0379263045792984     
 Born           1   3.3513000933448854E-002
 Born           2   8.5180382734586314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0194931653285346     
 Born           1   3.3953578056491303E-002
 Born           2   8.8685761707404788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4957215867275231     
 Born           1   3.3513000933465729E-002
 Born           2   8.5180382731516382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0379263045791172     
 Born           1   3.3513000933472217E-002
 Born           2   8.5180382726340211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4957408436337731     
 Born           1   3.3953578056509504E-002
 Born           2   8.8685761711847523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0184331392995669     
 Born           1   3.3513000933440396E-002
 Born           2   8.5180382728216409E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0379263045793703     
 Born           1   3.3513000933468255E-002
 Born           2   8.5180382726439904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7486256409544074     
 Born           1   3.3513000933453607E-002
 Born           2   8.5180382730837536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0194931653285662     
 Born           1   3.3953578056509039E-002
 Born           2   8.8685761719247447E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.2823708392557     
 Born           1   2.7254115091621095E-002
 Born           2   4.5199211255405698E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   237.75488834105440     
 Born           1   3.3953578056500802E-002
 Born           2   8.8685761707288439E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0184331392995536     
 Born           1   3.3513000933438238E-002
 Born           2   8.5180382716788715E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7486256409544501     
 Born           1   3.3513000933479128E-002
 Born           2   8.5180382733162404E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0379263045792984     
 Born           1   3.3513000933448854E-002
 Born           2   8.5180382734586314E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0194931653285346     
 Born           1   3.3953578056491303E-002
 Born           2   8.8685761707404788E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4957215867275231     
 Born           1   3.3513000933465729E-002
 Born           2   8.5180382731516382E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0379263045791172     
 Born           1   3.3513000933472217E-002
 Born           2   8.5180382726340211E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4957408436337731     
 Born           1   3.3953578056509504E-002
 Born           2   8.8685761711847523E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0184331392995669     
 Born           1   3.3513000933440396E-002
 Born           2   8.5180382728216409E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0379263045793703     
 Born           1   3.3513000933468255E-002
 Born           2   8.5180382726439904E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7486256409544074     
 Born           1   3.3513000933453607E-002
 Born           2   8.5180382730837536E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0194931653285662     
 Born           1   3.3953578056509039E-002
 Born           2   8.8685761719247447E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   278.59219402032755     
 Born           1   2.6342066091894302E-002
 Born           2   4.3899510711426119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   267.71270173070349     
 Born           1   3.3989039152589655E-002
 Born           2   9.0190497287458881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0507424654395567     
 Born           1   3.3547751263469303E-002
 Born           2   8.6535743694735796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7046332870190941     
 Born           1   3.3547751263491285E-002
 Born           2   8.6535743703862990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1025535547256498     
 Born           1   3.3547751263468983E-002
 Born           2   8.6535743693862200E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0518110893362098     
 Born           1   3.3989039152592951E-002
 Born           2   9.0190497288478112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3856409186311742     
 Born           1   3.3547751263504275E-002
 Born           2   8.6535743702115161E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1025535547254623     
 Born           1   3.3547751263496579E-002
 Born           2   8.6535743704620413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3856599333148667     
 Born           1   3.3989039152592743E-002
 Born           2   9.0190497295114392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0507424654395687     
 Born           1   3.3547751263477935E-002
 Born           2   8.6535743700048333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1025535547257208     
 Born           1   3.3547751263481272E-002
 Born           2   8.6535743700520733E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7046332870191181     
 Born           1   3.3547751263472522E-002
 Born           2   8.6535743697504754E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0518110893362369     
 Born           1   3.3989039152578844E-002
 Born           2   9.0190497288755085E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   995.05169908703795     
 Born           1   2.6342066091894302E-002
 Born           2   4.3899510711426119E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   267.71270173070349     
 Born           1   3.3989039152589655E-002
 Born           2   9.0190497287458881E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0507424654395567     
 Born           1   3.3547751263469303E-002
 Born           2   8.6535743694735796E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7046332870190941     
 Born           1   3.3547751263491285E-002
 Born           2   8.6535743703862990E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1025535547256498     
 Born           1   3.3547751263468983E-002
 Born           2   8.6535743693862200E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0518110893362098     
 Born           1   3.3989039152592951E-002
 Born           2   9.0190497288478112E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3856409186311742     
 Born           1   3.3547751263504275E-002
 Born           2   8.6535743702115161E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1025535547254623     
 Born           1   3.3547751263496579E-002
 Born           2   8.6535743704620413E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3856599333148667     
 Born           1   3.3989039152592743E-002
 Born           2   9.0190497295114392E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0507424654395687     
 Born           1   3.3547751263477935E-002
 Born           2   8.6535743700048333E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1025535547257208     
 Born           1   3.3547751263481272E-002
 Born           2   8.6535743700520733E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7046332870191181     
 Born           1   3.3547751263472522E-002
 Born           2   8.6535743697504754E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0518110893362369     
 Born           1   3.3989039152578844E-002
 Born           2   9.0190497288755085E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   313.55841798758695     
 Born           1   2.4990195469025960E-002
 Born           2   4.1753351458008162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   299.03313648078978     
 Born           1   3.4072423441629966E-002
 Born           2   9.1997454279500715E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0909759651502382     
 Born           1   3.3629806783915535E-002
 Born           2   8.8169269296168389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7415412418519161     
 Born           1   3.3629806783921697E-002
 Born           2   8.8169269309408449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1830316217824723     
 Born           1   3.3629806783918949E-002
 Born           2   8.8169269303142153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0920556566842774     
 Born           1   3.4072423441629592E-002
 Born           2   9.1997454277260889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3553503407744696     
 Born           1   3.3629806783932716E-002
 Born           2   8.8169269299725303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1830316217822832     
 Born           1   3.3629806783923639E-002
 Born           2   8.8169269300881700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3538597969641932     
 Born           1   3.4072423441638910E-002
 Born           2   9.1997454269564531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0909759651502520     
 Born           1   3.3629806783907680E-002
 Born           2   8.8169269308808654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1830316217825461     
 Born           1   3.3629806783922370E-002
 Born           2   8.8169269302731783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7415412418519427     
 Born           1   3.3629806783909158E-002
 Born           2   8.8169269296918738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0920556566843111     
 Born           1   3.4072423441629938E-002
 Born           2   9.1997454280714737E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   936.54122955868058     
 Born           1   2.4990195469025960E-002
 Born           2   4.1753351458008162E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   299.03313648078978     
 Born           1   3.4072423441629966E-002
 Born           2   9.1997454279500715E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0909759651502382     
 Born           1   3.3629806783915535E-002
 Born           2   8.8169269296168389E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7415412418519161     
 Born           1   3.3629806783921697E-002
 Born           2   8.8169269309408449E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1830316217824723     
 Born           1   3.3629806783918949E-002
 Born           2   8.8169269303142153E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0920556566842774     
 Born           1   3.4072423441629592E-002
 Born           2   9.1997454277260889E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3553503407744696     
 Born           1   3.3629806783932716E-002
 Born           2   8.8169269299725303E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1830316217822832     
 Born           1   3.3629806783923639E-002
 Born           2   8.8169269300881700E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3538597969641932     
 Born           1   3.4072423441638910E-002
 Born           2   9.1997454269564531E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0909759651502520     
 Born           1   3.3629806783907680E-002
 Born           2   8.8169269308808654E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1830316217825461     
 Born           1   3.3629806783922370E-002
 Born           2   8.8169269302731783E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7415412418519427     
 Born           1   3.3629806783909158E-002
 Born           2   8.8169269296918738E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0920556566843111     
 Born           1   3.4072423441629938E-002
 Born           2   9.1997454280714737E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   346.36593697628149     
 Born           1   2.3156437568313308E-002
 Born           2   3.8615940959516680E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   328.51314262676334     
 Born           1   3.4208114254056461E-002
 Born           2   9.4135615352031014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1398733230132021     
 Born           1   3.3763498735485079E-002
 Born           2   9.0107376127246587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7862611166087112     
 Born           1   3.3763498735485092E-002
 Born           2   9.0107376139976557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2808401059708663     
 Born           1   3.3763498735485994E-002
 Born           2   9.0107376123284600E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1409667830123893     
 Born           1   3.4208114254061464E-002
 Born           2   9.4135615352678500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4400787316620987     
 Born           1   3.3763498735494751E-002
 Born           2   9.0107376143462470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2808401059706807     
 Born           1   3.3763498735481103E-002
 Born           2   9.0107376129998712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4385364513498002     
 Born           1   3.4208114254061846E-002
 Born           2   9.4135615351718371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1398733230132163     
 Born           1   3.3763498735473844E-002
 Born           2   9.0107376131039925E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2808401059709560     
 Born           1   3.3763498735480527E-002
 Born           2   9.0107376135270672E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7862611166087374     
 Born           1   3.3763498735470618E-002
 Born           2   9.0107376133949436E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1409667830124204     
 Born           1   3.4208114254060118E-002
 Born           2   9.4135615353678067E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   862.10200950072442     
 Born           1   2.3156437568313308E-002
 Born           2   3.8615940959516680E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   328.51314262676334     
 Born           1   3.4208114254056461E-002
 Born           2   9.4135615352031014E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1398733230132021     
 Born           1   3.3763498735485079E-002
 Born           2   9.0107376127246587E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7862611166087112     
 Born           1   3.3763498735485092E-002
 Born           2   9.0107376139976557E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2808401059708663     
 Born           1   3.3763498735485994E-002
 Born           2   9.0107376123284600E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1409667830123893     
 Born           1   3.4208114254061464E-002
 Born           2   9.4135615352678500E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4400787316620987     
 Born           1   3.3763498735494751E-002
 Born           2   9.0107376143462470E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2808401059706807     
 Born           1   3.3763498735481103E-002
 Born           2   9.0107376129998712E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4385364513498002     
 Born           1   3.4208114254061846E-002
 Born           2   9.4135615351718371E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1398733230132163     
 Born           1   3.3763498735473844E-002
 Born           2   9.0107376131039925E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2808401059709560     
 Born           1   3.3763498735480527E-002
 Born           2   9.0107376135270672E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7862611166087374     
 Born           1   3.3763498735470618E-002
 Born           2   9.0107376133949436E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1409667830124204     
 Born           1   3.4208114254060118E-002
 Born           2   9.4135615353678067E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   372.87724611908760     
 Born           1   2.0954320352890857E-002
 Born           2   3.4617696916835931E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   352.50362756080779     
 Born           1   3.4395283313179897E-002
 Born           2   9.6620683410391083E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1977076511437792     
 Born           1   3.3948014379081418E-002
 Born           2   9.2363635950986733E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8390454614750951     
 Born           1   3.3948014379105322E-002
 Born           2   9.2363635949096074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3965252977355691     
 Born           1   3.3948014379082868E-002
 Born           2   9.2363635961527184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1988176466501024     
 Born           1   3.4395283313180973E-002
 Born           2   9.6620683402271100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5402923181145551     
 Born           1   3.3948014379109374E-002
 Born           2   9.2363635957004163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3965252977353684     
 Born           1   3.3948014379107820E-002
 Born           2   9.2363635949998970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5386906262066979     
 Born           1   3.4395283313171293E-002
 Born           2   9.6620683402427415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1977076511437930     
 Born           1   3.3948014379077338E-002
 Born           2   9.2363635947991814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3965252977356508     
 Born           1   3.3948014379098647E-002
 Born           2   9.2363635958185266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8390454614751266     
 Born           1   3.3948014379080974E-002
 Born           2   9.2363635955690720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1988176466501348     
 Born           1   3.4395283313172979E-002
 Born           2   9.6620683398907851E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   776.65493308699570     
 Born           1   2.0954320352890857E-002
 Born           2   3.4617696916835931E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   352.50362756080779     
 Born           1   3.4395283313179897E-002
 Born           2   9.6620683410391083E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1977076511437792     
 Born           1   3.3948014379081418E-002
 Born           2   9.2363635950986733E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8390454614750951     
 Born           1   3.3948014379105322E-002
 Born           2   9.2363635949096074E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3965252977355691     
 Born           1   3.3948014379082868E-002
 Born           2   9.2363635961527184E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1988176466501024     
 Born           1   3.4395283313180973E-002
 Born           2   9.6620683402271100E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5402923181145551     
 Born           1   3.3948014379109374E-002
 Born           2   9.2363635957004163E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3965252977353684     
 Born           1   3.3948014379107820E-002
 Born           2   9.2363635949998970E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5386906262066979     
 Born           1   3.4395283313171293E-002
 Born           2   9.6620683402427415E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1977076511437930     
 Born           1   3.3948014379077338E-002
 Born           2   9.2363635947991814E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3965252977356508     
 Born           1   3.3948014379098647E-002
 Born           2   9.2363635958185266E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8390454614751266     
 Born           1   3.3948014379080974E-002
 Born           2   9.2363635955690720E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1988176466501348     
 Born           1   3.4395283313172979E-002
 Born           2   9.6620683398907851E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   390.76799956337732     
 Born           1   1.8657903632619221E-002
 Born           2   3.0208798439040018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   369.02720858480620     
 Born           1   3.4624374474781582E-002
 Born           2   9.9442521338435910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2638976677032820     
 Born           1   3.4173926537657148E-002
 Born           2   9.4926925084597811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8993876058267101     
 Born           1   3.4173926537663303E-002
 Born           2   9.4926925072471579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5289244054262934     
 Born           1   3.4173926537654942E-002
 Born           2   9.4926925086337658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2650267377860427     
 Born           1   3.4624374474790214E-002
 Born           2   9.9442521332679352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6549840824134252     
 Born           1   3.4173926537663379E-002
 Born           2   9.4926925065975460E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5289244054260864     
 Born           1   3.4173926537669458E-002
 Born           2   9.4926925071481255E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6533153008849713     
 Born           1   3.4624374474787820E-002
 Born           2   9.9442521340288147E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2638976677032967     
 Born           1   3.4173926537643749E-002
 Born           2   9.4926925062488476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5289244054263760     
 Born           1   3.4173926537670006E-002
 Born           2   9.4926925072650093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8993876058267465     
 Born           1   3.4173926537640925E-002
 Born           2   9.4926925067647869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2650267377860813     
 Born           1   3.4624374474780881E-002
 Born           2   9.9442521336121464E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   690.39824308424397     
 Born           1   1.8657903632619221E-002
 Born           2   3.0208798439040018E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   369.02720858480620     
 Born           1   3.4624374474781582E-002
 Born           2   9.9442521338435910E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.2638976677032820     
 Born           1   3.4173926537657148E-002
 Born           2   9.4926925084597811E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8993876058267101     
 Born           1   3.4173926537663303E-002
 Born           2   9.4926925072471579E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.5289244054262934     
 Born           1   3.4173926537654942E-002
 Born           2   9.4926925086337658E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.2650267377860427     
 Born           1   3.4624374474790214E-002
 Born           2   9.9442521332679352E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6549840824134252     
 Born           1   3.4173926537663379E-002
 Born           2   9.4926925065975460E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.5289244054260864     
 Born           1   3.4173926537669458E-002
 Born           2   9.4926925071481255E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6533153008849713     
 Born           1   3.4624374474787820E-002
 Born           2   9.9442521340288147E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.2638976677032967     
 Born           1   3.4173926537643749E-002
 Born           2   9.4926925062488476E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.5289244054263760     
 Born           1   3.4173926537670006E-002
 Born           2   9.4926925072650093E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8993876058267465     
 Born           1   3.4173926537640925E-002
 Born           2   9.4926925067647869E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.2650267377860813     
 Born           1   3.4624374474780881E-002
 Born           2   9.9442521336121464E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   400.52633402751400     
 Born           1   1.6580070071953005E-002
 Born           2   2.5973470010825385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   378.55775817555156     
 Born           1   3.4872320738676757E-002
 Born           2   1.0254651568248091E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3364482195019498     
 Born           1   3.4418472946468527E-002
 Born           2   9.7743931331389548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9655214493569568     
 Born           1   3.4418472946495735E-002
 Born           2   9.7743931340219195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6740464166006284     
 Born           1   3.4418472946469804E-002
 Born           2   9.7743931322128333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3375981971677731     
 Born           1   3.4872320738675876E-002
 Born           2   1.0254651568639082E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7806973215304778     
 Born           1   3.4418472946493278E-002
 Born           2   9.7743931342425194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6740464166004072     
 Born           1   3.4418472946505636E-002
 Born           2   9.7743931329470212E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7789545676211738     
 Born           1   3.4872320738678041E-002
 Born           2   1.0254651568387089E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3364482195019662     
 Born           1   3.4418472946479442E-002
 Born           2   9.7743931335603977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6740464166007119     
 Born           1   3.4418472946500536E-002
 Born           2   9.7743931337537177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9655214493569928     
 Born           1   3.4418472946476930E-002
 Born           2   9.7743931335689968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3375981971678064     
 Born           1   3.4872320738676035E-002
 Born           2   1.0254651568562851E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   614.49880247773308     
 Born           1   1.6580070071953005E-002
 Born           2   2.5973470010825385E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   378.55775817555156     
 Born           1   3.4872320738676757E-002
 Born           2   1.0254651568248091E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.3364482195019498     
 Born           1   3.4418472946468527E-002
 Born           2   9.7743931331389548E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9655214493569568     
 Born           1   3.4418472946495735E-002
 Born           2   9.7743931340219195E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.6740464166006284     
 Born           1   3.4418472946469804E-002
 Born           2   9.7743931322128333E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.3375981971677731     
 Born           1   3.4872320738675876E-002
 Born           2   1.0254651568639082E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7806973215304778     
 Born           1   3.4418472946493278E-002
 Born           2   9.7743931342425194E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.6740464166004072     
 Born           1   3.4418472946505636E-002
 Born           2   9.7743931329470212E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7789545676211738     
 Born           1   3.4872320738678041E-002
 Born           2   1.0254651568387089E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.3364482195019662     
 Born           1   3.4418472946479442E-002
 Born           2   9.7743931335603977E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.6740464166007119     
 Born           1   3.4418472946500536E-002
 Born           2   9.7743931337537177E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9655214493569928     
 Born           1   3.4418472946476930E-002
 Born           2   9.7743931335689968E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.3375981971678064     
 Born           1   3.4872320738676035E-002
 Born           2   1.0254651568562851E-004
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   404.52052691635328     
 Born           1   1.4924236543201125E-002
 Born           2   2.2366081231319433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   383.12205562258038     
 Born           1   3.5097025048099389E-002
 Born           2   1.0580928421415329E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4112489063562403     
 Born           1   3.4640108864873211E-002
 Born           2   1.0069649609241827E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0337928518962376     
 Born           1   3.4640108864907634E-002
 Born           2   1.0069649607453415E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8236691200628270     
 Born           1   3.4640108864873925E-002
 Born           2   1.0069649609012864E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4124202137833040     
 Born           1   3.5097025048101096E-002
 Born           2   1.0580928421476764E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9115965286454264     
 Born           1   3.4640108864906233E-002
 Born           2   1.0069649607746021E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8236691200625987     
 Born           1   3.4640108864899960E-002
 Born           2   1.0069649608446329E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9116222079358511     
 Born           1   3.5097025048092145E-002
 Born           2   1.0580928422229398E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4112489063562532     
 Born           1   3.4640108864869922E-002
 Born           2   1.0069649607975663E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8236691200629114     
 Born           1   3.4640108864901403E-002
 Born           2   1.0069649608443416E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0337928518962740     
 Born           1   3.4640108864871656E-002
 Born           2   1.0069649607835354E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4124202137833368     
 Born           1   3.5097025048098633E-002
 Born           2   1.0580928421029460E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   553.70372929351493     
 Born           1   1.4924236543201125E-002
 Born           2   2.2366081231319433E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   383.12205562258038     
 Born           1   3.5097025048099389E-002
 Born           2   1.0580928421415329E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.4112489063562403     
 Born           1   3.4640108864873211E-002
 Born           2   1.0069649609241827E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.0337928518962376     
 Born           1   3.4640108864907634E-002
 Born           2   1.0069649607453415E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.8236691200628270     
 Born           1   3.4640108864873925E-002
 Born           2   1.0069649609012864E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.4124202137833040     
 Born           1   3.5097025048101096E-002
 Born           2   1.0580928421476764E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.9115965286454264     
 Born           1   3.4640108864906233E-002
 Born           2   1.0069649607746021E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.8236691200625987     
 Born           1   3.4640108864899960E-002
 Born           2   1.0069649608446329E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.9116222079358511     
 Born           1   3.5097025048092145E-002
 Born           2   1.0580928422229398E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.4112489063562532     
 Born           1   3.4640108864869922E-002
 Born           2   1.0069649607975663E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.8236691200629114     
 Born           1   3.4640108864901403E-002
 Born           2   1.0069649608443416E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.0337928518962740     
 Born           1   3.4640108864871656E-002
 Born           2   1.0069649607835354E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.4124202137833368     
 Born           1   3.5097025048098633E-002
 Born           2   1.0580928421029460E-004
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   405.27312677529346     
 Born           1   1.3733685916646771E-002
 Born           2   1.9585382755640519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   384.73837418801639     
 Born           1   3.5233153553123585E-002
 Born           2   1.0901416542225293E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4814214796981480     
 Born           1   3.4774354619133384E-002
 Born           2   1.0357901807246297E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0980717477967428     
 Born           1   3.4774354619173969E-002
 Born           2   1.0357901805765465E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9640336989072269     
 Born           1   3.4774354619131330E-002
 Born           2   1.0357901807288782E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4826122192951230     
 Born           1   3.5233153553121718E-002
 Born           2   1.0901416542083879E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0389003809345141     
 Born           1   3.4774354619156428E-002
 Born           2   1.0357901805342714E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9640336989069977     
 Born           1   3.4774354619171839E-002
 Born           2   1.0357901805272931E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0389251896439200     
 Born           1   3.5233153553126575E-002
 Born           2   1.0901416543198876E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4814214796981657     
 Born           1   3.4774354619135098E-002
 Born           2   1.0357901807086310E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9640336989073273     
 Born           1   3.4774354619165164E-002
 Born           2   1.0357901805740399E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0980717477967810     
 Born           1   3.4774354619137311E-002
 Born           2   1.0357901807583768E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4826122192951541     
 Born           1   3.5233153553124175E-002
 Born           2   1.0901416541637599E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   510.95510135652870     
 Born           1   1.3733685916646771E-002
 Born           2   1.9585382755640519E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   384.73837418801639     
 Born           1   3.5233153553123585E-002
 Born           2   1.0901416542225293E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.4814214796981480     
 Born           1   3.4774354619133384E-002
 Born           2   1.0357901807246297E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.0980717477967428     
 Born           1   3.4774354619173969E-002
 Born           2   1.0357901805765465E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.9640336989072269     
 Born           1   3.4774354619131330E-002
 Born           2   1.0357901807288782E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.4826122192951230     
 Born           1   3.5233153553121718E-002
 Born           2   1.0901416542083879E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.0389003809345141     
 Born           1   3.4774354619156428E-002
 Born           2   1.0357901805342714E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.9640336989069977     
 Born           1   3.4774354619171839E-002
 Born           2   1.0357901805272931E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.0389251896439200     
 Born           1   3.5233153553126575E-002
 Born           2   1.0901416543198876E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.4814214796981657     
 Born           1   3.4774354619135098E-002
 Born           2   1.0357901807086310E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.9640336989073273     
 Born           1   3.4774354619165164E-002
 Born           2   1.0357901805740399E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.0980717477967810     
 Born           1   3.4774354619137311E-002
 Born           2   1.0357901807583768E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.4826122192951541     
 Born           1   3.5233153553124175E-002
 Born           2   1.0901416541637599E-004
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   404.37488367007626     
 Born           1   1.2939605709214564E-002
 Born           2   1.7609722045147871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   384.49439402017515     
 Born           1   3.5193713245096639E-002
 Born           2   1.1184140739621950E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5371893644784462     
 Born           1   3.4735351499672988E-002
 Born           2   1.0609004432295008E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1496269043395944     
 Born           1   3.4735351499697253E-002
 Born           2   1.0609004430929878E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0755837509755093     
 Born           1   3.4735351499682203E-002
 Born           2   1.0609004432670826E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5383943865940739     
 Born           1   3.5193713245090436E-002
 Born           2   1.1184140739950689E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1415500866608523     
 Born           1   3.4735351499698003E-002
 Born           2   1.0609004431043498E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0755837509752793     
 Born           1   3.4735351499702756E-002
 Born           2   1.0609004431493537E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1415738186645514     
 Born           1   3.5193713245096285E-002
 Born           2   1.1184140740149417E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5371893644784618     
 Born           1   3.4735351499673460E-002
 Born           2   1.0609004432374966E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0755837509756114     
 Born           1   3.4735351499703110E-002
 Born           2   1.0609004431778122E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1496269043396321     
 Born           1   3.4735351499658292E-002
 Born           2   1.0609004432037401E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5383943865941103     
 Born           1   3.5193713245089263E-002
 Born           2   1.1184140740543582E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   480.90329705845863     
 Born           1   1.2939605709214564E-002
 Born           2   1.7609722045147871E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   384.49439402017515     
 Born           1   3.5193713245096639E-002
 Born           2   1.1184140739621950E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.5371893644784462     
 Born           1   3.4735351499672988E-002
 Born           2   1.0609004432295008E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.1496269043395944     
 Born           1   3.4735351499697253E-002
 Born           2   1.0609004430929878E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.0755837509755093     
 Born           1   3.4735351499682203E-002
 Born           2   1.0609004432670826E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.5383943865940739     
 Born           1   3.5193713245090436E-002
 Born           2   1.1184140739950689E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.1415500866608523     
 Born           1   3.4735351499698003E-002
 Born           2   1.0609004431043498E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.0755837509752793     
 Born           1   3.4735351499702756E-002
 Born           2   1.0609004431493537E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.1415738186645514     
 Born           1   3.5193713245096285E-002
 Born           2   1.1184140740149417E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.5371893644784618     
 Born           1   3.4735351499673460E-002
 Born           2   1.0609004432374966E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.0755837509756114     
 Born           1   3.4735351499703110E-002
 Born           2   1.0609004431778122E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.1496269043396321     
 Born           1   3.4735351499658292E-002
 Born           2   1.0609004432037401E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.5383943865941103     
 Born           1   3.5193713245089263E-002
 Born           2   1.1184140740543582E-004
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   402.27117201793646     
 Born           1   1.2434318700638207E-002
 Born           2   1.6295526502303109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   382.47938678889261     
 Born           1   3.4883673591667608E-002
 Born           2   1.1389807218092224E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5670082989729597     
 Born           1   3.4429304437163646E-002
 Born           2   1.0786151035153241E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1781244511811644     
 Born           1   3.4429304437165756E-002
 Born           2   1.0786151035289793E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1352269693328170     
 Born           1   3.4429304437164139E-002
 Born           2   1.0786151034338195E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5682186704691961     
 Born           1   3.4883673591673811E-002
 Born           2   1.1389807218345637E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1993349584880271     
 Born           1   3.4429304437179856E-002
 Born           2   1.0786151035589717E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1352269693325798     
 Born           1   3.4429304437177850E-002
 Born           2   1.0786151035600083E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1993573695732795     
 Born           1   3.4883673591657803E-002
 Born           2   1.1389807217789292E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5670082989729766     
 Born           1   3.4429304437172854E-002
 Born           2   1.0786151033957171E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1352269693329200     
 Born           1   3.4429304437177573E-002
 Born           2   1.0786151035222628E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1781244511811999     
 Born           1   3.4429304437170391E-002
 Born           2   1.0786151033858825E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5682186704692258     
 Born           1   3.4883673591670307E-002
 Born           2   1.1389807218244280E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   461.78401992934084     
 Born           1   1.2434318700638207E-002
 Born           2   1.6295526502303109E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   382.47938678889261     
 Born           1   3.4883673591667608E-002
 Born           2   1.1389807218092224E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.5670082989729597     
 Born           1   3.4429304437163646E-002
 Born           2   1.0786151035153241E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.1781244511811644     
 Born           1   3.4429304437165756E-002
 Born           2   1.0786151035289793E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.1352269693328170     
 Born           1   3.4429304437164139E-002
 Born           2   1.0786151034338195E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.5682186704691961     
 Born           1   3.4883673591673811E-002
 Born           2   1.1389807218345637E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.1993349584880271     
 Born           1   3.4429304437179856E-002
 Born           2   1.0786151035589717E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.1352269693325798     
 Born           1   3.4429304437177850E-002
 Born           2   1.0786151035600083E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.1993573695732795     
 Born           1   3.4883673591657803E-002
 Born           2   1.1389807217789292E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.5670082989729766     
 Born           1   3.4429304437172854E-002
 Born           2   1.0786151033957171E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.1352269693329200     
 Born           1   3.4429304437177573E-002
 Born           2   1.0786151035222628E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.1781244511811999     
 Born           1   3.4429304437170391E-002
 Born           2   1.0786151033858825E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.5682186704692258     
 Born           1   3.4883673591670307E-002
 Born           2   1.1389807218244280E-004
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   398.55777853374275     
 Born           1   1.2119399012430520E-002
 Born           2   1.5465543762517708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   378.22744993633540     
 Born           1   3.4228890134093574E-002
 Born           2   1.1480874468611487E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5604982666733078     
 Born           1   3.3783027971472965E-002
 Born           2   1.0854502932046644E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1742376664125476     
 Born           1   3.3783027971491048E-002
 Born           2   1.0854502930060456E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1222000007524091     
 Born           1   3.3783027971470349E-002
 Born           2   1.0854502930921189E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5617017342015194     
 Born           1   3.4228890134116036E-002
 Born           2   1.1480874469499336E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1939706190330863     
 Born           1   3.3783027971499076E-002
 Born           2   1.0854502929916901E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1222000007521702     
 Born           1   3.3783027971496980E-002
 Born           2   1.0854502930030478E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1939914614066041     
 Born           1   3.4228890134106425E-002
 Born           2   1.1480874468765193E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5604982666733198     
 Born           1   3.3783027971476559E-002
 Born           2   1.0854502931509176E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1222000007525166     
 Born           1   3.3783027971496855E-002
 Born           2   1.0854502931002047E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1742376664125866     
 Born           1   3.3783027971465623E-002
 Born           2   1.0854502930794535E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5617017342015482     
 Born           1   3.4228890134101679E-002
 Born           2   1.1480874468911273E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   448.51510955723694     
 Born           1   1.2119399012430520E-002
 Born           2   1.5465543762517708E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   378.22744993633540     
 Born           1   3.4228890134093574E-002
 Born           2   1.1480874468611487E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.5604982666733078     
 Born           1   3.3783027971472965E-002
 Born           2   1.0854502932046644E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.1742376664125476     
 Born           1   3.3783027971491048E-002
 Born           2   1.0854502930060456E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.1222000007524091     
 Born           1   3.3783027971470349E-002
 Born           2   1.0854502930921189E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.5617017342015194     
 Born           1   3.4228890134116036E-002
 Born           2   1.1480874469499336E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.1939706190330863     
 Born           1   3.3783027971499076E-002
 Born           2   1.0854502929916901E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.1222000007521702     
 Born           1   3.3783027971496980E-002
 Born           2   1.0854502930030478E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.1939914614066041     
 Born           1   3.4228890134106425E-002
 Born           2   1.1480874468765193E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.5604982666733198     
 Born           1   3.3783027971476559E-002
 Born           2   1.0854502931509176E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.1222000007525166     
 Born           1   3.3783027971496855E-002
 Born           2   1.0854502931002047E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.1742376664125866     
 Born           1   3.3783027971465623E-002
 Born           2   1.0854502930794535E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.5617017342015482     
 Born           1   3.4228890134101679E-002
 Born           2   1.1480874468911273E-004
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   392.50505343059569     
 Born           1   1.1922560728819647E-002
 Born           2   1.4961769714963260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   371.32847662679649     
 Born           1   3.3212247166358767E-002
 Born           2   1.1435220616996305E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5125650762888636     
 Born           1   3.2779618949799687E-002
 Born           2   1.0794048166336294E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1333299746620007     
 Born           1   3.2779618949851277E-002
 Born           2   1.0794048165531360E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0263129731901115     
 Born           1   3.2779618949804266E-002
 Born           2   1.0794048166815584E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5137478970366680     
 Born           1   3.3212247166353986E-002
 Born           2   1.1435220616655938E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1162945415387160     
 Born           1   3.2779618949838905E-002
 Born           2   1.0794048165404785E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0263129731898770     
 Born           1   3.2779618949824535E-002
 Born           2   1.0794048165671175E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1163136173128549     
 Born           1   3.3212247166362868E-002
 Born           2   1.1435220616955408E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5125650762888756     
 Born           1   3.2779618949799194E-002
 Born           2   1.0794048166957601E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0263129731902145     
 Born           1   3.2779618949836491E-002
 Born           2   1.0794048165832176E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1333299746620353     
 Born           1   3.2779618949798424E-002
 Born           2   1.0794048165961998E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5137478970366938     
 Born           1   3.3212247166351731E-002
 Born           2   1.1435220617023487E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   439.29324737360014     
 Born           1   1.1922560728819647E-002
 Born           2   1.4961769714963260E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   371.32847662679649     
 Born           1   3.3212247166358767E-002
 Born           2   1.1435220616996305E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.5125650762888636     
 Born           1   3.2779618949799687E-002
 Born           2   1.0794048166336294E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.1333299746620007     
 Born           1   3.2779618949851277E-002
 Born           2   1.0794048165531360E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.0263129731901115     
 Born           1   3.2779618949804266E-002
 Born           2   1.0794048166815584E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.5137478970366680     
 Born           1   3.3212247166353986E-002
 Born           2   1.1435220616655938E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.1162945415387160     
 Born           1   3.2779618949838905E-002
 Born           2   1.0794048165404785E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.0263129731898770     
 Born           1   3.2779618949824535E-002
 Born           2   1.0794048165671175E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.1163136173128549     
 Born           1   3.3212247166362868E-002
 Born           2   1.1435220616955408E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.5125650762888756     
 Born           1   3.2779618949799194E-002
 Born           2   1.0794048166957601E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.0263129731902145     
 Born           1   3.2779618949836491E-002
 Born           2   1.0794048165832176E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.1333299746620353     
 Born           1   3.2779618949798424E-002
 Born           2   1.0794048165961998E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.5137478970366938     
 Born           1   3.3212247166351731E-002
 Born           2   1.1435220617023487E-004
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   383.63628252005884     
 Born           1   1.1796710989106601E-002
 Born           2   1.4665087240859156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   361.90902333293440     
 Born           1   3.1895695606457691E-002
 Born           2   1.1257434711120024E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4265015603743838     
 Born           1   3.1480210020614345E-002
 Born           2   1.0610076659296144E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0582421015587702     
 Born           1   3.1480210020641969E-002
 Born           2   1.0610076658305537E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8541528867587642     
 Born           1   3.1480210020610605E-002
 Born           2   1.0610076659464108E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4276513265319242     
 Born           1   3.1895695606455977E-002
 Born           2   1.1257434710673349E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9717308618512446     
 Born           1   3.1480210020632296E-002
 Born           2   1.0610076657793170E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8541528867585377     
 Born           1   3.1480210020637882E-002
 Born           2   1.0610076658409600E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9717480766490647     
 Born           1   3.1895695606461348E-002
 Born           2   1.1257434710988064E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4265015603743980     
 Born           1   3.1480210020612485E-002
 Born           2   1.0610076659509696E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8541528867588681     
 Born           1   3.1480210020642788E-002
 Born           2   1.0610076658331532E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0582421015588062     
 Born           1   3.1480210020613714E-002
 Born           2   1.0610076659540592E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4276513265319553     
 Born           1   3.1895695606449351E-002
 Born           2   1.1257434710633946E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   432.61826314652080     
 Born           1   1.1796710989106601E-002
 Born           2   1.4665087240859156E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   361.90902333293440     
 Born           1   3.1895695606457691E-002
 Born           2   1.1257434711120024E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.4265015603743838     
 Born           1   3.1480210020614345E-002
 Born           2   1.0610076659296144E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.0582421015587702     
 Born           1   3.1480210020641969E-002
 Born           2   1.0610076658305537E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.8541528867587642     
 Born           1   3.1480210020610605E-002
 Born           2   1.0610076659464108E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.4276513265319242     
 Born           1   3.1895695606455977E-002
 Born           2   1.1257434710673349E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.9717308618512446     
 Born           1   3.1480210020632296E-002
 Born           2   1.0610076657793170E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.8541528867585377     
 Born           1   3.1480210020637882E-002
 Born           2   1.0610076658409600E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.9717480766490647     
 Born           1   3.1895695606461348E-002
 Born           2   1.1257434710988064E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.4265015603743980     
 Born           1   3.1480210020612485E-002
 Born           2   1.0610076659509696E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.8541528867588681     
 Born           1   3.1480210020642788E-002
 Born           2   1.0610076658331532E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.0582421015588062     
 Born           1   3.1480210020613714E-002
 Born           2   1.0610076659540592E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.4276513265319553     
 Born           1   3.1895695606449351E-002
 Born           2   1.1257434710633946E-004
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   372.14223817132302     
 Born           1   1.1713328952138932E-002
 Born           2   1.4494476277909707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   350.75513353829712     
 Born           1   3.0409364994126060E-002
 Born           2   1.0979630719702687E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3137333306740566     
 Born           1   3.0013226920230875E-002
 Born           2   1.0333699946311468E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9590913274517812     
 Born           1   3.0013226920263709E-002
 Born           2   1.0333699945204242E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6285749806195779     
 Born           1   3.0013226920241148E-002
 Born           2   1.0333699945990198E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3148416501037121     
 Born           1   3.0409364994128198E-002
 Born           2   1.0979630718944041E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7799305323329149     
 Born           1   3.0013226920264834E-002
 Born           2   1.0333699944903250E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6285749806193630     
 Born           1   3.0013226920265031E-002
 Born           2   1.0333699945321087E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7799459242672961     
 Born           1   3.0409364994124267E-002
 Born           2   1.0979630719621355E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3137333306740682     
 Born           1   3.0013226920234677E-002
 Born           2   1.0333699946155539E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6285749806196819     
 Born           1   3.0013226920249176E-002
 Born           2   1.0333699945179433E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9590913274518154     
 Born           1   3.0013226920235614E-002
 Born           2   1.0333699945764463E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3148416501037361     
 Born           1   3.0409364994124513E-002
 Born           2   1.0979630718956715E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   427.59820623091343     
 Born           1   1.1713328952138932E-002
 Born           2   1.4494476277909707E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   350.75513353829712     
 Born           1   3.0409364994126060E-002
 Born           2   1.0979630719702687E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.3137333306740566     
 Born           1   3.0013226920230875E-002
 Born           2   1.0333699946311468E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9590913274517812     
 Born           1   3.0013226920263709E-002
 Born           2   1.0333699945204242E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.6285749806195779     
 Born           1   3.0013226920241148E-002
 Born           2   1.0333699945990198E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.3148416501037121     
 Born           1   3.0409364994128198E-002
 Born           2   1.0979630718944041E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7799305323329149     
 Born           1   3.0013226920264834E-002
 Born           2   1.0333699944903250E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.6285749806193630     
 Born           1   3.0013226920265031E-002
 Born           2   1.0333699945321087E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7799459242672961     
 Born           1   3.0409364994124267E-002
 Born           2   1.0979630719621355E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.3137333306740682     
 Born           1   3.0013226920234677E-002
 Born           2   1.0333699946155539E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.6285749806196819     
 Born           1   3.0013226920249176E-002
 Born           2   1.0333699945179433E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9590913274518154     
 Born           1   3.0013226920235614E-002
 Born           2   1.0333699945764463E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.3148416501037361     
 Born           1   3.0409364994124513E-002
 Born           2   1.0979630718956715E-004
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   358.92908762883093     
 Born           1   1.1655981410513449E-002
 Born           2   1.4398342193211170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   339.07325126620481     
 Born           1   2.8912385980385279E-002
 Born           2   1.0650748644888026E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1901828900839742     
 Born           1   2.8535723758386509E-002
 Born           2   1.0011579973324466E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8500443610165087     
 Born           1   2.8535723758412786E-002
 Born           2   1.0011579973120166E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3814296995827080     
 Born           1   2.8535723758378758E-002
 Born           2   1.0011579973516751E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1912468096657993     
 Born           1   2.8912385980387985E-002
 Born           2   1.0650748644653964E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5684933305414148     
 Born           1   2.8535723758422737E-002
 Born           2   1.0011579973154867E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3814296995824975     
 Born           1   2.8535723758408228E-002
 Born           2   1.0011579973203479E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5685070632843408     
 Born           1   2.8912385980389029E-002
 Born           2   1.0650748645084261E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1901828900839848     
 Born           1   2.8535723758380694E-002
 Born           2   1.0011579973495414E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3814296995828093     
 Born           1   2.8535723758415503E-002
 Born           2   1.0011579973056897E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8500443610165309     
 Born           1   2.8535723758379254E-002
 Born           2   1.0011579973559776E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1912468096658149     
 Born           1   2.8912385980388953E-002
 Born           2   1.0650748645052187E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   423.73038970630796     
 Born           1   1.1655981410513449E-002
 Born           2   1.4398342193211170E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   339.07325126620481     
 Born           1   2.8912385980385279E-002
 Born           2   1.0650748644888026E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1901828900839742     
 Born           1   2.8535723758386509E-002
 Born           2   1.0011579973324466E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8500443610165087     
 Born           1   2.8535723758412786E-002
 Born           2   1.0011579973120166E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3814296995827080     
 Born           1   2.8535723758378758E-002
 Born           2   1.0011579973516751E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1912468096657993     
 Born           1   2.8912385980387985E-002
 Born           2   1.0650748644653964E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5684933305414148     
 Born           1   2.8535723758422737E-002
 Born           2   1.0011579973154867E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3814296995824975     
 Born           1   2.8535723758408228E-002
 Born           2   1.0011579973203479E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5685070632843408     
 Born           1   2.8912385980389029E-002
 Born           2   1.0650748645084261E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1901828900839848     
 Born           1   2.8535723758380694E-002
 Born           2   1.0011579973495414E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3814296995828093     
 Born           1   2.8535723758415503E-002
 Born           2   1.0011579973056897E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8500443610165309     
 Born           1   2.8535723758379254E-002
 Born           2   1.0011579973559776E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1912468096658149     
 Born           1   2.8912385980388953E-002
 Born           2   1.0650748645052187E-004
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   345.31465241686436     
 Born           1   1.1615578751043888E-002
 Born           2   1.4345234445290290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   328.11605048625762     
 Born           1   2.7550653066232438E-002
 Born           2   1.0321760878698485E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0716974597006654     
 Born           1   2.7191696337416266E-002
 Born           2   9.6919498961794935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7452377580997611     
 Born           1   2.7191696337437357E-002
 Born           2   9.6919498959227232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1444168144942166     
 Born           1   2.7191696337406621E-002
 Born           2   9.6919498962721873E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0727193549676635     
 Born           1   2.7550653066230626E-002
 Born           2   1.0321760877838683E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3650052753228987     
 Born           1   2.7191696337426387E-002
 Born           2   9.6919498959905035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1444168144939963     
 Born           1   2.7191696337445632E-002
 Born           2   9.6919498959098944E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3650176052082816     
 Born           1   2.7550653066239730E-002
 Born           2   1.0321760878607796E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0716974597006730     
 Born           1   2.7191696337418463E-002
 Born           2   9.6919498959331058E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1444168144943028     
 Born           1   2.7191696337444518E-002
 Born           2   9.6919498957331125E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7452377580997869     
 Born           1   2.7191696337411822E-002
 Born           2   9.6919498963917857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0727193549676808     
 Born           1   2.7550653066230116E-002
 Born           2   1.0321760877857174E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   420.74859646980610     
 Born           1   1.1615578751043888E-002
 Born           2   1.4345234445290290E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   328.11605048625762     
 Born           1   2.7550653066232438E-002
 Born           2   1.0321760878698485E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0716974597006654     
 Born           1   2.7191696337416266E-002
 Born           2   9.6919498961794935E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7452377580997611     
 Born           1   2.7191696337437357E-002
 Born           2   9.6919498959227232E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1444168144942166     
 Born           1   2.7191696337406621E-002
 Born           2   9.6919498962721873E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0727193549676635     
 Born           1   2.7550653066230626E-002
 Born           2   1.0321760877838683E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3650052753228987     
 Born           1   2.7191696337426387E-002
 Born           2   9.6919498959905035E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1444168144939963     
 Born           1   2.7191696337445632E-002
 Born           2   9.6919498959098944E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3650176052082816     
 Born           1   2.7550653066239730E-002
 Born           2   1.0321760878607796E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0716974597006730     
 Born           1   2.7191696337418463E-002
 Born           2   9.6919498959331058E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1444168144943028     
 Born           1   2.7191696337444518E-002
 Born           2   9.6919498957331125E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7452377580997869     
 Born           1   2.7191696337411822E-002
 Born           2   9.6919498963917857E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0727193549676808     
 Born           1   2.7550653066230116E-002
 Born           2   1.0321760877857174E-004
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   332.61678837541217     
 Born           1   1.1587297093556027E-002
 Born           2   1.4316595194933793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   318.91046148811262     
 Born           1   2.6432756356356620E-002
 Born           2   1.0034998759896787E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9709889200797188     
 Born           1   2.6088325977207165E-002
 Born           2   9.4146449653216086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6560350357794702     
 Born           1   2.6088325977222656E-002
 Born           2   9.4146449653148621E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9429643060789310     
 Born           1   2.6088325977198977E-002
 Born           2   9.4146449655004870E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9719753861786167     
 Born           1   2.6432756356356217E-002
 Born           2   1.0034998759678950E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1916698898265947     
 Born           1   2.6088325977220734E-002
 Born           2   9.4146449655576719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9429643060787454     
 Born           1   2.6088325977217188E-002
 Born           2   9.4146449652896639E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1916811267318872     
 Born           1   2.6432756356358677E-002
 Born           2   1.0034998759642216E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9709889200797255     
 Born           1   2.6088325977204441E-002
 Born           2   9.4146449650779084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9429643060790225     
 Born           1   2.6088325977229453E-002
 Born           2   9.4146449656659729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6560350357794889     
 Born           1   2.6088325977208240E-002
 Born           2   9.4146449652326715E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9719753861786309     
 Born           1   2.6432756356356314E-002
 Born           2   1.0034998759635143E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   418.52327506802840     
 Born           1   1.1587297093556027E-002
 Born           2   1.4316595194933793E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   318.91046148811262     
 Born           1   2.6432756356356620E-002
 Born           2   1.0034998759896787E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9709889200797188     
 Born           1   2.6088325977207165E-002
 Born           2   9.4146449653216086E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6560350357794702     
 Born           1   2.6088325977222656E-002
 Born           2   9.4146449653148621E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9429643060789310     
 Born           1   2.6088325977198977E-002
 Born           2   9.4146449655004870E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9719753861786167     
 Born           1   2.6432756356356217E-002
 Born           2   1.0034998759678950E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1916698898265947     
 Born           1   2.6088325977220734E-002
 Born           2   9.4146449655576719E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9429643060787454     
 Born           1   2.6088325977217188E-002
 Born           2   9.4146449652896639E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1916811267318872     
 Born           1   2.6432756356358677E-002
 Born           2   1.0034998759642216E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9709889200797255     
 Born           1   2.6088325977204441E-002
 Born           2   9.4146449650779084E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9429643060790225     
 Born           1   2.6088325977229453E-002
 Born           2   9.4146449656659729E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6560350357794889     
 Born           1   2.6088325977208240E-002
 Born           2   9.4146449652326715E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9719753861786309     
 Born           1   2.6432756356356314E-002
 Born           2   1.0034998759635143E-004
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   321.87343291597705     
 Born           1   1.1568699804479455E-002
 Born           2   1.4301822417643080E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   312.16463382130968     
 Born           1   2.5626913160919400E-002
 Born           2   9.8202750676698949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8967270748487932     
 Born           1   2.5292948769035609E-002
 Born           2   9.2075814903756753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5902021886988873     
 Born           1   2.5292948769065411E-002
 Born           2   9.2075814895720173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7944146228726296     
 Born           1   2.5292948769037326E-002
 Born           2   9.2075814900986956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8976875482068598     
 Born           1   2.5626913160922082E-002
 Born           2   9.8202750675072348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0636803204537690     
 Born           1   2.5292948769063382E-002
 Born           2   9.2075814900278850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7944146228724387     
 Born           1   2.5292948769063184E-002
 Born           2   9.2075814893791905E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0636907971469807     
 Born           1   2.5626913160913870E-002
 Born           2   9.8202750675274551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8967270748487977     
 Born           1   2.5292948769043318E-002
 Born           2   9.2075814902516345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7944146228727247     
 Born           1   2.5292948769066455E-002
 Born           2   9.2075814896200705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5902021886989108     
 Born           1   2.5292948769043894E-002
 Born           2   9.2075814904630729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8976875482068718     
 Born           1   2.5626913160923494E-002
 Born           2   9.8202750675944697E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   416.99855779318546     
 Born           1   1.1568699804479455E-002
 Born           2   1.4301822417643080E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   312.16463382130968     
 Born           1   2.5626913160919400E-002
 Born           2   9.8202750676698949E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8967270748487932     
 Born           1   2.5292948769035609E-002
 Born           2   9.2075814903756753E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5902021886988873     
 Born           1   2.5292948769065411E-002
 Born           2   9.2075814895720173E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7944146228726296     
 Born           1   2.5292948769037326E-002
 Born           2   9.2075814900986956E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8976875482068598     
 Born           1   2.5626913160922082E-002
 Born           2   9.8202750675072348E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0636803204537690     
 Born           1   2.5292948769063382E-002
 Born           2   9.2075814900278850E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7944146228724387     
 Born           1   2.5292948769063184E-002
 Born           2   9.2075814893791905E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0636907971469807     
 Born           1   2.5626913160913870E-002
 Born           2   9.8202750675274551E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8967270748487977     
 Born           1   2.5292948769043318E-002
 Born           2   9.2075814902516345E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7944146228727247     
 Born           1   2.5292948769066455E-002
 Born           2   9.2075814896200705E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5902021886989108     
 Born           1   2.5292948769043894E-002
 Born           2   9.2075814904630729E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8976875482068718     
 Born           1   2.5626913160923494E-002
 Born           2   9.8202750675944697E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   313.76005402943895     
 Born           1   1.1558634744996892E-002
 Born           2   1.4295170066006802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   308.29732227718807     
 Born           1   2.5169648778189873E-002
 Born           2   9.6957035972241801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8540164964776222     
 Born           1   2.4841620975331033E-002
 Born           2   9.0876413484661754E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5523211751071022     
 Born           1   2.4841620975353404E-002
 Born           2   9.0876413477949364E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7089785604216052     
 Born           1   2.4841620975330228E-002
 Born           2   9.0876413485360658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8549620641290017     
 Born           1   2.5169648778201135E-002
 Born           2   9.6957035968447933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9900119141742110     
 Born           1   2.4841620975350556E-002
 Born           2   9.0876413479917584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7089785604214116     
 Born           1   2.4841620975354525E-002
 Born           2   9.0876413486438464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9900219687708107     
 Born           1   2.5169648778191334E-002
 Born           2   9.6957035970080064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8540164964776209     
 Born           1   2.4841620975332112E-002
 Born           2   9.0876413481898096E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7089785604216896     
 Born           1   2.4841620975354400E-002
 Born           2   9.0876413479011950E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5523211751071218     
 Born           1   2.4841620975326214E-002
 Born           2   9.0876413479744762E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8549620641290092     
 Born           1   2.5169648778198741E-002
 Born           2   9.6957035968008696E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   416.15409955461348     
 Born           1   1.1558634744996892E-002
 Born           2   1.4295170066006802E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   308.29732227718807     
 Born           1   2.5169648778189873E-002
 Born           2   9.6957035972241801E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8540164964776222     
 Born           1   2.4841620975331033E-002
 Born           2   9.0876413484661754E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5523211751071022     
 Born           1   2.4841620975353404E-002
 Born           2   9.0876413477949364E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7089785604216052     
 Born           1   2.4841620975330228E-002
 Born           2   9.0876413485360658E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8549620641290017     
 Born           1   2.5169648778201135E-002
 Born           2   9.6957035968447933E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9900119141742110     
 Born           1   2.4841620975350556E-002
 Born           2   9.0876413479917584E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7089785604214116     
 Born           1   2.4841620975354525E-002
 Born           2   9.0876413486438464E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9900219687708107     
 Born           1   2.5169648778191334E-002
 Born           2   9.6957035970080064E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8540164964776209     
 Born           1   2.4841620975332112E-002
 Born           2   9.0876413481898096E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7089785604216896     
 Born           1   2.4841620975354400E-002
 Born           2   9.0876413479011950E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5523211751071218     
 Born           1   2.4841620975326214E-002
 Born           2   9.0876413479744762E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8549620641290092     
 Born           1   2.5169648778198741E-002
 Born           2   9.6957035968008696E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   313.81533343102802     
 Born           1   1.1522498070035607E-002
 Born           2   1.4278657564407743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   293.34187144599332     
 Born           1   2.3431319974489172E-002
 Born           2   9.2055845751511765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6881452342850687     
 Born           1   2.3125844499452614E-002
 Born           2   8.6168319965496161E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4050984768871397     
 Born           1   2.3125844499477154E-002
 Born           2   8.6168319958379120E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3771784049049343     
 Born           1   2.3125844499453072E-002
 Born           2   8.6168319965339996E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6890331708122011     
 Born           1   2.3431319974492399E-002
 Born           2   9.2055845750913326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7035753647719263     
 Born           1   2.3125844499478736E-002
 Born           2   8.6168319958902396E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3771784049047513     
 Born           1   2.3125844499481043E-002
 Born           2   8.6168319962157334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7035838695446008     
 Born           1   2.3431319974490480E-002
 Born           2   9.2055845754022506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6881452342850731     
 Born           1   2.3125844499452979E-002
 Born           2   8.6168319961023556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3771784049050151     
 Born           1   2.3125844499480436E-002
 Born           2   8.6168319962062832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4050984768871628     
 Born           1   2.3125844499452170E-002
 Born           2   8.6168319967275635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6890331708122126     
 Born           1   2.3431319974493915E-002
 Born           2   9.2055845751189906E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   413.02428476884103     
 Born           1   1.1522498070035607E-002
 Born           2   1.4278657564407743E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   293.34187144599332     
 Born           1   2.3431319974489172E-002
 Born           2   9.2055845751511765E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6881452342850687     
 Born           1   2.3125844499452614E-002
 Born           2   8.6168319965496161E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4050984768871397     
 Born           1   2.3125844499477154E-002
 Born           2   8.6168319958379120E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3771784049049343     
 Born           1   2.3125844499453072E-002
 Born           2   8.6168319965339996E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6890331708122011     
 Born           1   2.3431319974492399E-002
 Born           2   9.2055845750913326E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7035753647719263     
 Born           1   2.3125844499478736E-002
 Born           2   8.6168319958902396E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3771784049047513     
 Born           1   2.3125844499481043E-002
 Born           2   8.6168319962157334E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7035838695446008     
 Born           1   2.3431319974490480E-002
 Born           2   9.2055845754022506E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6881452342850731     
 Born           1   2.3125844499452979E-002
 Born           2   8.6168319961023556E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3771784049050151     
 Born           1   2.3125844499480436E-002
 Born           2   8.6168319962062832E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4050984768871628     
 Born           1   2.3125844499452170E-002
 Born           2   8.6168319967275635E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6890331708122126     
 Born           1   2.3431319974493915E-002
 Born           2   9.2055845751189906E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   307.27700288699373     
 Born           1   1.1411953308360765E-002
 Born           2   1.4277154111526696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   243.94586505095245     
 Born           1   1.7996308105810394E-002
 Born           2   7.5208065086059984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1361351008811149     
 Born           1   1.7761112880808991E-002
 Born           2   7.0074278006307299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9142271892913081     
 Born           1   1.7761112880819236E-002
 Born           2   7.0074278008074319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2729685473907750     
 Born           1   1.7761112880809875E-002
 Born           2   7.0074278006101477E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1368334467255794     
 Born           1   1.7996308105811380E-002
 Born           2   7.5208065084319257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7474343392109111     
 Born           1   1.7761112880822737E-002
 Born           2   7.0074278008213368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2729685473906454     
 Born           1   1.7761112880821963E-002
 Born           2   7.0074278006367635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7474384562260652     
 Born           1   1.7996308105813593E-002
 Born           2   7.5208065088956213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1361351008811278     
 Born           1   1.7761112880806298E-002
 Born           2   7.0074278006607827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2729685473908612     
 Born           1   1.7761112880821266E-002
 Born           2   7.0074278009865597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9142271892913272     
 Born           1   1.7761112880806559E-002
 Born           2   7.0074278009147394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1368334467255945     
 Born           1   1.7996308105811640E-002
 Born           2   7.5208065087018690E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   402.98956487550555     
 Born           1   1.1411953308360765E-002
 Born           2   1.4277154111526696E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   243.94586505095245     
 Born           1   1.7996308105810394E-002
 Born           2   7.5208065086059984E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1361351008811149     
 Born           1   1.7761112880808991E-002
 Born           2   7.0074278006307299E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9142271892913081     
 Born           1   1.7761112880819236E-002
 Born           2   7.0074278008074319E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.2729685473907750     
 Born           1   1.7761112880809875E-002
 Born           2   7.0074278006101477E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1368334467255794     
 Born           1   1.7996308105811380E-002
 Born           2   7.5208065084319257E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.7474343392109111     
 Born           1   1.7761112880822737E-002
 Born           2   7.0074278008213368E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.2729685473906454     
 Born           1   1.7761112880821963E-002
 Born           2   7.0074278006367635E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.7474384562260652     
 Born           1   1.7996308105813593E-002
 Born           2   7.5208065088956213E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1361351008811278     
 Born           1   1.7761112880806298E-002
 Born           2   7.0074278006607827E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.2729685473908612     
 Born           1   1.7761112880821266E-002
 Born           2   7.0074278009865597E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9142271892913272     
 Born           1   1.7761112880806559E-002
 Born           2   7.0074278009147394E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1368334467255945     
 Born           1   1.7996308105811640E-002
 Born           2   7.5208065087018690E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   251.31395500629927     
 Born           1   1.1295977939645940E-002
 Born           2   1.4292705271160225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   200.17935028946607     
 Born           1   1.3600624857223591E-002
 Born           2   5.9707267806788250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6455534051237726     
 Born           1   1.3421781861363384E-002
 Born           2   5.5349830064227925E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4770414073105171     
 Born           1   1.3421781861377729E-002
 Born           2   5.5349830059630908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2916389276531901     
 Born           1   1.3421781861365615E-002
 Born           2   5.5349830065783789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6460855227733711     
 Born           1   1.3600624857223579E-002
 Born           2   5.9707267807324456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8947281890458068     
 Born           1   1.3421781861378927E-002
 Born           2   5.5349830056957055E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2916389276530782     
 Born           1   1.3421781861377883E-002
 Born           2   5.5349830061308501E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8947291936145763     
 Born           1   1.3600624857225156E-002
 Born           2   5.9707267808457088E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6455534051237721     
 Born           1   1.3421781861365842E-002
 Born           2   5.5349830064607769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2916389276532576     
 Born           1   1.3421781861376035E-002
 Born           2   5.5349830057426068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4770414073105333     
 Born           1   1.3421781861365381E-002
 Born           2   5.5349830065652330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6460855227733815     
 Born           1   1.3600624857221938E-002
 Born           2   5.9707267808695829E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   392.81106264897016     
 Born           1   1.1295977939645940E-002
 Born           2   1.4292705271160225E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   200.17935028946607     
 Born           1   1.3600624857223591E-002
 Born           2   5.9707267806788250E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6455534051237726     
 Born           1   1.3421781861363384E-002
 Born           2   5.5349830064227925E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4770414073105171     
 Born           1   1.3421781861377729E-002
 Born           2   5.5349830059630908E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.2916389276531901     
 Born           1   1.3421781861365615E-002
 Born           2   5.5349830065783789E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6460855227733711     
 Born           1   1.3600624857223579E-002
 Born           2   5.9707267807324456E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8947281890458068     
 Born           1   1.3421781861378927E-002
 Born           2   5.5349830056957055E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.2916389276530782     
 Born           1   1.3421781861377883E-002
 Born           2   5.5349830061308501E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8947291936145763     
 Born           1   1.3600624857225156E-002
 Born           2   5.9707267808457088E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6455534051237721     
 Born           1   1.3421781861365842E-002
 Born           2   5.5349830064607769E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.2916389276532576     
 Born           1   1.3421781861376035E-002
 Born           2   5.5349830057426068E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4770414073105333     
 Born           1   1.3421781861365381E-002
 Born           2   5.5349830065652330E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6460855227733815     
 Born           1   1.3600624857221938E-002
 Born           2   5.9707267808695829E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   197.91112506204240     
 Born           1   1.1207972255584222E-002
 Born           2   1.4158238516350302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   202.39402374180929     
 Born           1   1.2564600251201744E-002
 Born           2   5.8294190192208663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5797052813318910     
 Born           1   1.2399624710239815E-002
 Born           2   5.4348729051253147E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4193585123200652     
 Born           1   1.2399624710257497E-002
 Born           2   5.4348729050355170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1599178689147140     
 Born           1   1.2399624710241431E-002
 Born           2   5.4348729049349904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5802125878193920     
 Born           1   1.2564600251202450E-002
 Born           2   5.8294190192083140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7837716638876788     
 Born           1   1.2399624710250938E-002
 Born           2   5.4348729053345169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1599178689145901     
 Born           1   1.2399624710254966E-002
 Born           2   5.4348729051114559E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7837712225006612     
 Born           1   1.2564600251205319E-002
 Born           2   5.8294190195855201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5797052813318944     
 Born           1   1.2399624710241511E-002
 Born           2   5.4348729049548910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1599178689147580     
 Born           1   1.2399624710256596E-002
 Born           2   5.4348729053865430E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4193585123200745     
 Born           1   1.2399624710238153E-002
 Born           2   5.4348729049448919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5802125878193931     
 Born           1   1.2564600251201414E-002
 Born           2   5.8294190189780457E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   388.78891524159309     
 Born           1   1.1207972255584222E-002
 Born           2   1.4158238516350302E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   202.39402374180929     
 Born           1   1.2564600251201744E-002
 Born           2   5.8294190192208663E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5797052813318910     
 Born           1   1.2399624710239815E-002
 Born           2   5.4348729051253147E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4193585123200652     
 Born           1   1.2399624710257497E-002
 Born           2   5.4348729050355170E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1599178689147140     
 Born           1   1.2399624710241431E-002
 Born           2   5.4348729049349904E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5802125878193920     
 Born           1   1.2564600251202450E-002
 Born           2   5.8294190192083140E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7837716638876788     
 Born           1   1.2399624710250938E-002
 Born           2   5.4348729053345169E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1599178689145901     
 Born           1   1.2399624710254966E-002
 Born           2   5.4348729051114559E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7837712225006612     
 Born           1   1.2564600251205319E-002
 Born           2   5.8294190195855201E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5797052813318944     
 Born           1   1.2399624710241511E-002
 Born           2   5.4348729049548910E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1599178689147580     
 Born           1   1.2399624710256596E-002
 Born           2   5.4348729053865430E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4193585123200745     
 Born           1   1.2399624710238153E-002
 Born           2   5.4348729049448919E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5802125878193931     
 Born           1   1.2564600251201414E-002
 Born           2   5.8294190189780457E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   197.00426780928822     
 Born           1   1.1094941195869111E-002
 Born           2   1.3900076256678910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   225.80821677472017     
 Born           1   1.2065731414273551E-002
 Born           2   6.2024401219684444E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6497749163734692     
 Born           1   1.1908757907526808E-002
 Born           2   5.8397131743979546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4841331904681281     
 Born           1   1.1908757907540358E-002
 Born           2   5.8397131742369906E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3000750488204558     
 Born           1   1.1908757907527830E-002
 Born           2   5.8397131745334385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6503001326473441     
 Born           1   1.2065731414274724E-002
 Born           2   6.2024401221442871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9136564763701243     
 Born           1   1.1908757907541093E-002
 Born           2   5.8397131739716958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3000750488203434     
 Born           1   1.1908757907539905E-002
 Born           2   5.8397131743719283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9136541228241599     
 Born           1   1.2065731414276191E-002
 Born           2   6.2024401219514861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6497749163734612     
 Born           1   1.1908757907529918E-002
 Born           2   5.8397131742870970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3000750488205051     
 Born           1   1.1908757907538422E-002
 Born           2   5.8397131742267191E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4841331904681379     
 Born           1   1.1908757907530739E-002
 Born           2   5.8397131741659265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6503001326473397     
 Born           1   1.2065731414275263E-002
 Born           2   6.2024401221533171E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   385.67555834092605     
 Born           1   1.1094941195869111E-002
 Born           2   1.3900076256678910E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   225.80821677472017     
 Born           1   1.2065731414273551E-002
 Born           2   6.2024401219684444E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6497749163734692     
 Born           1   1.1908757907526808E-002
 Born           2   5.8397131743979546E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4841331904681281     
 Born           1   1.1908757907540358E-002
 Born           2   5.8397131742369906E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.3000750488204558     
 Born           1   1.1908757907527830E-002
 Born           2   5.8397131745334385E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6503001326473441     
 Born           1   1.2065731414274724E-002
 Born           2   6.2024401221442871E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9136564763701243     
 Born           1   1.1908757907541093E-002
 Born           2   5.8397131739716958E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.3000750488203434     
 Born           1   1.1908757907539905E-002
 Born           2   5.8397131743719283E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9136541228241599     
 Born           1   1.2065731414276191E-002
 Born           2   6.2024401219514861E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6497749163734612     
 Born           1   1.1908757907529918E-002
 Born           2   5.8397131742870970E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.3000750488205051     
 Born           1   1.1908757907538422E-002
 Born           2   5.8397131742267191E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4841331904681379     
 Born           1   1.1908757907530739E-002
 Born           2   5.8397131741659265E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6503001326473397     
 Born           1   1.2065731414275263E-002
 Born           2   6.2024401221533171E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   221.07341800046120     
 Born           1   1.0993372487488384E-002
 Born           2   1.3666510611463418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   250.75293385845819     
 Born           1   1.2493336492388461E-002
 Born           2   6.6008288471204439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7261831366019662     
 Born           1   1.2226849838773443E-002
 Born           2   6.2677558947272767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5546622667034784     
 Born           1   1.2226849838826929E-002
 Born           2   6.2677558944437145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4529112771835355     
 Born           1   1.2226849838769907E-002
 Born           2   6.2677558947590452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7267281407385080     
 Born           1   1.2493336492380514E-002
 Born           2   6.6008288465561953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0549163967372888     
 Born           1   1.2226849838827143E-002
 Born           2   6.2677558944602865E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4529112771834183     
 Born           1   1.2226849838826773E-002
 Born           2   6.2677558945787315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0549120688234588     
 Born           1   1.2493336492388126E-002
 Born           2   6.6008288472826161E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7261831366019560     
 Born           1   1.2226849838768435E-002
 Born           2   6.2677558943031016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4529112771836088     
 Born           1   1.2226849838825549E-002
 Born           2   6.2677558942270977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5546622667035022     
 Born           1   1.2226849838770157E-002
 Born           2   6.2677558942407654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7267281407385151     
 Born           1   1.2493336492380498E-002
 Born           2   6.6008288468005053E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   382.95076411676297     
 Born           1   1.0993372487488384E-002
 Born           2   1.3666510611463418E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   250.75293385845819     
 Born           1   1.2493336492388461E-002
 Born           2   6.6008288471204439E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7261831366019662     
 Born           1   1.2226849838773443E-002
 Born           2   6.2677558947272767E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5546622667034784     
 Born           1   1.2226849838826929E-002
 Born           2   6.2677558944437145E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4529112771835355     
 Born           1   1.2226849838769907E-002
 Born           2   6.2677558947590452E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7267281407385080     
 Born           1   1.2493336492380514E-002
 Born           2   6.6008288465561953E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.0549163967372888     
 Born           1   1.2226849838827143E-002
 Born           2   6.2677558944602865E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4529112771834183     
 Born           1   1.2226849838826773E-002
 Born           2   6.2677558945787315E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.0549120688234588     
 Born           1   1.2493336492388126E-002
 Born           2   6.6008288472826161E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7261831366019560     
 Born           1   1.2226849838768435E-002
 Born           2   6.2677558943031016E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4529112771836088     
 Born           1   1.2226849838825549E-002
 Born           2   6.2677558942270977E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5546622667035022     
 Born           1   1.2226849838770157E-002
 Born           2   6.2677558942407654E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7267281407385151     
 Born           1   1.2493336492380498E-002
 Born           2   6.6008288468005053E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   246.74780172472214     
 Born           1   1.0906411974952776E-002
 Born           2   1.3465688490167163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   276.17735593261682     
 Born           1   1.3024692440007903E-002
 Born           2   7.0043601630036392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8050309025791860     
 Born           1   1.2738561085816849E-002
 Born           2   6.6976162433788849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6273439731195001     
 Born           1   1.2738561085872365E-002
 Born           2   6.6976162442369740E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6106274749047178     
 Born           1   1.2738561085817231E-002
 Born           2   6.6976162434321043E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8055965724347933     
 Born           1   1.3024692440009762E-002
 Born           2   7.0043601636723290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2003335067257099     
 Born           1   1.2738561085878109E-002
 Born           2   6.6976162439487280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6106274749046050     
 Born           1   1.2738561085875203E-002
 Born           2   6.6976162443728828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2003272448925486     
 Born           1   1.3024692440006076E-002
 Born           2   7.0043601629302116E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8050309025791762     
 Born           1   1.2738561085818150E-002
 Born           2   6.6976162434887119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6106274749047835     
 Born           1   1.2738561085876747E-002
 Born           2   6.6976162442036253E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6273439731195201     
 Born           1   1.2738561085814301E-002
 Born           2   6.6976162430857641E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8055965724347942     
 Born           1   1.3024692440008841E-002
 Born           2   7.0043601630950076E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   380.93488917171265     
 Born           1   1.0906411974952776E-002
 Born           2   1.3465688490167163E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   276.17735593261682     
 Born           1   1.3024692440007903E-002
 Born           2   7.0043601630036392E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8050309025791860     
 Born           1   1.2738561085816849E-002
 Born           2   6.6976162433788849E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6273439731195001     
 Born           1   1.2738561085872365E-002
 Born           2   6.6976162442369740E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6106274749047178     
 Born           1   1.2738561085817231E-002
 Born           2   6.6976162434321043E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8055965724347933     
 Born           1   1.3024692440009762E-002
 Born           2   7.0043601636723290E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.2003335067257099     
 Born           1   1.2738561085878109E-002
 Born           2   6.6976162439487280E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6106274749046050     
 Born           1   1.2738561085875203E-002
 Born           2   6.6976162443728828E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.2003272448925486     
 Born           1   1.3024692440006076E-002
 Born           2   7.0043601629302116E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8050309025791762     
 Born           1   1.2738561085818150E-002
 Born           2   6.6976162434887119E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6106274749047835     
 Born           1   1.2738561085876747E-002
 Born           2   6.6976162442036253E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6273439731195201     
 Born           1   1.2738561085814301E-002
 Born           2   6.6976162430857641E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8055965724347942     
 Born           1   1.3024692440008841E-002
 Born           2   7.0043601630950076E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   272.98395340678280     
 Born           1   1.0836984261699703E-002
 Born           2   1.3305404262216700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   300.28079260860164     
 Born           1   1.3527140974168204E-002
 Born           2   7.3785962374272286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8793299043316785     
 Born           1   1.3222813518319143E-002
 Born           2   7.0934960896205129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6957508347018391     
 Born           1   1.3222813518381463E-002
 Born           2   7.0934960901633526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7592451555900959     
 Born           1   1.3222813518320163E-002
 Born           2   7.0934960900261387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8799152513211712     
 Born           1   1.3527140974166048E-002
 Born           2   7.3785962375767238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3370707222250444     
 Born           1   1.3222813518382984E-002
 Born           2   7.0934960893774429E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7592451555899729     
 Born           1   1.3222813518385744E-002
 Born           2   7.0934960900581538E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3370627223202081     
 Born           1   1.3527140974163777E-002
 Born           2   7.3785962374719913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8793299043316649     
 Born           1   1.3222813518319053E-002
 Born           2   7.0934960902709393E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7592451555901985     
 Born           1   1.3222813518385610E-002
 Born           2   7.0934960898181291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6957508347018633     
 Born           1   1.3222813518321172E-002
 Born           2   7.0934960901074539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8799152513211703     
 Born           1   1.3527140974165216E-002
 Born           2   7.3785962371628635E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   379.22786841545076     
 Born           1   1.0836984261699703E-002
 Born           2   1.3305404262216700E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   300.28079260860164     
 Born           1   1.3527140974168204E-002
 Born           2   7.3785962374272286E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8793299043316785     
 Born           1   1.3222813518319143E-002
 Born           2   7.0934960896205129E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6957508347018391     
 Born           1   1.3222813518381463E-002
 Born           2   7.0934960901633526E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.7592451555900959     
 Born           1   1.3222813518320163E-002
 Born           2   7.0934960900261387E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8799152513211712     
 Born           1   1.3527140974166048E-002
 Born           2   7.3785962375767238E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.3370707222250444     
 Born           1   1.3222813518382984E-002
 Born           2   7.0934960893774429E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.7592451555899729     
 Born           1   1.3222813518385744E-002
 Born           2   7.0934960900581538E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.3370627223202081     
 Born           1   1.3527140974163777E-002
 Born           2   7.3785962374719913E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8793299043316649     
 Born           1   1.3222813518319053E-002
 Born           2   7.0934960902709393E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.7592451555901985     
 Born           1   1.3222813518385610E-002
 Born           2   7.0934960898181291E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6957508347018633     
 Born           1   1.3222813518321172E-002
 Born           2   7.0934960901074539E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8799152513211703     
 Born           1   1.3527140974165216E-002
 Born           2   7.3785962371628635E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   297.98293108333957     
 Born           1   1.0787542759045933E-002
 Born           2   1.3192378213041830E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   320.52459306802967     
 Born           1   1.3932469437927615E-002
 Born           2   7.6757127403235867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9390980777075821     
 Born           1   1.3613722862313757E-002
 Born           2   7.4061435005715241E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7507241900871755     
 Born           1   1.3613722862377510E-002
 Born           2   7.4061434988083620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8787974653599768     
 Born           1   1.3613722862316409E-002
 Born           2   7.4061435009447363E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9396993876771589     
 Born           1   1.3932469437929643E-002
 Born           2   7.6757127407166167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4468707034067192     
 Born           1   1.3613722862384145E-002
 Born           2   7.4061434992271256E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8787974653598547     
 Born           1   1.3613722862378370E-002
 Born           2   7.4061434985619350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4468613610193599     
 Born           1   1.3932469437924404E-002
 Born           2   7.6757127406627441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9390980777075928     
 Born           1   1.3613722862307696E-002
 Born           2   7.4061435002374123E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8787974653600834     
 Born           1   1.3613722862376864E-002
 Born           2   7.4061434984695366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7507241900871777     
 Born           1   1.3613722862317226E-002
 Born           2   7.4061435006407395E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9396993876771582     
 Born           1   1.3932469437928188E-002
 Born           2   7.6757127410810090E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   378.07932190958775     
 Born           1   1.0787542759045933E-002
 Born           2   1.3192378213041830E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   320.52459306802967     
 Born           1   1.3932469437927615E-002
 Born           2   7.6757127403235867E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9390980777075821     
 Born           1   1.3613722862313757E-002
 Born           2   7.4061435005715241E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7507241900871755     
 Born           1   1.3613722862377510E-002
 Born           2   7.4061434988083620E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8787974653599768     
 Born           1   1.3613722862316409E-002
 Born           2   7.4061435009447363E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9396993876771589     
 Born           1   1.3932469437929643E-002
 Born           2   7.6757127407166167E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.4468707034067192     
 Born           1   1.3613722862384145E-002
 Born           2   7.4061434992271256E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8787974653598547     
 Born           1   1.3613722862378370E-002
 Born           2   7.4061434985619350E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.4468613610193599     
 Born           1   1.3932469437924404E-002
 Born           2   7.6757127406627441E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9390980777075928     
 Born           1   1.3613722862307696E-002
 Born           2   7.4061435002374123E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8787974653600834     
 Born           1   1.3613722862376864E-002
 Born           2   7.4061434984695366E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7507241900871777     
 Born           1   1.3613722862317226E-002
 Born           2   7.4061435006407395E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9396993876771582     
 Born           1   1.3932469437928188E-002
 Born           2   7.6757127410810090E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   319.19513240374982     
 Born           1   1.0759831267196462E-002
 Born           2   1.3131528278473040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   334.09224357047157     
 Born           1   1.4165549629038075E-002
 Born           2   7.8442297589959720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9733962294732856     
 Born           1   1.3838642858073878E-002
 Born           2   7.5828472576867754E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7822430709614769     
 Born           1   1.3838642858145178E-002
 Born           2   7.5828472566582809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9474029882915320     
 Born           1   1.3838642858069470E-002
 Born           2   7.5828472579133452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9740067588213797     
 Born           1   1.4165549629025441E-002
 Born           2   7.8442297594869217E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5097815725480759     
 Born           1   1.3838642858138806E-002
 Born           2   7.5828472563979586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9474029882913793     
 Born           1   1.3838642858145627E-002
 Born           2   7.5828472557586005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5097714867160903     
 Born           1   1.4165549629031814E-002
 Born           2   7.8442297589888637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9733962294732874     
 Born           1   1.3838642858072224E-002
 Born           2   7.5828472579221598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9474029882915871     
 Born           1   1.3838642858147407E-002
 Born           2   7.5828472561824774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7822430709614867     
 Born           1   1.3838642858066139E-002
 Born           2   7.5828472576454687E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9740067588213746     
 Born           1   1.4165549629032744E-002
 Born           2   7.8442297589168997E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   377.62872656305069     
 Born           1   1.0759831267196462E-002
 Born           2   1.3131528278473040E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   334.09224357047157     
 Born           1   1.4165549629038075E-002
 Born           2   7.8442297589959720E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9733962294732856     
 Born           1   1.3838642858073878E-002
 Born           2   7.5828472576867754E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7822430709614769     
 Born           1   1.3838642858145178E-002
 Born           2   7.5828472566582809E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.9474029882915320     
 Born           1   1.3838642858069470E-002
 Born           2   7.5828472579133452E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9740067588213797     
 Born           1   1.4165549629025441E-002
 Born           2   7.8442297594869217E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5097815725480759     
 Born           1   1.3838642858138806E-002
 Born           2   7.5828472563979586E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.9474029882913793     
 Born           1   1.3838642858145627E-002
 Born           2   7.5828472557586005E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5097714867160903     
 Born           1   1.4165549629031814E-002
 Born           2   7.8442297589888637E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9733962294732874     
 Born           1   1.3838642858072224E-002
 Born           2   7.5828472579221598E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.9474029882915871     
 Born           1   1.3838642858147407E-002
 Born           2   7.5828472561824774E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7822430709614867     
 Born           1   1.3838642858066139E-002
 Born           2   7.5828472576454687E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9740067588213746     
 Born           1   1.4165549629032744E-002
 Born           2   7.8442297589168997E-005
 end RHOVAL
10.11.2023 12:22:34:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:22:34:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.89043481
          p =  0.90735290
          d =  9.99355707
          ns   9.99355707
          -------------------
          TOT 11.78723878
   ==========================
      2   s =  0.70645759
          p =  0.68455692
          d =  9.57099616
          ns   9.57099616
          -------------------
          TOT 10.95683395
   ==========================
      3   s =  0.70645773
          p =  0.68453535
          d =  9.57100278
          ns   9.57100278
          -------------------
          TOT 10.95681927
   ==========================
      4   s =  0.70645773
          p =  0.68453535
          d =  9.57100278
          ns   9.57100278
          -------------------
          TOT 10.95681927
   ==========================
      5   s =  0.70645773
          p =  0.68453535
          d =  9.57100278
          ns   9.57100278
          -------------------
          TOT 10.95681927
   ==========================
      6   s =  0.70645759
          p =  0.68455692
          d =  9.57099616
          ns   9.57099616
          -------------------
          TOT 10.95683395
   ==========================
      7   s =  0.70645773
          p =  0.68453535
          d =  9.57100278
          ns   9.57100278
          -------------------
          TOT 10.95681927
   ==========================
      8   s =  0.70645773
          p =  0.68453535
          d =  9.57100278
          ns   9.57100278
          -------------------
          TOT 10.95681927
   ==========================
      9   s =  0.70645759
          p =  0.68455692
          d =  9.57099616
          ns   9.57099616
          -------------------
          TOT 10.95683395
   ==========================
     10   s =  0.70645773
          p =  0.68453535
          d =  9.57100278
          ns   9.57100278
          -------------------
          TOT 10.95681927
   ==========================
     11   s =  0.70645773
          p =  0.68453535
          d =  9.57100278
          ns   9.57100278
          -------------------
          TOT 10.95681927
   ==========================
     12   s =  0.70645773
          p =  0.68453535
          d =  9.57100278
          ns   9.57100278
          -------------------
          TOT 10.95681927
   ==========================
     13   s =  0.70645759
          p =  0.68455692
          d =  9.57099616
          ns   9.57099616
          -------------------
          TOT 10.95683395

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

10.11.2023 12:22:34:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:22:34:  >>>>>>>>>>>>>>>>>>>>> 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 12:22:34:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:34:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.787239
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.212761

  Atom    2 charge in wigner seitz cell =   28.956834
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.043166

  Atom    3 charge in wigner seitz cell =   28.956819
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.043181

  Atom    4 charge in wigner seitz cell =   28.956819
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.043181

  Atom    5 charge in wigner seitz cell =   28.956819
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.043181

  Atom    6 charge in wigner seitz cell =   28.956834
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.043166

  Atom    7 charge in wigner seitz cell =   28.956819
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.043181

  Atom    8 charge in wigner seitz cell =   28.956819
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.043181

  Atom    9 charge in wigner seitz cell =   28.956834
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.043166

  Atom   10 charge in wigner seitz cell =   28.956819
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.043181

  Atom   11 charge in wigner seitz cell =   28.956819
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.043181

  Atom   12 charge in wigner seitz cell =   28.956819
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.043181

  Atom   13 charge in wigner seitz cell =   28.956834
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.043166

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:22:34:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:34:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:34:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:34:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:22:34:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:34:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:34:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:34:  >>>>>>>>>>>>>>>>>>>>> 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 12:22:35:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:35:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:35:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:35:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:35:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:35:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  6.9247D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  9.1079D-02
      rms-error for atom  2 :v+ + v- =  5.7214D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  8.4996D-02
      rms-error for atom  3 :v+ + v- =  5.7216D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  8.4999D-02
      rms-error for atom  4 :v+ + v- =  5.7216D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  8.4999D-02
      rms-error for atom  5 :v+ + v- =  5.7216D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  8.4999D-02
      rms-error for atom  6 :v+ + v- =  5.7214D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  8.4996D-02
      rms-error for atom  7 :v+ + v- =  5.7216D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  8.4999D-02
      rms-error for atom  8 :v+ + v- =  5.7216D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  8.4999D-02
      rms-error for atom  9 :v+ + v- =  5.7214D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  8.4996D-02
      rms-error for atom 10 :v+ + v- =  5.7216D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  8.4999D-02
      rms-error for atom 11 :v+ + v- =  5.7216D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  8.4999D-02
      rms-error for atom 12 :v+ + v- =  5.7216D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  8.4999D-02
      rms-error for atom 13 :v+ + v- =  5.7214D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  8.4996D-02
      ITERATION   5 average rms-error : v+ + v- =  1.0343D-01
10.11.2023 12:22:35:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:35:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   9.7878536187046008E-017
 cutting pot. ispin           1 iatom           1 ilm           3 rms   3.2293266211925571E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   8.5979380254965724E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   3.1361832558713950E-018
 cutting pot. ispin           1 iatom           1 ilm           6 rms   5.5588619366107291E-017
 cutting pot. ispin           1 iatom           1 ilm           7 rms   3.7469882181278191E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   3.2200653835648906E-018
 cutting pot. ispin           1 iatom           1 ilm           9 rms   2.6500825230585966E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   2.0651170957525082E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   1.4295174713155470E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   3.8103319234968597E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   3.9714818609694522E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   8.2852811143420693E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   7.7112165304341627E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   1.1013218114563490E-016
 cutting pot. ispin           1 iatom           1 ilm          17 rms   2.5930480682147356E-019
 cutting pot. ispin           1 iatom           1 ilm          18 rms   6.6536555909452150E-018
 cutting pot. ispin           1 iatom           1 ilm          19 rms   2.9045194078810809E-018
 cutting pot. ispin           1 iatom           1 ilm          20 rms   2.7879240108313347E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   2.7601764228144991E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   1.9860545465193977E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   3.0356274479900611E-018
 cutting pot. ispin           1 iatom           2 ilm           3 rms   1.9072433876174895E-016
 cutting pot. ispin           1 iatom           2 ilm           6 rms   9.3136812741757410E-017
 cutting pot. ispin           1 iatom           2 ilm           8 rms   3.1094357158302542E-018
 cutting pot. ispin           1 iatom           2 ilm           9 rms   3.3913693674183267E-016
 cutting pot. ispin           1 iatom           2 ilm          11 rms   2.7233665950072133E-018
 cutting pot. ispin           1 iatom           2 ilm          13 rms   2.1217928998092662E-017
 cutting pot. ispin           1 iatom           2 ilm          15 rms   2.7131608698338947E-017
 cutting pot. ispin           1 iatom           2 ilm          17 rms   5.9974311507055817E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   9.4013485071629892E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   3.3819066406871607E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   3.5748006136234158E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   1.4125761463326354E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   8.9048001216072525E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   2.8314586224822047E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms   7.4854075204609002E-017
 cutting pot. ispin           1 iatom           3 ilm           5 rms   8.5353338857779279E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   1.3317109404357301E-017
 cutting pot. ispin           1 iatom           3 ilm          10 rms   3.9029796383597868E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   4.9191549475418657E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   1.7268327197322040E-017
 cutting pot. ispin           1 iatom           3 ilm          15 rms   5.4400513193776049E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   6.2215735796006553E-019
 cutting pot. ispin           1 iatom           3 ilm          18 rms   3.9813491295754070E-018
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.1154748073629498E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   2.4143293662202998E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   1.1951527047355756E-004
 cutting pot. ispin           1 iatom           3 ilm          23 rms   3.0984529391820233E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   3.1656866381101731E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   5.6408726903482933E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   2.1316121455862766E-016
 cutting pot. ispin           1 iatom           4 ilm           8 rms   3.5827775886552416E-018
 cutting pot. ispin           1 iatom           4 ilm          11 rms   5.0644836068835166E-018
 cutting pot. ispin           1 iatom           4 ilm          14 rms   5.0141556244121677E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   5.4400513193738308E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   5.6590705182867062E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   5.4713692053045603E-019
 cutting pot. ispin           1 iatom           4 ilm          18 rms   3.1656866381149095E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   2.3653597850898894E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   1.1951527047623387E-004
 cutting pot. ispin           1 iatom           4 ilm          22 rms   1.3864073191702095E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   3.0984529391816574E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   3.6293843703056142E-018
 cutting pot. ispin           1 iatom           5 ilm           2 rms   1.0576864386699330E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   7.1106601260603135E-017
 cutting pot. ispin           1 iatom           5 ilm           6 rms   2.3602170734614794E-017
 cutting pot. ispin           1 iatom           5 ilm          10 rms   1.3759458935732282E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   3.5957027891481783E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   1.0560567695226000E-017
 cutting pot. ispin           1 iatom           5 ilm          15 rms   5.4400513193775875E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   1.3450672206192645E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   3.6942422140408146E-018
 cutting pot. ispin           1 iatom           5 ilm          19 rms   9.4969950854716683E-018
 cutting pot. ispin           1 iatom           5 ilm          20 rms   3.9914194460879784E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   1.1951527047355665E-004
 cutting pot. ispin           1 iatom           5 ilm          23 rms   3.0984529391819745E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   3.1656866381101672E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   8.4599282539296542E-017
 cutting pot. ispin           1 iatom           6 ilm           6 rms   1.2295119343050008E-016
 cutting pot. ispin           1 iatom           6 ilm           8 rms   4.8629644890516771E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   3.2520078503429193E-016
 cutting pot. ispin           1 iatom           6 ilm          11 rms   3.5575606658983469E-018
 cutting pot. ispin           1 iatom           6 ilm          13 rms   9.8616993266533781E-018
 cutting pot. ispin           1 iatom           6 ilm          15 rms   2.4765621134086997E-017
 cutting pot. ispin           1 iatom           6 ilm          17 rms   5.9996162640270355E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   1.2140469523191164E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   3.3819066406871417E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   6.0106880743280642E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   3.3781098320556258E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   8.5095924220027498E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   5.5998102394653481E-018
 cutting pot. ispin           1 iatom           7 ilm           4 rms   4.2665801375055075E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   2.4068277298220369E-016
 cutting pot. ispin           1 iatom           7 ilm           8 rms   7.8464967167814250E-018
 cutting pot. ispin           1 iatom           7 ilm          11 rms   3.3081709915048268E-018
 cutting pot. ispin           1 iatom           7 ilm          14 rms   4.0274625930102517E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   5.4400513193739294E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   5.4225290843481301E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   4.9909623813690393E-019
 cutting pot. ispin           1 iatom           7 ilm          18 rms   3.1656866381149187E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   2.5781927053275417E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   1.1951527047623410E-004
 cutting pot. ispin           1 iatom           7 ilm          22 rms   1.4599458754752166E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   3.0984529391816352E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   5.0968448385767689E-018
 cutting pot. ispin           1 iatom           8 ilm           4 rms   4.2902035980617579E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   2.0700205397640758E-016
 cutting pot. ispin           1 iatom           8 ilm           8 rms   5.7589051655527273E-017
 cutting pot. ispin           1 iatom           8 ilm          11 rms   5.0387049086401965E-018
 cutting pot. ispin           1 iatom           8 ilm          14 rms   6.1046657368107041E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   5.4400513193739728E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   5.8582325495058137E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   5.4392041155840330E-019
 cutting pot. ispin           1 iatom           8 ilm          18 rms   3.1656866381149116E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   2.2424898107206002E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   1.1951527047623372E-004
 cutting pot. ispin           1 iatom           8 ilm          22 rms   2.4608263767631674E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   3.0984529391816769E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   7.6983443020430495E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   3.2541925861208281E-016
 cutting pot. ispin           1 iatom           9 ilm           6 rms   5.8763934707491953E-017
 cutting pot. ispin           1 iatom           9 ilm           8 rms   2.9221651867584901E-018
 cutting pot. ispin           1 iatom           9 ilm           9 rms   1.0965542856070770E-016
 cutting pot. ispin           1 iatom           9 ilm          11 rms   2.8388480742169025E-018
 cutting pot. ispin           1 iatom           9 ilm          13 rms   4.0724251812237028E-017
 cutting pot. ispin           1 iatom           9 ilm          15 rms   3.0981856326196819E-017
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.0228925756286295E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   8.1968306924368192E-018
 cutting pot. ispin           1 iatom           9 ilm          19 rms   3.3819066406871716E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   4.0432399266405364E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   2.9055560704423411E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   3.3543427591670676E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   2.6093305100602936E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   2.0912991885331926E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   2.4660649289497634E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   3.8618662298713883E-018
 cutting pot. ispin           1 iatom          10 ilm          10 rms   2.3238902442425270E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   3.2270404851735585E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   2.7358026816275721E-017
 cutting pot. ispin           1 iatom          10 ilm          15 rms   5.4400513193776851E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   6.2563649329179395E-019
 cutting pot. ispin           1 iatom          10 ilm          18 rms   2.3848872625918447E-018
 cutting pot. ispin           1 iatom          10 ilm          19 rms   6.1864675203305539E-018
 cutting pot. ispin           1 iatom          10 ilm          20 rms   2.5010405076199063E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   1.1951527047355737E-004
 cutting pot. ispin           1 iatom          10 ilm          23 rms   3.0984529391820688E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   3.1656866381101823E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   4.2802868062248887E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.1943397794529850E-016
 cutting pot. ispin           1 iatom          11 ilm           8 rms   5.6801828369569237E-017
 cutting pot. ispin           1 iatom          11 ilm          11 rms   6.1471020531123877E-018
 cutting pot. ispin           1 iatom          11 ilm          14 rms   4.9255215743490510E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   5.4400513193738156E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   4.7505877736831159E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   6.1595947454368938E-019
 cutting pot. ispin           1 iatom          11 ilm          18 rms   3.1656866381149024E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   1.3180631705691500E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   1.1951527047623368E-004
 cutting pot. ispin           1 iatom          11 ilm          22 rms   2.9046840496237457E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   3.0984529391816221E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   7.6849469391258550E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   1.0468299557797500E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   3.8276755436212236E-018
 cutting pot. ispin           1 iatom          12 ilm           6 rms   3.7930229096144993E-018
 cutting pot. ispin           1 iatom          12 ilm          10 rms   1.2908788575085501E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   3.3057436913123562E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   2.0630988481029930E-017
 cutting pot. ispin           1 iatom          12 ilm          15 rms   5.4400513193776894E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   7.2298654842229830E-019
 cutting pot. ispin           1 iatom          12 ilm          18 rms   3.0840604096245198E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   9.6507007221093942E-018
 cutting pot. ispin           1 iatom          12 ilm          20 rms   2.5937271552999197E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   1.1951527047355738E-004
 cutting pot. ispin           1 iatom          12 ilm          23 rms   3.0984529391822147E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   3.1656866381101818E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   1.1179124969297229E-016
 cutting pot. ispin           1 iatom          13 ilm           6 rms   5.8460464026148989E-017
 cutting pot. ispin           1 iatom          13 ilm           8 rms   9.8330948121959547E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   4.7554934855792445E-017
 cutting pot. ispin           1 iatom          13 ilm          11 rms   3.9209770808247361E-018
 cutting pot. ispin           1 iatom          13 ilm          13 rms   1.3828082977493888E-017
 cutting pot. ispin           1 iatom          13 ilm          15 rms   4.5662735809727478E-017
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.0274517776731298E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   8.5220680437080423E-018
 cutting pot. ispin           1 iatom          13 ilm          19 rms   3.3819066406871716E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   3.9498009018861767E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   3.9057381399311756E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   2.1486398461454372E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.0449328328703267E-017
10.11.2023 12:22:35:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:35:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:35:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:35:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1585.76604494 p =  -473.93955082

       valence  contribution :  s =    -0.40839578 p =    -0.25974786
                                d =    -5.70952500
                                ns      0.00169107
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -2066.08157334
                                   band energy per atom :   -6.3759775712

     coulomb  contribution :   0   1549.49571281  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00022576
     --------------------------------------------------------------------
     tot. coulomb contribution :   1549.49593857

     ex.-cor. contribution :   0   -138.21752680  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00215940
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -138.21536739

     eff. pot. contribution     :  -2936.82929238
     total double counting contribution                 :  -1525.54872121

   Total contribution of atom  1 = -3591.63029454
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.14500907 p =  -430.41424184

       valence  contribution :  s =    -0.27448480 p =    -0.18892106
                                d =    -1.91108783
                                ns      0.00190401
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.93184057
                                   band energy per atom :   -2.3725896692

     coulomb  contribution :   0   1427.52832530  1     -0.00033875
                               2      0.00000532  3      0.00000783
                               4      0.00023694
     --------------------------------------------------------------------
     tot. coulomb contribution :   1427.52823664

     ex.-cor. contribution :   0   -130.33257252  1     -0.00003474
                               2     -0.00000458  3      0.00000040
                               4      0.00252222
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.33008922

     eff. pot. contribution     :  -2703.73766849
     total double counting contribution                 :  -1406.53952107

   Total contribution of atom  2 = -3309.47136164
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.14500159 p =  -430.41422863

       valence  contribution :  s =    -0.27447820 p =    -0.18891235
                                d =    -1.91107868
                                ns      0.00190399
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.93179546
                                   band energy per atom :   -2.3725652378

     coulomb  contribution :   0   1427.52867842  1     -0.00033811
                               2      0.00000522  3      0.00000793
                               4      0.00023695
     --------------------------------------------------------------------
     tot. coulomb contribution :   1427.52859041

     ex.-cor. contribution :   0   -130.33258369  1     -0.00003461
                               2     -0.00000458  3      0.00000037
                               4      0.00252214
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.33010037

     eff. pot. contribution     :  -2703.73802420
     total double counting contribution                 :  -1406.53953416

   Total contribution of atom  3 = -3309.47132962
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.14500159 p =  -430.41422863

       valence  contribution :  s =    -0.27447820 p =    -0.18891235
                                d =    -1.91107868
                                ns      0.00190399
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.93179546
                                   band energy per atom :   -2.3725652378

     coulomb  contribution :   0   1427.52867842  1     -0.00033811
                               2      0.00000522  3      0.00000793
                               4      0.00023695
     --------------------------------------------------------------------
     tot. coulomb contribution :   1427.52859041

     ex.-cor. contribution :   0   -130.33258369  1     -0.00003461
                               2     -0.00000458  3      0.00000037
                               4      0.00252214
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.33010037

     eff. pot. contribution     :  -2703.73802420
     total double counting contribution                 :  -1406.53953416

   Total contribution of atom  4 = -3309.47132962
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.14500159 p =  -430.41422863

       valence  contribution :  s =    -0.27447820 p =    -0.18891235
                                d =    -1.91107868
                                ns      0.00190399
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.93179546
                                   band energy per atom :   -2.3725652378

     coulomb  contribution :   0   1427.52867842  1     -0.00033811
                               2      0.00000522  3      0.00000793
                               4      0.00023695
     --------------------------------------------------------------------
     tot. coulomb contribution :   1427.52859041

     ex.-cor. contribution :   0   -130.33258369  1     -0.00003461
                               2     -0.00000458  3      0.00000037
                               4      0.00252214
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.33010037

     eff. pot. contribution     :  -2703.73802420
     total double counting contribution                 :  -1406.53953416

   Total contribution of atom  5 = -3309.47132962
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.14500907 p =  -430.41424184

       valence  contribution :  s =    -0.27448480 p =    -0.18892106
                                d =    -1.91108783
                                ns      0.00190401
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.93184057
                                   band energy per atom :   -2.3725896692

     coulomb  contribution :   0   1427.52832530  1     -0.00033875
                               2      0.00000532  3      0.00000783
                               4      0.00023694
     --------------------------------------------------------------------
     tot. coulomb contribution :   1427.52823664

     ex.-cor. contribution :   0   -130.33257252  1     -0.00003474
                               2     -0.00000458  3      0.00000040
                               4      0.00252222
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.33008922

     eff. pot. contribution     :  -2703.73766849
     total double counting contribution                 :  -1406.53952107

   Total contribution of atom  6 = -3309.47136164
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.14500159 p =  -430.41422863

       valence  contribution :  s =    -0.27447820 p =    -0.18891235
                                d =    -1.91107868
                                ns      0.00190399
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.93179546
                                   band energy per atom :   -2.3725652378

     coulomb  contribution :   0   1427.52867842  1     -0.00033811
                               2      0.00000522  3      0.00000793
                               4      0.00023695
     --------------------------------------------------------------------
     tot. coulomb contribution :   1427.52859041

     ex.-cor. contribution :   0   -130.33258369  1     -0.00003461
                               2     -0.00000458  3      0.00000037
                               4      0.00252214
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.33010037

     eff. pot. contribution     :  -2703.73802420
     total double counting contribution                 :  -1406.53953416

   Total contribution of atom  7 = -3309.47132962
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.14500159 p =  -430.41422863

       valence  contribution :  s =    -0.27447820 p =    -0.18891235
                                d =    -1.91107868
                                ns      0.00190399
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.93179546
                                   band energy per atom :   -2.3725652378

     coulomb  contribution :   0   1427.52867842  1     -0.00033811
                               2      0.00000522  3      0.00000793
                               4      0.00023695
     --------------------------------------------------------------------
     tot. coulomb contribution :   1427.52859041

     ex.-cor. contribution :   0   -130.33258369  1     -0.00003461
                               2     -0.00000458  3      0.00000037
                               4      0.00252214
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.33010037

     eff. pot. contribution     :  -2703.73802420
     total double counting contribution                 :  -1406.53953416

   Total contribution of atom  8 = -3309.47132962
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.14500907 p =  -430.41424184

       valence  contribution :  s =    -0.27448480 p =    -0.18892106
                                d =    -1.91108783
                                ns      0.00190401
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.93184057
                                   band energy per atom :   -2.3725896692

     coulomb  contribution :   0   1427.52832530  1     -0.00033875
                               2      0.00000532  3      0.00000783
                               4      0.00023694
     --------------------------------------------------------------------
     tot. coulomb contribution :   1427.52823664

     ex.-cor. contribution :   0   -130.33257252  1     -0.00003474
                               2     -0.00000458  3      0.00000040
                               4      0.00252222
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.33008922

     eff. pot. contribution     :  -2703.73766849
     total double counting contribution                 :  -1406.53952107

   Total contribution of atom  9 = -3309.47136164
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.14500159 p =  -430.41422863

       valence  contribution :  s =    -0.27447820 p =    -0.18891235
                                d =    -1.91107868
                                ns      0.00190399
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.93179546
                                   band energy per atom :   -2.3725652378

     coulomb  contribution :   0   1427.52867842  1     -0.00033811
                               2      0.00000522  3      0.00000793
                               4      0.00023695
     --------------------------------------------------------------------
     tot. coulomb contribution :   1427.52859041

     ex.-cor. contribution :   0   -130.33258369  1     -0.00003461
                               2     -0.00000458  3      0.00000037
                               4      0.00252214
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.33010037

     eff. pot. contribution     :  -2703.73802420
     total double counting contribution                 :  -1406.53953416

   Total contribution of atom 10 = -3309.47132962
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.14500159 p =  -430.41422863

       valence  contribution :  s =    -0.27447820 p =    -0.18891235
                                d =    -1.91107868
                                ns      0.00190399
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.93179546
                                   band energy per atom :   -2.3725652378

     coulomb  contribution :   0   1427.52867842  1     -0.00033811
                               2      0.00000522  3      0.00000793
                               4      0.00023695
     --------------------------------------------------------------------
     tot. coulomb contribution :   1427.52859041

     ex.-cor. contribution :   0   -130.33258369  1     -0.00003461
                               2     -0.00000458  3      0.00000037
                               4      0.00252214
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.33010037

     eff. pot. contribution     :  -2703.73802420
     total double counting contribution                 :  -1406.53953416

   Total contribution of atom 11 = -3309.47132962
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.14500159 p =  -430.41422863

       valence  contribution :  s =    -0.27447820 p =    -0.18891235
                                d =    -1.91107868
                                ns      0.00190399
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.93179546
                                   band energy per atom :   -2.3725652378

     coulomb  contribution :   0   1427.52867842  1     -0.00033811
                               2      0.00000522  3      0.00000793
                               4      0.00023695
     --------------------------------------------------------------------
     tot. coulomb contribution :   1427.52859041

     ex.-cor. contribution :   0   -130.33258369  1     -0.00003461
                               2     -0.00000458  3      0.00000037
                               4      0.00252214
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.33010037

     eff. pot. contribution     :  -2703.73802420
     total double counting contribution                 :  -1406.53953416

   Total contribution of atom 12 = -3309.47132962
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.14500907 p =  -430.41424184

       valence  contribution :  s =    -0.27448480 p =    -0.18892106
                                d =    -1.91108783
                                ns      0.00190401
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.93184057
                                   band energy per atom :   -2.3725896692

     coulomb  contribution :   0   1427.52832530  1     -0.00033875
                               2      0.00000532  3      0.00000783
                               4      0.00023694
     --------------------------------------------------------------------
     tot. coulomb contribution :   1427.52823664

     ex.-cor. contribution :   0   -130.33257252  1     -0.00003474
                               2     -0.00000458  3      0.00000040
                               4      0.00252222
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.33008922

     eff. pot. contribution     :  -2703.73766849
     total double counting contribution                 :  -1406.53952107

   Total contribution of atom 13 = -3309.47136164
                                   sum of band energies :  -34.8468581507
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43305.28637808
                                eV  :  -589203.06540294
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:22:35:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:35:  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:35:  >>>>>>>>>>>>>>>>>>>>> end program >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:35:  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
