# serial: JuKKR_v3.1-2171-g4e8e776c_gnu_20231110122409
10.11.2023 12:24:09:  >>>>>>>>>>>>>>>>>>>>> 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 12:24:09:  <<<<<<<<<<<<<<<<<<< end read_config <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:09:  >>>>>>>>>>>>>>>>>>>>> set_gaunt_harmonics >>>>>>>>>>>>>>>>>>>>>
 ------------------------------------------------------
 ------- MODULE: GAUNTHAROMICS           --------------
 ------------------------------------------------------
  min. LMAX VALUE =            2
  max. LMAX VALUE =            4
  creating GAUNTCOEFF in this range
10.11.2023 12:24:09:  <<<<<<<<<<<<<<<<<<< end set_gaunt_harmonics <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:09:  >>>>>>>>>>>>>>>>>>>>> PRECONDITIONING_start >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:09:  >>>>>>>>>>>> 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 12:24:09:  <<<<<<<<<<<< preconditioning end read_atominfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:09:  >>>>>>>>>>>>>>>>>>>>> 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 12:24:09:  <<<<<<<<<<<<<<<<<<< end preconditioning_readtmatinfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:09:  >>>>>>>>>>>>>>>>>>>>> preconditioning_readtmatinfo >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:09:  <<<<<<<<<<<<<<<<<<< end preconditioning_readtmatinfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:09:  >>>>>>>>>>>>>>>>>>>>> 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 12:24:09:  <<<<<<<<<<<<<<<<<< < end preconditioning_readenergy <<<<<<<<<<<<<<<<<<<
 Number of lm-components for the ghost matrix:         117
10.11.2023 12:24:09:  **********************************************************
10.11.2023 12:24:09:  preconditioning dyson steps
10.11.2023 12:24:09:  **********************************************************
 ###################################
 ###  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 12:24:09:  **********************************************************
10.11.2023 12:24:09:   starting intercell preparation..
10.11.2023 12:24:09:  **********************************************************
10.11.2023 12:24:09:  call preconditioning_readcmoms
10.11.2023 12:24:09:  call preconditioning_readintercell
 WARNING : VMTZERO(2) is zero, I will set VMTZERO(2)=VMTZERO(1)
10.11.2023 12:24:09:  substracting bulk cmoms
Gaunt coefs for VINTERS :   965
10.11.2023 12:24:09:  substracting bulk cmoms done
10.11.2023 12:24:09:  **********************************************************
10.11.2023 12:24:09:  done preconditioning
10.11.2023 12:24:09:  **********************************************************
10.11.2023 12:24:09:  <<<<<<<<<<<<<<<<<<< end PRECONDITIONING_start <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:09:  >>>>>>>>>>>>>>>>>>>>> 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 12:24:09:  <<<<<<<<<<<<<<<<<<< end read_atominfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:09:  >>>>>>>>>>>>>>>>>>>>> set_array_params >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:09:  <<<<<<<<<<<<<<<<<<< end set_array_params <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:09:  >>>>>>>>>>>>>>>>>>>>> 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 12:24:09:  <<<<<<<<<<<<<<<<<<< end read_potential <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:09:  >>>>>>>>>>>>>>>>>>>>> gen_gauntshape >>>>>>>>>>>>>>>>>>>>>
 >>> SHAPE : IMAXSH(   165),NGSHD : 52316
10.11.2023 12:24:09:  <<<<<<<<<<<<<<<<<<< end gen_gauntshape <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:09:  ***********************************************************
10.11.2023 12:24:09:  **************  starting selfconsistency ******************
10.11.2023 12:24:09:  ***********************************************************
  Iteration Number            1
10.11.2023 12:24:09:  >>>>>>>>>>>>>>>>>>>>>  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   1191.2748556768747     
 Born           1   2.4436685728623762E-002
 Born           2   3.7127229327203717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   130.98989985644440     
 Born           1   4.6340932101300407E-002
 Born           2   1.5057940261620220E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5211627910859802     
 Born           1   4.2764583069856171E-002
 Born           2   1.3006273017370971E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5202124955249969     
 Born           1   4.2764583070024800E-002
 Born           2   1.3006273014369902E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.039066285945777     
 Born           1   4.2764583069858177E-002
 Born           2   1.3006273016083153E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5212124180142332     
 Born           1   4.6340932101296875E-002
 Born           2   1.5057940263220549E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.038165697534501     
 Born           1   4.2764583070012914E-002
 Born           2   1.3006273015972260E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.039066285942347     
 Born           1   4.2764583070026202E-002
 Born           2   1.3006273016244222E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.038165070254008     
 Born           1   4.6340932101306714E-002
 Born           2   1.5057940262380463E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5211627910862298     
 Born           1   4.2764583069878695E-002
 Born           2   1.3006273014954924E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.039066285944482     
 Born           1   4.2764583070002825E-002
 Born           2   1.3006273017232057E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5202124955239755     
 Born           1   4.2764583069852195E-002
 Born           2   1.3006273017767097E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5212124180143309     
 Born           1   4.6340932101273422E-002
 Born           2   1.5057940262421364E-004
 call CALCTMAT
 call gdyson
 Read Gmat bulk header
 NSPINBULK ==           1
 kgrefsoc ==           0
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1241.9515601915714     
 Born           1   2.4436685728623762E-002
 Born           2   3.7127229327203717E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   130.98989985644440     
 Born           1   4.6340932101300407E-002
 Born           2   1.5057940261620220E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5211627910859802     
 Born           1   4.2764583069856171E-002
 Born           2   1.3006273017370971E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5202124955249969     
 Born           1   4.2764583070024800E-002
 Born           2   1.3006273014369902E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.039066285945777     
 Born           1   4.2764583069858177E-002
 Born           2   1.3006273016083153E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5212124180142332     
 Born           1   4.6340932101296875E-002
 Born           2   1.5057940263220549E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.038165697534501     
 Born           1   4.2764583070012914E-002
 Born           2   1.3006273015972260E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.039066285942347     
 Born           1   4.2764583070026202E-002
 Born           2   1.3006273016244222E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.038165070254008     
 Born           1   4.6340932101306714E-002
 Born           2   1.5057940262380463E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5211627910862298     
 Born           1   4.2764583069878695E-002
 Born           2   1.3006273014954924E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.039066285944482     
 Born           1   4.2764583070002825E-002
 Born           2   1.3006273017232057E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5202124955239755     
 Born           1   4.2764583069852195E-002
 Born           2   1.3006273017767097E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5212124180143309     
 Born           1   4.6340932101273422E-002
 Born           2   1.5057940262421364E-004
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   110.48854201849373     
 Born           1   2.3703013028113191E-002
 Born           2   3.5824322215533987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   123.90657730525275     
 Born           1   4.5921610578900048E-002
 Born           2   1.4900454864193833E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5074564344205896     
 Born           1   4.2381733390912057E-002
 Born           2   1.2870490407469759E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5065085234511546     
 Born           1   4.2381733391079673E-002
 Born           2   1.2870490407496812E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.011663811844969     
 Born           1   4.2381733390931660E-002
 Born           2   1.2870490406718154E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5075058435471860     
 Born           1   4.5921610578895294E-002
 Born           2   1.4900454863872980E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.010765390043206     
 Born           1   4.2381733391079868E-002
 Born           2   1.2870490408459876E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.011663811841546     
 Born           1   4.2381733391074386E-002
 Born           2   1.2870490408044678E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.010764764725343     
 Born           1   4.5921610578897390E-002
 Born           2   1.4900454864149936E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5074564344208374     
 Born           1   4.2381733390916866E-002
 Born           2   1.2870490410788447E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.011663811843688     
 Born           1   4.2381733391075690E-002
 Born           2   1.2870490408795740E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5065085234501403     
 Born           1   4.2381733390896688E-002
 Born           2   1.2870490409873646E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5075058435472899     
 Born           1   4.5921610578905772E-002
 Born           2   1.4900454863195494E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1219.5868901302624     
 Born           1   2.3703013028113191E-002
 Born           2   3.5824322215533987E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   123.90657730525275     
 Born           1   4.5921610578900048E-002
 Born           2   1.4900454864193833E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5074564344205896     
 Born           1   4.2381733390912057E-002
 Born           2   1.2870490407469759E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5065085234511546     
 Born           1   4.2381733391079673E-002
 Born           2   1.2870490407496812E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.011663811844969     
 Born           1   4.2381733390931660E-002
 Born           2   1.2870490406718154E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5075058435471860     
 Born           1   4.5921610578895294E-002
 Born           2   1.4900454863872980E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.010765390043206     
 Born           1   4.2381733391079868E-002
 Born           2   1.2870490408459876E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.011663811841546     
 Born           1   4.2381733391074386E-002
 Born           2   1.2870490408044678E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.010764764725343     
 Born           1   4.5921610578897390E-002
 Born           2   1.4900454864149936E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5074564344208374     
 Born           1   4.2381733390916866E-002
 Born           2   1.2870490410788447E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.011663811843688     
 Born           1   4.2381733391075690E-002
 Born           2   1.2870490408795740E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5065085234501403     
 Born           1   4.2381733390896688E-002
 Born           2   1.2870490409873646E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5075058435472899     
 Born           1   4.5921610578905772E-002
 Born           2   1.4900454863195494E-004
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   84.185671311176080     
 Born           1   2.2369114249518068E-002
 Born           2   3.3462288944487788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   110.58815428305044     
 Born           1   4.5050626969814024E-002
 Born           2   1.4574214943523288E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4799849093237141     
 Born           1   4.1587933722562205E-002
 Born           2   1.2589945922522291E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4790417838032646     
 Born           1   4.1587933722735046E-002
 Born           2   1.2589945921456932E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.956740222134716     
 Born           1   4.1587933722570129E-002
 Born           2   1.2589945921010986E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4800338756750007     
 Born           1   4.5050626969829595E-002
 Born           2   1.4574214942601800E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.955846142707303     
 Born           1   4.1587933722720891E-002
 Born           2   1.2589945920274642E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.956740222131309     
 Born           1   4.1587933722753705E-002
 Born           2   1.2589945920707607E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.955845521133663     
 Born           1   4.5050626969827791E-002
 Born           2   1.4574214942739280E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4799849093239850     
 Born           1   4.1587933722569748E-002
 Born           2   1.2589945921502105E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.956740222133435     
 Born           1   4.1587933722711592E-002
 Born           2   1.2589945922162756E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4790417838022423     
 Born           1   4.1587933722556751E-002
 Born           2   1.2589945923319765E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4800338756751108     
 Born           1   4.5050626969788274E-002
 Born           2   1.4574214944538280E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1179.1908487705600     
 Born           1   2.2369114249518068E-002
 Born           2   3.3462288944487788E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   110.58815428305044     
 Born           1   4.5050626969814024E-002
 Born           2   1.4574214943523288E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4799849093237141     
 Born           1   4.1587933722562205E-002
 Born           2   1.2589945922522291E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4790417838032646     
 Born           1   4.1587933722735046E-002
 Born           2   1.2589945921456932E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.956740222134716     
 Born           1   4.1587933722570129E-002
 Born           2   1.2589945921010986E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4800338756750007     
 Born           1   4.5050626969829595E-002
 Born           2   1.4574214942601800E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.955846142707303     
 Born           1   4.1587933722720891E-002
 Born           2   1.2589945920274642E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.956740222131309     
 Born           1   4.1587933722753705E-002
 Born           2   1.2589945920707607E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.955845521133663     
 Born           1   4.5050626969827791E-002
 Born           2   1.4574214942739280E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4799849093239850     
 Born           1   4.1587933722569748E-002
 Born           2   1.2589945921502105E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.956740222133435     
 Born           1   4.1587933722711592E-002
 Born           2   1.2589945922162756E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4790417838022423     
 Born           1   4.1587933722556751E-002
 Born           2   1.2589945923319765E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4800338756751108     
 Born           1   4.5050626969788274E-002
 Born           2   1.4574214944538280E-004
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   96.763597558735952     
 Born           1   2.1938916574229778E-002
 Born           2   3.2705491810658462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   106.50060370525787     
 Born           1   4.4737160024562420E-002
 Born           2   1.4460292619996386E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4666195953627810     
 Born           1   4.1301696161673590E-002
 Born           2   1.2491852794249670E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4656787439103001     
 Born           1   4.1301696161831915E-002
 Born           2   1.2491852792709664E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.930017502461178     
 Born           1   4.1301696161668427E-002
 Born           2   1.2491852793604960E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4666683522099655     
 Born           1   4.4737160024533047E-002
 Born           2   1.4460292623662304E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.929125487368090     
 Born           1   4.1301696161832983E-002
 Born           2   1.2491852793242825E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.930017502457780     
 Born           1   4.1301696161815740E-002
 Born           2   1.2491852792974765E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.929124867452053     
 Born           1   4.4737160024527475E-002
 Born           2   1.4460292623388559E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4666195953630439     
 Born           1   4.1301696161685254E-002
 Born           2   1.2491852793851738E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.930017502459897     
 Born           1   4.1301696161849102E-002
 Born           2   1.2491852792053575E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4656787439092867     
 Born           1   4.1301696161655299E-002
 Born           2   1.2491852794461452E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4666683522100623     
 Born           1   4.4737160024524054E-002
 Born           2   1.4460292623529506E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1165.6373059942748     
 Born           1   2.1938916574229778E-002
 Born           2   3.2705491810658462E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   106.50060370525787     
 Born           1   4.4737160024562420E-002
 Born           2   1.4460292619996386E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4666195953627810     
 Born           1   4.1301696161673590E-002
 Born           2   1.2491852794249670E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4656787439103001     
 Born           1   4.1301696161831915E-002
 Born           2   1.2491852792709664E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.930017502461178     
 Born           1   4.1301696161668427E-002
 Born           2   1.2491852793604960E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4666683522099655     
 Born           1   4.4737160024533047E-002
 Born           2   1.4460292623662304E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.929125487368090     
 Born           1   4.1301696161832983E-002
 Born           2   1.2491852793242825E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.930017502457780     
 Born           1   4.1301696161815740E-002
 Born           2   1.2491852792974765E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.929124867452053     
 Born           1   4.4737160024527475E-002
 Born           2   1.4460292623388559E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4666195953630439     
 Born           1   4.1301696161685254E-002
 Born           2   1.2491852793851738E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.930017502459897     
 Born           1   4.1301696161849102E-002
 Born           2   1.2491852792053575E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4656787439092867     
 Born           1   4.1301696161655299E-002
 Born           2   1.2491852794461452E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4666683522100623     
 Born           1   4.4737160024524054E-002
 Born           2   1.4460292623529506E-004
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   107.21751444246000     
 Born           1   2.1967052619650044E-002
 Born           2   3.2792646158298451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   108.11403596988244     
 Born           1   4.4784565322344906E-002
 Born           2   1.4493546080205237E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4509545248954714     
 Born           1   4.1341859979483045E-002
 Born           2   1.2519608663583495E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4500161628187627     
 Born           1   4.1341859979627076E-002
 Born           2   1.2519608663871595E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.898691839414527     
 Born           1   4.1341859979475384E-002
 Born           2   1.2519608663552013E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4510030649145680     
 Born           1   4.4784565322349333E-002
 Born           2   1.4493546078056375E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.897802096316555     
 Born           1   4.1341859979624376E-002
 Born           2   1.2519608663676344E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.898691839411132     
 Born           1   4.1341859979638101E-002
 Born           2   1.2519608663569479E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.897801477820696     
 Born           1   4.4784565322350658E-002
 Born           2   1.4493546077695222E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4509545248957307     
 Born           1   4.1341859979494321E-002
 Born           2   1.2519608660466571E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.898691839413264     
 Born           1   4.1341859979616501E-002
 Born           2   1.2519608661402612E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4500161628177564     
 Born           1   4.1341859979470458E-002
 Born           2   1.2519608663552094E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4510030649146728     
 Born           1   4.4784565322356147E-002
 Born           2   1.4493546078138438E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1163.3148518190353     
 Born           1   2.1967052619650044E-002
 Born           2   3.2792646158298451E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   108.11403596988244     
 Born           1   4.4784565322344906E-002
 Born           2   1.4493546080205237E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4509545248954714     
 Born           1   4.1341859979483045E-002
 Born           2   1.2519608663583495E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4500161628187627     
 Born           1   4.1341859979627076E-002
 Born           2   1.2519608663871595E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.898691839414527     
 Born           1   4.1341859979475384E-002
 Born           2   1.2519608663552013E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4510030649145680     
 Born           1   4.4784565322349333E-002
 Born           2   1.4493546078056375E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.897802096316555     
 Born           1   4.1341859979624376E-002
 Born           2   1.2519608663676344E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.898691839411132     
 Born           1   4.1341859979638101E-002
 Born           2   1.2519608663569479E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.897801477820696     
 Born           1   4.4784565322350658E-002
 Born           2   1.4493546077695222E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4509545248957307     
 Born           1   4.1341859979494321E-002
 Born           2   1.2519608660466571E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.898691839413264     
 Born           1   4.1341859979616501E-002
 Born           2   1.2519608661402612E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4500161628177564     
 Born           1   4.1341859979470458E-002
 Born           2   1.2519608663552094E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4510030649146728     
 Born           1   4.4784565322356147E-002
 Born           2   1.4493546078138438E-004
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   109.64028904083281     
 Born           1   2.2018751671178862E-002
 Born           2   3.2951999008958677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   111.09104469302012     
 Born           1   4.4872483084539387E-002
 Born           2   1.4554362968663550E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4231054310814715     
 Born           1   4.1416520846153063E-002
 Born           2   1.2570391223184587E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4221714951461539     
 Born           1   4.1416520846314378E-002
 Born           2   1.2570391222960041E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.843001622531974     
 Born           1   4.1416520846150218E-002
 Born           2   1.2570391222719066E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4231535864714919     
 Born           1   4.4872483084542204E-002
 Born           2   1.4554362970485072E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.842115919965391     
 Born           1   4.1416520846318250E-002
 Born           2   1.2570391222811663E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.843001622528586     
 Born           1   4.1416520846307481E-002
 Born           2   1.2570391222312805E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.842115303993678     
 Born           1   4.4872483084533350E-002
 Born           2   1.4554362970977690E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4231054310817299     
 Born           1   4.1416520846141079E-002
 Born           2   1.2570391223572268E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.843001622530728     
 Born           1   4.1416520846297725E-002
 Born           2   1.2570391222233292E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4221714951451654     
 Born           1   4.1416520846149295E-002
 Born           2   1.2570391222668271E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4231535864715958     
 Born           1   4.4872483084544564E-002
 Born           2   1.4554362966551879E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1159.1861470793140     
 Born           1   2.2018751671178862E-002
 Born           2   3.2951999008958677E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   111.09104469302012     
 Born           1   4.4872483084539387E-002
 Born           2   1.4554362968663550E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4231054310814715     
 Born           1   4.1416520846153063E-002
 Born           2   1.2570391223184587E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4221714951461539     
 Born           1   4.1416520846314378E-002
 Born           2   1.2570391222960041E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.843001622531974     
 Born           1   4.1416520846150218E-002
 Born           2   1.2570391222719066E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4231535864714919     
 Born           1   4.4872483084542204E-002
 Born           2   1.4554362970485072E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.842115919965391     
 Born           1   4.1416520846318250E-002
 Born           2   1.2570391222811663E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.843001622528586     
 Born           1   4.1416520846307481E-002
 Born           2   1.2570391222312805E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.842115303993678     
 Born           1   4.4872483084533350E-002
 Born           2   1.4554362970977690E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4231054310817299     
 Born           1   4.1416520846141079E-002
 Born           2   1.2570391223572268E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.843001622530728     
 Born           1   4.1416520846297725E-002
 Born           2   1.2570391222233292E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4221714951451654     
 Born           1   4.1416520846149295E-002
 Born           2   1.2570391222668271E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4231535864715958     
 Born           1   4.4872483084544564E-002
 Born           2   1.4554362966551879E-004
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   113.74828472828011     
 Born           1   2.2095645982940698E-002
 Born           2   3.3187666276732312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   115.56437717467237     
 Born           1   4.5005462370422196E-002
 Born           2   1.4644472992951234E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3836267867726155     
 Born           1   4.1529828927376430E-002
 Born           2   1.2645678636202107E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3826991265105413     
 Born           1   4.1529828927523729E-002
 Born           2   1.2645678636514878E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.764055654212001     
 Born           1   4.1529828927369859E-002
 Born           2   1.2645678636453298E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3836743987729587     
 Born           1   4.5005462370435942E-002
 Born           2   1.4644472993600709E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.763175682541542     
 Born           1   4.1529828927515604E-002
 Born           2   1.2645678636875334E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.764055654208631     
 Born           1   4.1529828927520267E-002
 Born           2   1.2645678636366296E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.763175070146570     
 Born           1   4.5005462370434644E-002
 Born           2   1.4644472994060508E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3836267867728731     
 Born           1   4.1529828927369554E-002
 Born           2   1.2645678635085764E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.764055654210754     
 Born           1   4.1529828927512440E-002
 Born           2   1.2645678635615797E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3826991265095598     
 Born           1   4.1529828927375417E-002
 Born           2   1.2645678635999537E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3836743987730582     
 Born           1   4.5005462370423660E-002
 Born           2   1.4644472993423648E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1153.3232185715347     
 Born           1   2.2095645982940698E-002
 Born           2   3.3187666276732312E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   115.56437717467237     
 Born           1   4.5005462370422196E-002
 Born           2   1.4644472992951234E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.3836267867726155     
 Born           1   4.1529828927376430E-002
 Born           2   1.2645678636202107E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3826991265105413     
 Born           1   4.1529828927523729E-002
 Born           2   1.2645678636514878E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.764055654212001     
 Born           1   4.1529828927369859E-002
 Born           2   1.2645678636453298E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.3836743987729587     
 Born           1   4.5005462370435942E-002
 Born           2   1.4644472993600709E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.763175682541542     
 Born           1   4.1529828927515604E-002
 Born           2   1.2645678636875334E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.764055654208631     
 Born           1   4.1529828927520267E-002
 Born           2   1.2645678636366296E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.763175070146570     
 Born           1   4.5005462370434644E-002
 Born           2   1.4644472994060508E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.3836267867728731     
 Born           1   4.1529828927369554E-002
 Born           2   1.2645678635085764E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.764055654210754     
 Born           1   4.1529828927512440E-002
 Born           2   1.2645678635615797E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3826991265095598     
 Born           1   4.1529828927375417E-002
 Born           2   1.2645678635999537E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.3836743987730582     
 Born           1   4.5005462370423660E-002
 Born           2   1.4644472993423648E-004
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   119.81056979543536     
 Born           1   2.2199480562181125E-002
 Born           2   3.3504741935682253E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   121.73526961589660     
 Born           1   4.5190092365407344E-002
 Born           2   1.4766395920685579E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3333034605344931     
 Born           1   4.1687792828985291E-002
 Born           2   1.2747623577943833E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3323838018183309     
 Born           1   4.1687792829160054E-002
 Born           2   1.2747623576739330E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.663423465178324     
 Born           1   4.1687792828996532E-002
 Born           2   1.2747623577470953E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3333503830489777     
 Born           1   4.5190092365412486E-002
 Born           2   1.4766395921348468E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.662550803804571     
 Born           1   4.1687792829181065E-002
 Born           2   1.2747623575856717E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.663423465174992     
 Born           1   4.1687792829163663E-002
 Born           2   1.2747623576548064E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.662550195966114     
 Born           1   4.5190092365405665E-002
 Born           2   1.4766395920271096E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3333034605347489     
 Born           1   4.1687792828992973E-002
 Born           2   1.2747623577622489E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.663423465177111     
 Born           1   4.1687792829154122E-002
 Born           2   1.2747623578203713E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3323838018173708     
 Born           1   4.1687792828996366E-002
 Born           2   1.2747623578322965E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3333503830490869     
 Born           1   4.5190092365387277E-002
 Born           2   1.4766395920764902E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1145.8018788626093     
 Born           1   2.2199480562181125E-002
 Born           2   3.3504741935682253E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   121.73526961589660     
 Born           1   4.5190092365407344E-002
 Born           2   1.4766395920685579E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.3333034605344931     
 Born           1   4.1687792828985291E-002
 Born           2   1.2747623577943833E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3323838018183309     
 Born           1   4.1687792829160054E-002
 Born           2   1.2747623576739330E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.663423465178324     
 Born           1   4.1687792828996532E-002
 Born           2   1.2747623577470953E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.3333503830489777     
 Born           1   4.5190092365412486E-002
 Born           2   1.4766395921348468E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.662550803804571     
 Born           1   4.1687792829181065E-002
 Born           2   1.2747623575856717E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.663423465174992     
 Born           1   4.1687792829163663E-002
 Born           2   1.2747623576548064E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.662550195966114     
 Born           1   4.5190092365405665E-002
 Born           2   1.4766395920271096E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.3333034605347489     
 Born           1   4.1687792828992973E-002
 Born           2   1.2747623577622489E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.663423465177111     
 Born           1   4.1687792829154122E-002
 Born           2   1.2747623578203713E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3323838018173708     
 Born           1   4.1687792828996366E-002
 Born           2   1.2747623578322965E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.3333503830490869     
 Born           1   4.5190092365387277E-002
 Born           2   1.4766395920764902E-004
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   128.17566027002377     
 Born           1   2.2331218580153401E-002
 Born           2   3.3908029428253896E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   129.88422442393204     
 Born           1   4.5435059928125639E-002
 Born           2   1.4923493086035379E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2731185587487772     
 Born           1   4.1898326241180096E-002
 Born           2   1.2879095902218563E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2722084723104201     
 Born           1   4.1898326241308632E-002
 Born           2   1.2879095905011395E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.543071004704446     
 Born           1   4.1898326241170014E-002
 Born           2   1.2879095903925840E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2731646613561862     
 Born           1   4.5435059928113933E-002
 Born           2   1.4923493085455038E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.542207093599840     
 Born           1   4.1898326241302346E-002
 Born           2   1.2879095904850911E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.543071004701133     
 Born           1   4.1898326241327458E-002
 Born           2   1.2879095903643498E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.542206491206395     
 Born           1   4.5435059928125195E-002
 Born           2   1.4923493084761293E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2731185587490295     
 Born           1   4.1898326241148018E-002
 Born           2   1.2879095905419586E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.543071004703247     
 Born           1   4.1898326241305302E-002
 Born           2   1.2879095905418973E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2722084723094742     
 Born           1   4.1898326241168474E-002
 Born           2   1.2879095903738986E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2731646613562937     
 Born           1   4.5435059928145519E-002
 Born           2   1.4923493083509467E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1136.6608708610065     
 Born           1   2.2331218580153401E-002
 Born           2   3.3908029428253896E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   129.88422442393204     
 Born           1   4.5435059928125639E-002
 Born           2   1.4923493086035379E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.2731185587487772     
 Born           1   4.1898326241180096E-002
 Born           2   1.2879095902218563E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2722084723104201     
 Born           1   4.1898326241308632E-002
 Born           2   1.2879095905011395E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.543071004704446     
 Born           1   4.1898326241170014E-002
 Born           2   1.2879095903925840E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.2731646613561862     
 Born           1   4.5435059928113933E-002
 Born           2   1.4923493085455038E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.542207093599840     
 Born           1   4.1898326241302346E-002
 Born           2   1.2879095904850911E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.543071004701133     
 Born           1   4.1898326241327458E-002
 Born           2   1.2879095903643498E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.542206491206395     
 Born           1   4.5435059928125195E-002
 Born           2   1.4923493084761293E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.2731185587490295     
 Born           1   4.1898326241148018E-002
 Born           2   1.2879095905419586E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.543071004703247     
 Born           1   4.1898326241305302E-002
 Born           2   1.2879095905418973E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2722084723094742     
 Born           1   4.1898326241168474E-002
 Born           2   1.2879095903738986E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.2731646613562937     
 Born           1   4.5435059928145519E-002
 Born           2   1.4923493083509467E-004
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   139.28316646325149     
 Born           1   2.2489388940976855E-002
 Born           2   3.4399548054707940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   140.38140905190363     
 Born           1   4.5751197732599572E-002
 Born           2   1.5120019199743392E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2784087850750874     
 Born           1   4.2171285272218237E-002
 Born           2   1.3043725407026492E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2033166942005726     
 Born           1   4.2171285272354170E-002
 Born           2   1.3043725409273436E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.563136405594307     
 Born           1   4.2171285272232788E-002
 Born           2   1.3043725406292991E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2847276287724423     
 Born           1   4.5751197732616967E-002
 Born           2   1.5120019198744833E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.404431551150299     
 Born           1   4.2171285272358985E-002
 Born           2   1.3043725407825763E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.563136405588869     
 Born           1   4.2171285272377471E-002
 Born           2   1.3043725409053693E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.404430954984088     
 Born           1   4.5751197732636542E-002
 Born           2   1.5120019198656493E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2784087850753334     
 Born           1   4.2171285272221297E-002
 Born           2   1.3043725408913391E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.563136405596129     
 Born           1   4.2171285272383924E-002
 Born           2   1.3043725406695331E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2033166941996507     
 Born           1   4.2171285272216273E-002
 Born           2   1.3043725408080659E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2847276287727514     
 Born           1   4.5751197732636965E-002
 Born           2   1.5120019200175433E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1125.8348867732573     
 Born           1   2.2489388940976855E-002
 Born           2   3.4399548054707940E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   140.38140905190363     
 Born           1   4.5751197732599572E-002
 Born           2   1.5120019199743392E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.2784087850750874     
 Born           1   4.2171285272218237E-002
 Born           2   1.3043725407026492E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2033166942005726     
 Born           1   4.2171285272354170E-002
 Born           2   1.3043725409273436E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.563136405594307     
 Born           1   4.2171285272232788E-002
 Born           2   1.3043725406292991E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.2847276287724423     
 Born           1   4.5751197732616967E-002
 Born           2   1.5120019198744833E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.404431551150299     
 Born           1   4.2171285272358985E-002
 Born           2   1.3043725407825763E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.563136405588869     
 Born           1   4.2171285272377471E-002
 Born           2   1.3043725409053693E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.404430954984088     
 Born           1   4.5751197732636542E-002
 Born           2   1.5120019198656493E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.2784087850753334     
 Born           1   4.2171285272221297E-002
 Born           2   1.3043725408913391E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.563136405596129     
 Born           1   4.2171285272383924E-002
 Born           2   1.3043725406695331E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2033166941996507     
 Born           1   4.2171285272216273E-002
 Born           2   1.3043725408080659E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.2847276287727514     
 Born           1   4.5751197732636965E-002
 Born           2   1.5120019200175433E-004
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   153.66794729979884     
 Born           1   2.2667140221441985E-002
 Born           2   3.4973873304195017E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   153.69069748886255     
 Born           1   4.6151520175779628E-002
 Born           2   1.5361177927777494E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2975247023549876     
 Born           1   4.2518493011737879E-002
 Born           2   1.3245947337044278E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1269630260324766     
 Born           1   4.2518493011895031E-002
 Born           2   1.3245947336106232E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.601441792840943     
 Born           1   4.2518493011735430E-002
 Born           2   1.3245947337703833E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3039170995168750     
 Born           1   4.6151520175800646E-002
 Born           2   1.5361177925876180E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.251733165938173     
 Born           1   4.2518493011888883E-002
 Born           2   1.3245947336482656E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.601441792835445     
 Born           1   4.2518493011886704E-002
 Born           2   1.3245947336524360E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.251732576664962     
 Born           1   4.6151520175783355E-002
 Born           2   1.5361177927209935E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2975247023552212     
 Born           1   4.2518493011725729E-002
 Born           2   1.3245947336171251E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.601441792842794     
 Born           1   4.2518493011896218E-002
 Born           2   1.3245947335483238E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1269630260315777     
 Born           1   4.2518493011750737E-002
 Born           2   1.3245947336451520E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3039170995171823     
 Born           1   4.6151520175770372E-002
 Born           2   1.5361177928324465E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.0457465002125     
 Born           1   2.2667140221441985E-002
 Born           2   3.4973873304195017E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   153.69069748886255     
 Born           1   4.6151520175779628E-002
 Born           2   1.5361177927777494E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.2975247023549876     
 Born           1   4.2518493011737879E-002
 Born           2   1.3245947337044278E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1269630260324766     
 Born           1   4.2518493011895031E-002
 Born           2   1.3245947336106232E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.601441792840943     
 Born           1   4.2518493011735430E-002
 Born           2   1.3245947337703833E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.3039170995168750     
 Born           1   4.6151520175800646E-002
 Born           2   1.5361177925876180E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.251733165938173     
 Born           1   4.2518493011888883E-002
 Born           2   1.3245947336482656E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.601441792835445     
 Born           1   4.2518493011886704E-002
 Born           2   1.3245947336524360E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.251732576664962     
 Born           1   4.6151520175783355E-002
 Born           2   1.5361177927209935E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.2975247023552212     
 Born           1   4.2518493011725729E-002
 Born           2   1.3245947336171251E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.601441792842794     
 Born           1   4.2518493011896218E-002
 Born           2   1.3245947335483238E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1269630260315777     
 Born           1   4.2518493011750737E-002
 Born           2   1.3245947336451520E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.3039170995171823     
 Born           1   4.6151520175770372E-002
 Born           2   1.5361177928324465E-004
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   171.94018371345973     
 Born           1   2.2847170899537375E-002
 Born           2   3.5609760943537345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   170.35255351071916     
 Born           1   4.6651218402440534E-002
 Born           2   1.5653171071865164E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3237985577028155     
 Born           1   4.2953725058273544E-002
 Born           2   1.3491042033865965E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0444463867404812     
 Born           1   4.2953725058421453E-002
 Born           2   1.3491042036170380E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.654079732288665     
 Born           1   4.2953725058282648E-002
 Born           2   1.3491042033659240E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3302811845883582     
 Born           1   4.6651218402437411E-002
 Born           2   1.5653171072137529E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.086709647541383     
 Born           1   4.2953725058431348E-002
 Born           2   1.3491042035157150E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.654079732283110     
 Born           1   4.2953725058426304E-002
 Born           2   1.3491042036489035E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.086709065707071     
 Born           1   4.6651218402449533E-002
 Born           2   1.5653171071356372E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3237985577030624     
 Born           1   4.2953725058278658E-002
 Born           2   1.3491042034982111E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.654079732290558     
 Born           1   4.2953725058431036E-002
 Born           2   1.3491042031884740E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0444463867396134     
 Born           1   4.2953725058251548E-002
 Born           2   1.3491042034952672E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3302811845886753     
 Born           1   4.6651218402446848E-002
 Born           2   1.5653171071392774E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1097.6317639186943     
 Born           1   2.2847170899537375E-002
 Born           2   3.5609760943537345E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   170.35255351071916     
 Born           1   4.6651218402440534E-002
 Born           2   1.5653171071865164E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.3237985577028155     
 Born           1   4.2953725058273544E-002
 Born           2   1.3491042033865965E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0444463867404812     
 Born           1   4.2953725058421453E-002
 Born           2   1.3491042036170380E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.654079732288665     
 Born           1   4.2953725058282648E-002
 Born           2   1.3491042033659240E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.3302811845883582     
 Born           1   4.6651218402437411E-002
 Born           2   1.5653171072137529E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.086709647541383     
 Born           1   4.2953725058431348E-002
 Born           2   1.3491042035157150E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.654079732283110     
 Born           1   4.2953725058426304E-002
 Born           2   1.3491042036489035E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.086709065707071     
 Born           1   4.6651218402449533E-002
 Born           2   1.5653171071356372E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.3237985577030624     
 Born           1   4.2953725058278658E-002
 Born           2   1.3491042034982111E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.654079732290558     
 Born           1   4.2953725058431036E-002
 Born           2   1.3491042031884740E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0444463867396134     
 Born           1   4.2953725058251548E-002
 Born           2   1.3491042034952672E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.3302811845886753     
 Born           1   4.6651218402446848E-002
 Born           2   1.5653171071392774E-004
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   194.70675037958588     
 Born           1   2.2993542855427644E-002
 Born           2   3.6255994373352076E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   190.91502601219563     
 Born           1   4.7267559219968593E-002
 Born           2   1.6003220641095200E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3589148442528760     
 Born           1   4.3492605622998705E-002
 Born           2   1.3785150864213498E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9570179421141392     
 Born           1   4.3492605623172309E-002
 Born           2   1.3785150867020180E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.724421811241736     
 Born           1   4.3492605623001786E-002
 Born           2   1.3785150864225844E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3655069782014264     
 Born           1   4.7267559219964422E-002
 Born           2   1.6003220642842798E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9118632250971377     
 Born           1   4.3492605623150410E-002
 Born           2   1.3785150867396358E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.724421811236109     
 Born           1   4.3492605623174543E-002
 Born           2   1.3785150866328546E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9118626511339780     
 Born           1   4.7267559219961272E-002
 Born           2   1.6003220643131714E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3589148442531167     
 Born           1   4.3492605622989143E-002
 Born           2   1.3785150867462757E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.724421811243674     
 Born           1   4.3492605623155371E-002
 Born           2   1.3785150866532485E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9570179421133043     
 Born           1   4.3492605622992286E-002
 Born           2   1.3785150862730898E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3655069782017364     
 Born           1   4.7267559219972693E-002
 Born           2   1.6003220638116306E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1078.3005869295685     
 Born           1   2.2993542855427644E-002
 Born           2   3.6255994373352076E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   190.91502601219563     
 Born           1   4.7267559219968593E-002
 Born           2   1.6003220641095200E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.3589148442528760     
 Born           1   4.3492605622998705E-002
 Born           2   1.3785150864213498E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9570179421141392     
 Born           1   4.3492605623172309E-002
 Born           2   1.3785150867020180E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.724421811241736     
 Born           1   4.3492605623001786E-002
 Born           2   1.3785150864225844E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.3655069782014264     
 Born           1   4.7267559219964422E-002
 Born           2   1.6003220642842798E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.9118632250971377     
 Born           1   4.3492605623150410E-002
 Born           2   1.3785150867396358E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.724421811236109     
 Born           1   4.3492605623174543E-002
 Born           2   1.3785150866328546E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.9118626511339780     
 Born           1   4.7267559219961272E-002
 Born           2   1.6003220643131714E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.3589148442531167     
 Born           1   4.3492605622989143E-002
 Born           2   1.3785150867462757E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.724421811243674     
 Born           1   4.3492605623155371E-002
 Born           2   1.3785150866532485E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9570179421133043     
 Born           1   4.3492605622992286E-002
 Born           2   1.3785150862730898E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.3655069782017364     
 Born           1   4.7267559219972693E-002
 Born           2   1.6003220638116306E-004
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   222.37329211325152     
 Born           1   2.3040083759112914E-002
 Born           2   3.6810112456820753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   215.75887124561442     
 Born           1   4.8019588559451112E-002
 Born           2   1.6419525308725884E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4046791668629144     
 Born           1   4.4152323795155365E-002
 Born           2   1.4135235560373537E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8657498793274758     
 Born           1   4.4152323795323502E-002
 Born           2   1.4135235558218666E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.816082138249001     
 Born           1   4.4152323795166884E-002
 Born           2   1.4135235559450832E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4114029841048747     
 Born           1   4.8019588559459848E-002
 Born           2   1.6419525307137265E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7293382437624523     
 Born           1   4.4152323795331204E-002
 Born           2   1.4135235557308779E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.816082138243280     
 Born           1   4.4152323795332807E-002
 Born           2   1.4135235558512723E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7293376780096672     
 Born           1   4.8019588559466239E-002
 Born           2   1.6419525305837190E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4046791668631586     
 Born           1   4.4152323795166107E-002
 Born           2   1.4135235559313580E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.816082138250991     
 Born           1   4.4152323795350647E-002
 Born           2   1.4135235556852219E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8657498793266676     
 Born           1   4.4152323795162596E-002
 Born           2   1.4135235560118765E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4114029841051847     
 Born           1   4.8019588559452667E-002
 Born           2   1.6419525305190930E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1052.8344876250678     
 Born           1   2.3040083759112914E-002
 Born           2   3.6810112456820753E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   215.75887124561442     
 Born           1   4.8019588559451112E-002
 Born           2   1.6419525308725884E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4046791668629144     
 Born           1   4.4152323795155365E-002
 Born           2   1.4135235560373537E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.8657498793274758     
 Born           1   4.4152323795323502E-002
 Born           2   1.4135235558218666E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.816082138249001     
 Born           1   4.4152323795166884E-002
 Born           2   1.4135235559450832E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4114029841048747     
 Born           1   4.8019588559459848E-002
 Born           2   1.6419525307137265E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.7293382437624523     
 Born           1   4.4152323795331204E-002
 Born           2   1.4135235557308779E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.816082138243280     
 Born           1   4.4152323795332807E-002
 Born           2   1.4135235558512723E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.7293376780096672     
 Born           1   4.8019588559466239E-002
 Born           2   1.6419525305837190E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4046791668631586     
 Born           1   4.4152323795166107E-002
 Born           2   1.4135235559313580E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.816082138250991     
 Born           1   4.4152323795350647E-002
 Born           2   1.4135235556852219E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.8657498793266676     
 Born           1   4.4152323795162596E-002
 Born           2   1.4135235560118765E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4114029841051847     
 Born           1   4.8019588559452667E-002
 Born           2   1.6419525305190930E-004
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   254.75300500476638     
 Born           1   2.2878557553088055E-002
 Born           2   3.7093918244690969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   244.75074000800797     
 Born           1   4.8927467468198267E-002
 Born           2   1.6911082704391202E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4629334424972749     
 Born           1   4.4951013764520716E-002
 Born           2   1.4548922464775434E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7713457189888757     
 Born           1   4.4951013764717357E-002
 Born           2   1.4548922462602538E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.932747655167400     
 Born           1   4.4951013764513000E-002
 Born           2   1.4548922465162454E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4698142272657808     
 Born           1   4.8927467468197691E-002
 Born           2   1.6911082704996569E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5405418684012382     
 Born           1   4.4951013764706262E-002
 Born           2   1.4548922463672489E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.932747655161588     
 Born           1   4.4951013764708871E-002
 Born           2   1.4548922462420430E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5405413111469706     
 Born           1   4.8927467468201903E-002
 Born           2   1.6911082704216559E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4629334424975253     
 Born           1   4.4951013764549401E-002
 Born           2   1.4548922461211266E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.932747655169450     
 Born           1   4.4951013764728251E-002
 Born           2   1.4548922463066872E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7713457189880941     
 Born           1   4.4951013764519029E-002
 Born           2   1.4548922464604173E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4698142272660988     
 Born           1   4.8927467468205872E-002
 Born           2   1.6911082702773456E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1017.9203470424992     
 Born           1   2.2878557553088055E-002
 Born           2   3.7093918244690969E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   244.75074000800797     
 Born           1   4.8927467468198267E-002
 Born           2   1.6911082704391202E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4629334424972749     
 Born           1   4.4951013764520716E-002
 Born           2   1.4548922464775434E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7713457189888757     
 Born           1   4.4951013764717357E-002
 Born           2   1.4548922462602538E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.932747655167400     
 Born           1   4.4951013764513000E-002
 Born           2   1.4548922465162454E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4698142272657808     
 Born           1   4.8927467468197691E-002
 Born           2   1.6911082704996569E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.5405418684012382     
 Born           1   4.4951013764706262E-002
 Born           2   1.4548922463672489E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.932747655161588     
 Born           1   4.4951013764708871E-002
 Born           2   1.4548922462420430E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.5405413111469706     
 Born           1   4.8927467468201903E-002
 Born           2   1.6911082704216559E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4629334424975253     
 Born           1   4.4951013764549401E-002
 Born           2   1.4548922461211266E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.932747655169450     
 Born           1   4.4951013764728251E-002
 Born           2   1.4548922463066872E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7713457189880941     
 Born           1   4.4951013764519029E-002
 Born           2   1.4548922464604173E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4698142272660988     
 Born           1   4.8927467468205872E-002
 Born           2   1.6911082702773456E-004
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   290.48613489679281     
 Born           1   2.2358756072616944E-002
 Born           2   3.6844830568590882E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   276.72785896332289     
 Born           1   5.0011153782458205E-002
 Born           2   1.7487260290204604E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5354046097721952     
 Born           1   4.5906539114006759E-002
 Born           2   1.5034131773319527E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7960328766037197     
 Born           1   4.5906539114189404E-002
 Born           2   1.5034131773981413E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.077875370417120     
 Born           1   4.5906539114001582E-002
 Born           2   1.5034131773770964E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5424707775833415     
 Born           1   5.0011153782452418E-002
 Born           2   1.7487260289310343E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5956935826105223     
 Born           1   4.5906539114175908E-002
 Born           2   1.5034131774359789E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.077875370411141     
 Born           1   4.5906539114198494E-002
 Born           2   1.5034131773776155E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5898189671374894     
 Born           1   5.0011153782459399E-002
 Born           2   1.7487260289530265E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5354046097724403     
 Born           1   4.5906539113992798E-002
 Born           2   1.5034131774912838E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.077875370419241     
 Born           1   4.5906539114216674E-002
 Born           2   1.5034131772555392E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7960328765990621     
 Born           1   4.5906539114020331E-002
 Born           2   1.5034131773368928E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5424707775836692     
 Born           1   5.0011153782484732E-002
 Born           2   1.7487260289645576E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   969.57331777927493     
 Born           1   2.2358756072616944E-002
 Born           2   3.6844830568590882E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   276.72785896332289     
 Born           1   5.0011153782458205E-002
 Born           2   1.7487260290204604E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5354046097721952     
 Born           1   4.5906539114006759E-002
 Born           2   1.5034131773319527E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7960328766037197     
 Born           1   4.5906539114189404E-002
 Born           2   1.5034131773981413E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.077875370417120     
 Born           1   4.5906539114001582E-002
 Born           2   1.5034131773770964E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5424707775833415     
 Born           1   5.0011153782452418E-002
 Born           2   1.7487260289310343E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.5956935826105223     
 Born           1   4.5906539114175908E-002
 Born           2   1.5034131774359789E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.077875370411141     
 Born           1   4.5906539114198494E-002
 Born           2   1.5034131773776155E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.5898189671374894     
 Born           1   5.0011153782459399E-002
 Born           2   1.7487260289530265E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5354046097724403     
 Born           1   4.5906539113992798E-002
 Born           2   1.5034131774912838E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.077875370419241     
 Born           1   4.5906539114216674E-002
 Born           2   1.5034131772555392E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7960328765990621     
 Born           1   4.5906539114020331E-002
 Born           2   1.5034131773368928E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5424707775836692     
 Born           1   5.0011153782484732E-002
 Born           2   1.7487260289645576E-004
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   326.59926579512273     
 Born           1   2.1324236603425042E-002
 Born           2   3.5764687784913507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   309.10396228293121     
 Born           1   5.1287973642327365E-002
 Born           2   1.8156922824203077E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6234439181229368     
 Born           1   4.7034269258575706E-002
 Born           2   1.5598328474242267E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8723369856391123     
 Born           1   4.7034269258786489E-002
 Born           2   1.5598328472138679E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.254170584751254     
 Born           1   4.7034269258588321E-002
 Born           2   1.5598328472856172E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6307266864955849     
 Born           1   5.1287973642326908E-002
 Born           2   1.8156922824025948E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7484550837459008     
 Born           1   4.7034269258790874E-002
 Born           2   1.5598328472037087E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.254170584745129     
 Born           1   4.7034269258775976E-002
 Born           2   1.5598328472356322E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7423659179860422     
 Born           1   5.1287973642336865E-002
 Born           2   1.8156922824271216E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6234439181231792     
 Born           1   4.7034269258588973E-002
 Born           2   1.5598328473899727E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.254170584753455     
 Born           1   4.7034269258773950E-002
 Born           2   1.5598328473673273E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8723369856342380     
 Born           1   4.7034269258580501E-002
 Born           2   1.5598328474174649E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6307266864959145     
 Born           1   5.1287973642330127E-002
 Born           2   1.8156922823106794E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   904.86259790343502     
 Born           1   2.1324236603425042E-002
 Born           2   3.5764687784913507E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   309.10396228293121     
 Born           1   5.1287973642327365E-002
 Born           2   1.8156922824203077E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6234439181229368     
 Born           1   4.7034269258575706E-002
 Born           2   1.5598328474242267E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.8723369856391123     
 Born           1   4.7034269258786489E-002
 Born           2   1.5598328472138679E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.254170584751254     
 Born           1   4.7034269258588321E-002
 Born           2   1.5598328472856172E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6307266864955849     
 Born           1   5.1287973642326908E-002
 Born           2   1.8156922824025948E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.7484550837459008     
 Born           1   4.7034269258790874E-002
 Born           2   1.5598328472037087E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.254170584745129     
 Born           1   4.7034269258775976E-002
 Born           2   1.5598328472356322E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.7423659179860422     
 Born           1   5.1287973642336865E-002
 Born           2   1.8156922824271216E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6234439181231792     
 Born           1   4.7034269258588973E-002
 Born           2   1.5598328473899727E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.254170584753455     
 Born           1   4.7034269258773950E-002
 Born           2   1.5598328473673273E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.8723369856342380     
 Born           1   4.7034269258580501E-002
 Born           2   1.5598328474174649E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6307266864959145     
 Born           1   5.1287973642330127E-002
 Born           2   1.8156922823106794E-004
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   358.84194287299295     
 Born           1   1.9697972361753087E-002
 Born           2   3.3659373222989051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   338.17951584424975     
 Born           1   5.2768410651050229E-002
 Born           2   1.8926823277011539E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7275956144775684     
 Born           1   4.8343242614972068E-002
 Born           2   1.6247146036023870E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9626041675232484     
 Born           1   4.8343242615206429E-002
 Born           2   1.6247146034469422E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.462723641454959     
 Born           1   4.8343242614973109E-002
 Born           2   1.6247146035415188E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7351280505078970     
 Born           1   5.2768410651049806E-002
 Born           2   1.8926823274984303E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9291648860556254     
 Born           1   4.8343242615196021E-002
 Born           2   1.6247146036202213E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.462723641448653     
 Born           1   4.8343242615201294E-002
 Born           2   1.6247146034538819E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9228294269610373     
 Born           1   5.2768410651054996E-002
 Born           2   1.8926823274869242E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7275956144778206     
 Born           1   4.8343242614985599E-002
 Born           2   1.6247146034490236E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.462723641457263     
 Born           1   4.8343242615187514E-002
 Born           2   1.6247146035123944E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9626041675181476     
 Born           1   4.8343242614978368E-002
 Born           2   1.6247146034872675E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7351280505082327     
 Born           1   5.2768410651033340E-002
 Born           2   1.8926823276188822E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   824.94082652753309     
 Born           1   1.9697972361753087E-002
 Born           2   3.3659373222989051E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   338.17951584424975     
 Born           1   5.2768410651050229E-002
 Born           2   1.8926823277011539E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7275956144775684     
 Born           1   4.8343242614972068E-002
 Born           2   1.6247146036023870E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9626041675232484     
 Born           1   4.8343242615206429E-002
 Born           2   1.6247146034469422E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.462723641454959     
 Born           1   4.8343242614973109E-002
 Born           2   1.6247146035415188E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7351280505078970     
 Born           1   5.2768410651049806E-002
 Born           2   1.8926823274984303E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.9291648860556254     
 Born           1   4.8343242615196021E-002
 Born           2   1.6247146036202213E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.462723641448653     
 Born           1   4.8343242615201294E-002
 Born           2   1.6247146034538819E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.9228294269610373     
 Born           1   5.2768410651054996E-002
 Born           2   1.8926823274869242E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7275956144778206     
 Born           1   4.8343242614985599E-002
 Born           2   1.6247146034490236E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.462723641457263     
 Born           1   4.8343242615187514E-002
 Born           2   1.6247146035123944E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9626041675181476     
 Born           1   4.8343242614978368E-002
 Born           2   1.6247146034872675E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7351280505082327     
 Born           1   5.2768410651033340E-002
 Born           2   1.8926823276188822E-004
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   383.46592978411979     
 Born           1   1.7571592746744916E-002
 Born           2   3.0604415517221698E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   360.68629654102585     
 Born           1   5.4449249431531642E-002
 Born           2   1.9798858964539982E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8469209871787902     
 Born           1   4.9829943199931108E-002
 Born           2   1.6982045861795240E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0660213280197786     
 Born           1   4.9829943200169834E-002
 Born           2   1.6982045860405731E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.701656984396097     
 Born           1   4.9829943199935889E-002
 Born           2   1.6982045861087651E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8547360253217740     
 Born           1   5.4449249431517126E-002
 Born           2   1.9798858964368887E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.136197133238115     
 Born           1   4.9829943200155227E-002
 Born           2   1.6982045862170018E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.701656984389601     
 Born           1   4.9829943200162527E-002
 Born           2   1.6982045861536237E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.129583371196757     
 Born           1   5.4449249431518056E-002
 Born           2   1.9798858965182191E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8469209871790460     
 Born           1   4.9829943199934883E-002
 Born           2   1.6982045863081017E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.701656984398497     
 Born           1   4.9829943200152320E-002
 Born           2   1.6982045862139140E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0660213280144104     
 Born           1   4.9829943199922809E-002
 Born           2   1.6982045861931933E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8547360253221159     
 Born           1   5.4449249431535854E-002
 Born           2   1.9798858963113473E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   737.09957428313635     
 Born           1   1.7571592746744916E-002
 Born           2   3.0604415517221698E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   360.68629654102585     
 Born           1   5.4449249431531642E-002
 Born           2   1.9798858964539982E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8469209871787902     
 Born           1   4.9829943199931108E-002
 Born           2   1.6982045861795240E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0660213280197786     
 Born           1   4.9829943200169834E-002
 Born           2   1.6982045860405731E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.701656984396097     
 Born           1   4.9829943199935889E-002
 Born           2   1.6982045861087651E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8547360253217740     
 Born           1   5.4449249431517126E-002
 Born           2   1.9798858964368887E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.136197133238115     
 Born           1   4.9829943200155227E-002
 Born           2   1.6982045862170018E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.701656984389601     
 Born           1   4.9829943200162527E-002
 Born           2   1.6982045861536237E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.129583371196757     
 Born           1   5.4449249431518056E-002
 Born           2   1.9798858965182191E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8469209871790460     
 Born           1   4.9829943199934883E-002
 Born           2   1.6982045863081017E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.701656984398497     
 Born           1   4.9829943200152320E-002
 Born           2   1.6982045862139140E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0660213280144104     
 Born           1   4.9829943199922809E-002
 Born           2   1.6982045861931933E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8547360253221159     
 Born           1   5.4449249431535854E-002
 Born           2   1.9798858963113473E-004
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   399.14904874210418     
 Born           1   1.5198548548598064E-002
 Born           2   2.6965261677554401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   375.47224457007093     
 Born           1   5.6303285613272379E-002
 Born           2   2.0765777120349441E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9780213793702552     
 Born           1   5.1468994838242819E-002
 Born           2   1.7796662547794659E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1796439143763191     
 Born           1   5.1468994838473850E-002
 Born           2   1.7796662548249023E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.964169617369848     
 Born           1   5.1468994838244034E-002
 Born           2   1.7796662548434788E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9861482717854537     
 Born           1   5.6303285613281469E-002
 Born           2   2.0765777120412813E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.363661004747355     
 Born           1   5.1468994838493418E-002
 Born           2   1.7796662548035056E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.964169617363151     
 Born           1   5.1468994838479984E-002
 Born           2   1.7796662546677597E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.356739757216140     
 Born           1   5.6303285613281941E-002
 Born           2   2.0765777120142150E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9780213793705199     
 Born           1   5.1468994838248905E-002
 Born           2   1.7796662546826669E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.964169617372379     
 Born           1   5.1468994838491253E-002
 Born           2   1.7796662547405197E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1796439143706694     
 Born           1   5.1468994838251562E-002
 Born           2   1.7796662547816785E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9861482717857974     
 Born           1   5.6303285613278464E-002
 Born           2   2.0765777120870267E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   652.93783084338145     
 Born           1   1.5198548548598064E-002
 Born           2   2.6965261677554401E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   375.47224457007093     
 Born           1   5.6303285613272379E-002
 Born           2   2.0765777120349441E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.9780213793702552     
 Born           1   5.1468994838242819E-002
 Born           2   1.7796662547794659E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1796439143763191     
 Born           1   5.1468994838473850E-002
 Born           2   1.7796662548249023E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.964169617369848     
 Born           1   5.1468994838244034E-002
 Born           2   1.7796662548434788E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.9861482717854537     
 Born           1   5.6303285613281469E-002
 Born           2   2.0765777120412813E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.363661004747355     
 Born           1   5.1468994838493418E-002
 Born           2   1.7796662548035056E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.964169617363151     
 Born           1   5.1468994838479984E-002
 Born           2   1.7796662546677597E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.356739757216140     
 Born           1   5.6303285613281941E-002
 Born           2   2.0765777120142150E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.9780213793705199     
 Born           1   5.1468994838248905E-002
 Born           2   1.7796662546826669E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.964169617372379     
 Born           1   5.1468994838491253E-002
 Born           2   1.7796662547405197E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1796439143706694     
 Born           1   5.1468994838251562E-002
 Born           2   1.7796662547816785E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.9861482717857974     
 Born           1   5.6303285613278464E-002
 Born           2   2.0765777120870267E-004
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   407.23372032329985     
 Born           1   1.2873378145376728E-002
 Born           2   2.3215675905321594E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   383.65312305692402     
 Born           1   5.8265722849621733E-002
 Born           2   2.1805213730960763E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1138072693485146     
 Born           1   5.3200913692735566E-002
 Born           2   1.8671743658143505E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2973292910424679     
 Born           1   5.3200913692974527E-002
 Born           2   1.8671743658952393E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.236073156279485     
 Born           1   5.3200913692727621E-002
 Born           2   1.8671743657759613E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1222659277014611     
 Born           1   5.8265722849630178E-002
 Born           2   2.1805213730467397E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.599266137002628     
 Born           1   5.3200913692978656E-002
 Born           2   1.8671743659287343E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.236073156272580     
 Born           1   5.3200913692969642E-002
 Born           2   1.8671743659163416E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.592016081481361     
 Born           1   5.8265722849633286E-002
 Born           2   2.1805213730944717E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1138072693487846     
 Born           1   5.3200913692756709E-002
 Born           2   1.8671743656519633E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.236073156282151     
 Born           1   5.3200913692989918E-002
 Born           2   1.8671743659054720E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2973292910365162     
 Born           1   5.3200913692738633E-002
 Born           2   1.8671743657616325E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1222659277018012     
 Born           1   5.8265722849610513E-002
 Born           2   2.1805213730476602E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   580.47086709940675     
 Born           1   1.2873378145376728E-002
 Born           2   2.3215675905321594E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   383.65312305692402     
 Born           1   5.8265722849621733E-002
 Born           2   2.1805213730960763E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.1138072693485146     
 Born           1   5.3200913692735566E-002
 Born           2   1.8671743658143505E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2973292910424679     
 Born           1   5.3200913692974527E-002
 Born           2   1.8671743658952393E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.236073156279485     
 Born           1   5.3200913692727621E-002
 Born           2   1.8671743657759613E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.1222659277014611     
 Born           1   5.8265722849630178E-002
 Born           2   2.1805213730467397E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.599266137002628     
 Born           1   5.3200913692978656E-002
 Born           2   1.8671743659287343E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.236073156272580     
 Born           1   5.3200913692969642E-002
 Born           2   1.8671743659163416E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.592016081481361     
 Born           1   5.8265722849633286E-002
 Born           2   2.1805213730944717E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.1138072693487846     
 Born           1   5.3200913692756709E-002
 Born           2   1.8671743656519633E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.236073156282151     
 Born           1   5.3200913692989918E-002
 Born           2   1.8671743659054720E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2973292910365162     
 Born           1   5.3200913692738633E-002
 Born           2   1.8671743657616325E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.1222659277018012     
 Born           1   5.8265722849610513E-002
 Born           2   2.1805213730476602E-004
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   410.22493972820735     
 Born           1   1.0810182928202209E-002
 Born           2   1.9728712142423006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   387.24732896906602     
 Born           1   6.0220063684127280E-002
 Born           2   2.2872983043217008E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2423345962973666     
 Born           1   5.4919505216206581E-002
 Born           2   1.9569475894399408E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4087283243356126     
 Born           1   5.4919505216495142E-002
 Born           2   1.9569475894573628E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.493462224243864     
 Born           1   5.4919505216220285E-002
 Born           2   1.9569475894105280E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2511276771570934     
 Born           1   6.0220063684111626E-002
 Born           2   2.2872983044785133E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.822304305599186     
 Born           1   5.4919505216492678E-002
 Born           2   1.9569475894564380E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.493462224236790     
 Born           1   5.4919505216488890E-002
 Born           2   1.9569475894158474E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.814719151982448     
 Born           1   6.0220063684104340E-002
 Born           2   2.2872983044338433E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2423345962976349     
 Born           1   5.4919505216219119E-002
 Born           2   1.9569475894812367E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.493462224246647     
 Born           1   5.4919505216498014E-002
 Born           2   1.9569475894351654E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4087283243293811     
 Born           1   5.4919505216207899E-002
 Born           2   1.9569475894452360E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2511276771574495     
 Born           1   6.0220063684120820E-002
 Born           2   2.2872983042708468E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   526.35818412512333     
 Born           1   1.0810182928202209E-002
 Born           2   1.9728712142423006E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   387.24732896906602     
 Born           1   6.0220063684127280E-002
 Born           2   2.2872983043217008E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.2423345962973666     
 Born           1   5.4919505216206581E-002
 Born           2   1.9569475894399408E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4087283243356126     
 Born           1   5.4919505216495142E-002
 Born           2   1.9569475894573628E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.493462224243864     
 Born           1   5.4919505216220285E-002
 Born           2   1.9569475894105280E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.2511276771570934     
 Born           1   6.0220063684111626E-002
 Born           2   2.2872983044785133E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.822304305599186     
 Born           1   5.4919505216492678E-002
 Born           2   1.9569475894564380E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.493462224236790     
 Born           1   5.4919505216488890E-002
 Born           2   1.9569475894158474E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.814719151982448     
 Born           1   6.0220063684104340E-002
 Born           2   2.2872983044338433E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.2423345962976349     
 Born           1   5.4919505216219119E-002
 Born           2   1.9569475894812367E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.493462224246647     
 Born           1   5.4919505216498014E-002
 Born           2   1.9569475894351654E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4087283243293811     
 Born           1   5.4919505216207899E-002
 Born           2   1.9569475894452360E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.2511276771574495     
 Born           1   6.0220063684120820E-002
 Born           2   2.2872983042708468E-004
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   410.20452805939652     
 Born           1   9.1068019609860801E-003
 Born           2   1.6699015630408233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   387.80025089833418     
 Born           1   6.1991436615893514E-002
 Born           2   2.3898682838800089E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3465155832518896     
 Born           1   5.6466135043742476E-002
 Born           2   2.0429817097643277E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4990346331147251     
 Born           1   5.6466135044027026E-002
 Born           2   2.0429817098661953E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.702134869104649     
 Born           1   5.6466135043746903E-002
 Born           2   2.0429817098750749E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3556193450012595     
 Born           1   6.1991436615899398E-002
 Born           2   2.3898682838692980E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.003146980104253     
 Born           1   5.6466135044022474E-002
 Born           2   2.0429817098559846E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.702134869097483     
 Born           1   5.6466135044024215E-002
 Born           2   2.0429817098029595E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.995243951473922     
 Born           1   6.1991436615894700E-002
 Born           2   2.3898682839008361E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3465155832521694     
 Born           1   5.6466135043761148E-002
 Born           2   2.0429817098104614E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.702134869107571     
 Born           1   5.6466135044041486E-002
 Born           2   2.0429817098150158E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4990346331082618     
 Born           1   5.6466135043749782E-002
 Born           2   2.0429817098309243E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3556193450016210     
 Born           1   6.1991436615890252E-002
 Born           2   2.3898682839441768E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   487.47332387745138     
 Born           1   9.1068019609860801E-003
 Born           2   1.6699015630408233E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   387.80025089833418     
 Born           1   6.1991436615893514E-002
 Born           2   2.3898682838800089E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.3465155832518896     
 Born           1   5.6466135043742476E-002
 Born           2   2.0429817097643277E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4990346331147251     
 Born           1   5.6466135044027026E-002
 Born           2   2.0429817098661953E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.702134869104649     
 Born           1   5.6466135043746903E-002
 Born           2   2.0429817098750749E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.3556193450012595     
 Born           1   6.1991436615899398E-002
 Born           2   2.3898682838692980E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.003146980104253     
 Born           1   5.6466135044022474E-002
 Born           2   2.0429817098559846E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.702134869097483     
 Born           1   5.6466135044024215E-002
 Born           2   2.0429817098029595E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.995243951473922     
 Born           1   6.1991436615894700E-002
 Born           2   2.3898682839008361E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.3465155832521694     
 Born           1   5.6466135043761148E-002
 Born           2   2.0429817098104614E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.702134869107571     
 Born           1   5.6466135044041486E-002
 Born           2   2.0429817098150158E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4990346331082618     
 Born           1   5.6466135043749782E-002
 Born           2   2.0429817098309243E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.3556193450016210     
 Born           1   6.1991436615890252E-002
 Born           2   2.3898682839441768E-004
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   408.15797547192466     
 Born           1   7.7731533587044000E-003
 Born           2   1.4177729107191275E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   385.89913377861626     
 Born           1   6.3360975663571489E-002
 Born           2   2.4789351907786777E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4059832495528468     
 Born           1   5.7643178226110703E-002
 Born           2   2.1173714013363328E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5505999363946801     
 Born           1   5.7643178226420254E-002
 Born           2   2.1173714011341873E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.821323469678500     
 Born           1   5.7643178226115442E-002
 Born           2   2.1173714012660838E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4153402905636616     
 Born           1   6.3360975663558181E-002
 Born           2   2.4789351909326599E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.106476899627127     
 Born           1   5.7643178226426596E-002
 Born           2   2.1173714012238414E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.821323469671334     
 Born           1   5.7643178226428213E-002
 Born           2   2.1173714011324461E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.098303806855389     
 Born           1   6.3360975663553712E-002
 Born           2   2.4789351908970189E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4059832495531257     
 Born           1   5.7643178226108580E-002
 Born           2   2.1173714011905504E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.821323469681520     
 Born           1   5.7643178226428504E-002
 Born           2   2.1173714011949344E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5505999363880676     
 Born           1   5.7643178226120348E-002
 Born           2   2.1173714011299663E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4153402905640293     
 Born           1   6.3360975663570573E-002
 Born           2   2.4789351908559488E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   462.07675786028886     
 Born           1   7.7731533587044000E-003
 Born           2   1.4177729107191275E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   385.89913377861626     
 Born           1   6.3360975663571489E-002
 Born           2   2.4789351907786777E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.4059832495528468     
 Born           1   5.7643178226110703E-002
 Born           2   2.1173714013363328E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5505999363946801     
 Born           1   5.7643178226420254E-002
 Born           2   2.1173714011341873E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.821323469678500     
 Born           1   5.7643178226115442E-002
 Born           2   2.1173714012660838E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.4153402905636616     
 Born           1   6.3360975663558181E-002
 Born           2   2.4789351909326599E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.106476899627127     
 Born           1   5.7643178226426596E-002
 Born           2   2.1173714012238414E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.821323469671334     
 Born           1   5.7643178226428213E-002
 Born           2   2.1173714011324461E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.098303806855389     
 Born           1   6.3360975663553712E-002
 Born           2   2.4789351908970189E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.4059832495531257     
 Born           1   5.7643178226108580E-002
 Born           2   2.1173714011905504E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.821323469681520     
 Born           1   5.7643178226428504E-002
 Born           2   2.1173714011949344E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5505999363880676     
 Born           1   5.7643178226120348E-002
 Born           2   2.1173714011299663E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.4153402905640293     
 Born           1   6.3360975663570573E-002
 Born           2   2.4789351908559488E-004
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   404.08805001040844     
 Born           1   6.7717019553721050E-003
 Born           2   1.2136280962910749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   381.44631031679177     
 Born           1   6.4113474826067329E-002
 Born           2   2.5447087736128271E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4020939859846591     
 Born           1   5.8257548717591860E-002
 Born           2   2.1718198740165910E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5472685535284567     
 Born           1   5.8257548717894111E-002
 Born           2   2.1718198739998899E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.813706849770265     
 Born           1   5.8257548717586614E-002
 Born           2   2.1718198740037077E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4116129464776384     
 Born           1   6.4113474826060168E-002
 Born           2   2.5447087737063894E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.099961072091657     
 Born           1   5.8257548717897546E-002
 Born           2   2.1718198739027471E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.813706849763205     
 Born           1   5.8257548717888678E-002
 Born           2   2.1718198740128375E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.091597390650193     
 Born           1   6.4113474826065095E-002
 Born           2   2.5447087736400921E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4020939859849282     
 Born           1   5.8257548717588641E-002
 Born           2   2.1718198740346836E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.813706849773345     
 Born           1   5.8257548717894937E-002
 Born           2   2.1718198739182975E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5472685535217954     
 Born           1   5.8257548717588675E-002
 Born           2   2.1718198739766175E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4116129464779981     
 Born           1   6.4113474826061445E-002
 Born           2   2.5447087737052239E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   444.80147636127390     
 Born           1   6.7717019553721050E-003
 Born           2   1.2136280962910749E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   381.44631031679177     
 Born           1   6.4113474826067329E-002
 Born           2   2.5447087736128271E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.4020939859846591     
 Born           1   5.8257548717591860E-002
 Born           2   2.1718198740165910E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5472685535284567     
 Born           1   5.8257548717894111E-002
 Born           2   2.1718198739998899E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.813706849770265     
 Born           1   5.8257548717586614E-002
 Born           2   2.1718198740037077E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.4116129464776384     
 Born           1   6.4113474826060168E-002
 Born           2   2.5447087737063894E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.099961072091657     
 Born           1   5.8257548717897546E-002
 Born           2   2.1718198739027471E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.813706849763205     
 Born           1   5.8257548717888678E-002
 Born           2   2.1718198740128375E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.091597390650193     
 Born           1   6.4113474826065095E-002
 Born           2   2.5447087736400921E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.4020939859849282     
 Born           1   5.8257548717588641E-002
 Born           2   2.1718198740346836E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.813706849773345     
 Born           1   5.8257548717894937E-002
 Born           2   2.1718198739182975E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5472685535217954     
 Born           1   5.8257548717588675E-002
 Born           2   2.1718198739766175E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.4116129464779981     
 Born           1   6.4113474826061445E-002
 Born           2   2.5447087737052239E-004
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   397.52115840412802     
 Born           1   6.0460142604181148E-003
 Born           2   1.0514116386954566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   374.25029050479367     
 Born           1   6.4112073573800138E-002
 Born           2   2.5799642824145486E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3251266333406129     
 Born           1   5.8188354747777740E-002
 Born           2   2.2002456544133197E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4806153760238185     
 Born           1   5.8188354748106103E-002
 Born           2   2.2002456545411642E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.659819752124914     
 Born           1   5.8188354747780585E-002
 Born           2   2.2002456544050278E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3346932140917698     
 Born           1   6.4112073573804565E-002
 Born           2   2.5799642822685234E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.966733542512770     
 Born           1   5.8188354748104652E-002
 Born           2   2.2002456545698235E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.659819752118104     
 Born           1   5.8188354748113534E-002
 Born           2   2.2002456545041051E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.958281356049790     
 Born           1   6.4112073573801942E-002
 Born           2   2.5799642822944217E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3251266333408811     
 Born           1   5.8188354747786421E-002
 Born           2   2.2002456544063632E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.659819752128021     
 Born           1   5.8188354748101363E-002
 Born           2   2.2002456545371649E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4806153760172327     
 Born           1   5.8188354747776443E-002
 Born           2   2.2002456544828632E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3346932140921295     
 Born           1   6.4112073573806216E-002
 Born           2   2.5799642822746626E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   433.18656902075651     
 Born           1   6.0460142604181148E-003
 Born           2   1.0514116386954566E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   374.25029050479367     
 Born           1   6.4112073573800138E-002
 Born           2   2.5799642824145486E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.3251266333406129     
 Born           1   5.8188354747777740E-002
 Born           2   2.2002456544133197E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4806153760238185     
 Born           1   5.8188354748106103E-002
 Born           2   2.2002456545411642E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.659819752124914     
 Born           1   5.8188354747780585E-002
 Born           2   2.2002456544050278E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.3346932140917698     
 Born           1   6.4112073573804565E-002
 Born           2   2.5799642822685234E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.966733542512770     
 Born           1   5.8188354748104652E-002
 Born           2   2.2002456545698235E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.659819752118104     
 Born           1   5.8188354748113534E-002
 Born           2   2.2002456545041051E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.958281356049790     
 Born           1   6.4112073573801942E-002
 Born           2   2.5799642822944217E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.3251266333408811     
 Born           1   5.8188354747786421E-002
 Born           2   2.2002456544063632E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.659819752128021     
 Born           1   5.8188354748101363E-002
 Born           2   2.2002456545371649E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4806153760172327     
 Born           1   5.8188354747776443E-002
 Born           2   2.2002456544828632E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.3346932140921295     
 Born           1   6.4112073573806216E-002
 Born           2   2.5799642822746626E-004
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   388.11650423524492     
 Born           1   5.5365796684184775E-003
 Born           2   9.2445389006095006E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   364.53963341148778     
 Born           1   6.3363601948904419E-002
 Born           2   2.5830171787308737E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1799399359740823     
 Born           1   5.7445528495880013E-002
 Born           2   2.2013035466962513E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3548483590020037     
 Born           1   5.7445528496202915E-002
 Born           2   2.2013035467317385E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.369378057597149     
 Born           1   5.7445528495883781E-002
 Born           2   2.2013035466738899E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1894382292091663     
 Born           1   6.3363601948911677E-002
 Born           2   2.5830171786889601E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.715206876407754     
 Born           1   5.7445528496194706E-002
 Born           2   2.2013035468049065E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.369378057590703     
 Born           1   5.7445528496204872E-002
 Born           2   2.2013035467648818E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.706772211714281     
 Born           1   6.3363601948918422E-002
 Born           2   2.5830171786527960E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1799399359743497     
 Born           1   5.7445528495868196E-002
 Born           2   2.2013035466978602E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.369378057600246     
 Born           1   5.7445528496193068E-002
 Born           2   2.2013035467049035E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3548483589955946     
 Born           1   5.7445528495877869E-002
 Born           2   2.2013035467568690E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1894382292095207     
 Born           1   6.3363601948916645E-002
 Born           2   2.5830171786824299E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   425.16181117973082     
 Born           1   5.5365796684184775E-003
 Born           2   9.2445389006095006E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   364.53963341148778     
 Born           1   6.3363601948904419E-002
 Born           2   2.5830171787308737E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.1799399359740823     
 Born           1   5.7445528495880013E-002
 Born           2   2.2013035466962513E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3548483590020037     
 Born           1   5.7445528496202915E-002
 Born           2   2.2013035467317385E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.369378057597149     
 Born           1   5.7445528495883781E-002
 Born           2   2.2013035466738899E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.1894382292091663     
 Born           1   6.3363601948911677E-002
 Born           2   2.5830171786889601E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.715206876407754     
 Born           1   5.7445528496194706E-002
 Born           2   2.2013035468049065E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.369378057590703     
 Born           1   5.7445528496204872E-002
 Born           2   2.2013035467648818E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.706772211714281     
 Born           1   6.3363601948918422E-002
 Born           2   2.5830171786527960E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.1799399359743497     
 Born           1   5.7445528495868196E-002
 Born           2   2.2013035466978602E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.369378057600246     
 Born           1   5.7445528496193068E-002
 Born           2   2.2013035467049035E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3548483589955946     
 Born           1   5.7445528495877869E-002
 Born           2   2.2013035467568690E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.1894382292095207     
 Born           1   6.3363601948916645E-002
 Born           2   2.5830171786824299E-004
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   376.11852950569477     
 Born           1   5.1889715493371709E-003
 Born           2   8.2659165058138665E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   353.13185576221650     
 Born           1   6.2029187400030987E-002
 Born           2   2.5586532968218620E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9859260712389792     
 Born           1   5.6178493230571086E-002
 Born           2   2.1791546822644143E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1867688065520685     
 Born           1   5.6178493230887590E-002
 Born           2   2.1791546822819225E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.981188140454796     
 Born           1   5.6178493230569837E-002
 Born           2   2.1791546822789529E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9952621881117700     
 Born           1   6.2029187400021779E-002
 Born           2   2.5586532968650062E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.378994592605933     
 Born           1   5.6178493230888187E-002
 Born           2   2.1791546822988209E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.981188140448715     
 Born           1   5.6178493230885140E-002
 Born           2   2.1791546822866307E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.370666069224306     
 Born           1   6.2029187400019427E-002
 Born           2   2.5586532968882553E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9859260712392333     
 Born           1   5.6178493230578178E-002
 Born           2   2.1791546822268074E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.981188140457855     
 Born           1   5.6178493230890518E-002
 Born           2   2.1791546821702250E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1867688065458806     
 Born           1   5.6178493230580488E-002
 Born           2   2.1791546822318560E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9952621881121102     
 Born           1   6.2029187400017366E-002
 Born           2   2.5586532968264498E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   419.42762628368001     
 Born           1   5.1889715493371709E-003
 Born           2   8.2659165058138665E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   353.13185576221650     
 Born           1   6.2029187400030987E-002
 Born           2   2.5586532968218620E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.9859260712389792     
 Born           1   5.6178493230571086E-002
 Born           2   2.1791546822644143E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1867688065520685     
 Born           1   5.6178493230887590E-002
 Born           2   2.1791546822819225E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.981188140454796     
 Born           1   5.6178493230569837E-002
 Born           2   2.1791546822789529E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.9952621881117700     
 Born           1   6.2029187400021779E-002
 Born           2   2.5586532968650062E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.378994592605933     
 Born           1   5.6178493230888187E-002
 Born           2   2.1791546822988209E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.981188140448715     
 Born           1   5.6178493230885140E-002
 Born           2   2.1791546822866307E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.370666069224306     
 Born           1   6.2029187400019427E-002
 Born           2   2.5586532968882553E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.9859260712392333     
 Born           1   5.6178493230578178E-002
 Born           2   2.1791546822268074E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.981188140457855     
 Born           1   5.6178493230890518E-002
 Born           2   2.1791546821702250E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1867688065458806     
 Born           1   5.6178493230580488E-002
 Born           2   2.1791546822318560E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.9952621881121102     
 Born           1   6.2029187400017366E-002
 Born           2   2.5586532968264498E-004
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   362.44275498135619     
 Born           1   4.9577969788153460E-003
 Born           2   7.5254230002327557E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   341.23541908602357     
 Born           1   6.0370384081804132E-002
 Born           2   2.5163372753013859E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7709220394862077     
 Born           1   5.4626571833802304E-002
 Born           2   2.1419212197038397E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0004960761153407     
 Born           1   5.4626571834138563E-002
 Born           2   2.1419212197554936E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.550962065391266     
 Born           1   5.4626571833802144E-002
 Born           2   2.1419212196790608E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7800401546848397     
 Born           1   6.0370384081798789E-002
 Born           2   2.5163372752859864E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.006356455266957     
 Born           1   5.4626571834138271E-002
 Born           2   2.1419212197289363E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.550962065385571     
 Born           1   5.4626571834137515E-002
 Born           2   2.1419212197311356E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9981901911286180     
 Born           1   6.0370384081799143E-002
 Born           2   2.5163372753176717E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7709220394864529     
 Born           1   5.4626571833801395E-002
 Born           2   2.1419212197981304E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.550962065394266     
 Born           1   5.4626571834134004E-002
 Born           2   2.1419212196878930E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0004960761094157     
 Born           1   5.4626571833807411E-002
 Born           2   2.1419212197400166E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7800401546851647     
 Born           1   6.0370384081796312E-002
 Born           2   2.5163372753287224E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   415.21456771180880     
 Born           1   4.9577969788153460E-003
 Born           2   7.5254230002327557E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   341.23541908602357     
 Born           1   6.0370384081804132E-002
 Born           2   2.5163372753013859E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7709220394862077     
 Born           1   5.4626571833802304E-002
 Born           2   2.1419212197038397E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0004960761153407     
 Born           1   5.4626571834138563E-002
 Born           2   2.1419212197554936E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.550962065391266     
 Born           1   5.4626571833802144E-002
 Born           2   2.1419212196790608E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7800401546848397     
 Born           1   6.0370384081798789E-002
 Born           2   2.5163372752859864E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.006356455266957     
 Born           1   5.4626571834138271E-002
 Born           2   2.1419212197289363E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.550962065385571     
 Born           1   5.4626571834137515E-002
 Born           2   2.1419212197311356E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.9981901911286180     
 Born           1   6.0370384081799143E-002
 Born           2   2.5163372753176717E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7709220394864529     
 Born           1   5.4626571833801395E-002
 Born           2   2.1419212197981304E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.550962065394266     
 Born           1   5.4626571834134004E-002
 Born           2   2.1419212196878930E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0004960761094157     
 Born           1   5.4626571833807411E-002
 Born           2   2.1419212197400166E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7800401546851647     
 Born           1   6.0370384081796312E-002
 Born           2   2.5163372753287224E-004
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   348.40287697105128     
 Born           1   4.8079272930973329E-003
 Born           2   6.9796648832714614E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   330.10023288982757     
 Born           1   5.8668430691322250E-002
 Born           2   2.4670291116749785E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5631615265007488     
 Born           1   5.3045604262722791E-002
 Born           2   2.0989682234524661E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8204940305961346     
 Born           1   5.3045604263036901E-002
 Born           2   2.0989682235332175E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.135209245856357     
 Born           1   5.3045604262721535E-002
 Born           2   2.0989682234209860E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5720478563213671     
 Born           1   5.8668430691319176E-002
 Born           2   2.4670291117128443E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6462443418121406     
 Born           1   5.3045604263039420E-002
 Born           2   2.0989682235134739E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.135209245850998     
 Born           1   5.3045604263039149E-002
 Born           2   2.0989682235793029E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6382594968272546     
 Born           1   5.8668430691321542E-002
 Born           2   2.4670291116827777E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5631615265009779     
 Born           1   5.3045604262730611E-002
 Born           2   2.0989682234015677E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.135209245859258     
 Born           1   5.3045604263047205E-002
 Born           2   2.0989682233470808E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8204940305904227     
 Born           1   5.3045604262730306E-002
 Born           2   2.0989682234061040E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5720478563216798     
 Born           1   5.8668430691326365E-002
 Born           2   2.4670291116458899E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   412.08988221266543     
 Born           1   4.8079272930973329E-003
 Born           2   6.9796648832714614E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   330.10023288982757     
 Born           1   5.8668430691322250E-002
 Born           2   2.4670291116749785E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5631615265007488     
 Born           1   5.3045604262722791E-002
 Born           2   2.0989682234524661E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.8204940305961346     
 Born           1   5.3045604263036901E-002
 Born           2   2.0989682235332175E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.135209245856357     
 Born           1   5.3045604262721535E-002
 Born           2   2.0989682234209860E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5720478563213671     
 Born           1   5.8668430691319176E-002
 Born           2   2.4670291117128443E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.6462443418121406     
 Born           1   5.3045604263039420E-002
 Born           2   2.0989682235134739E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.135209245850998     
 Born           1   5.3045604263039149E-002
 Born           2   2.0989682235793029E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.6382594968272546     
 Born           1   5.8668430691321542E-002
 Born           2   2.4670291116827777E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5631615265009779     
 Born           1   5.3045604262730611E-002
 Born           2   2.0989682234015677E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.135209245859258     
 Born           1   5.3045604263047205E-002
 Born           2   2.0989682233470808E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.8204940305904227     
 Born           1   5.3045604262730306E-002
 Born           2   2.0989682234061040E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5720478563216798     
 Born           1   5.8668430691326365E-002
 Born           2   2.4670291116458899E-004
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   335.31497932022188     
 Born           1   4.7139125456019774E-003
 Born           2   6.5943174623392610E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   320.75374046623011     
 Born           1   5.7162517340458525E-002
 Born           2   2.4205083097915344E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3856489931998510     
 Born           1   5.1652301607436710E-002
 Born           2   2.0586302524449622E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6666960341155912     
 Born           1   5.1652301607766092E-002
 Born           2   2.0586302523837457E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.779975046846753     
 Born           1   5.1652301607436849E-002
 Born           2   2.0586302524557926E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3943261969593514     
 Born           1   5.7162517340463834E-002
 Born           2   2.4205083097786223E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3385464321171270     
 Born           1   5.1652301607768604E-002
 Born           2   2.0586302523548189E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.779975046841653     
 Born           1   5.1652301607763941E-002
 Born           2   2.0586302524123922E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3307295112944963     
 Born           1   5.7162517340464354E-002
 Born           2   2.4205083097738817E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3856489932000819     
 Born           1   5.1652301607447569E-002
 Born           2   2.0586302524203489E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.779975046849607     
 Born           1   5.1652301607779165E-002
 Born           2   2.0586302523106095E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6666960341100756     
 Born           1   5.1652301607442080E-002
 Born           2   2.0586302524399914E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3943261969596588     
 Born           1   5.7162517340460295E-002
 Born           2   2.4205083097470493E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   409.82313604871803     
 Born           1   4.7139125456019774E-003
 Born           2   6.5943174623392610E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   320.75374046623011     
 Born           1   5.7162517340458525E-002
 Born           2   2.4205083097915344E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.3856489931998510     
 Born           1   5.1652301607436710E-002
 Born           2   2.0586302524449622E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.6666960341155912     
 Born           1   5.1652301607766092E-002
 Born           2   2.0586302523837457E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.779975046846753     
 Born           1   5.1652301607436849E-002
 Born           2   2.0586302524557926E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.3943261969593514     
 Born           1   5.7162517340463834E-002
 Born           2   2.4205083097786223E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.3385464321171270     
 Born           1   5.1652301607768604E-002
 Born           2   2.0586302523548189E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.779975046841653     
 Born           1   5.1652301607763941E-002
 Born           2   2.0586302524123922E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.3307295112944963     
 Born           1   5.7162517340464354E-002
 Born           2   2.4205083097738817E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.3856489932000819     
 Born           1   5.1652301607447569E-002
 Born           2   2.0586302524203489E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.779975046849607     
 Born           1   5.1652301607779165E-002
 Born           2   2.0586302523106095E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.6666960341100756     
 Born           1   5.1652301607442080E-002
 Born           2   2.0586302524399914E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.3943261969596588     
 Born           1   5.7162517340460295E-002
 Born           2   2.4205083097470493E-004
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   324.21978226659024     
 Born           1   4.6584806238509453E-003
 Born           2   6.3436172188131458E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   313.90720305320605     
 Born           1   5.6024578707384913E-002
 Born           2   2.3840840127076386E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2542965856194401     
 Born           1   5.0601902014417457E-002
 Born           2   2.0271238787799458E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5528902926847330     
 Born           1   5.0601902014741254E-002
 Born           2   2.0271238787346831E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.517110398860709     
 Born           1   5.0601902014418068E-002
 Born           2   2.0271238787936065E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2628139609875637     
 Born           1   5.6024578707388313E-002
 Born           2   2.3840840127020100E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1108551458378670     
 Born           1   5.0601902014739041E-002
 Born           2   2.0271238787448312E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.517110398855804     
 Born           1   5.0601902014738895E-002
 Born           2   2.0271238787508943E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1031684040424334     
 Born           1   5.6024578707386981E-002
 Born           2   2.3840840127647465E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2542965856196568     
 Born           1   5.0601902014422960E-002
 Born           2   2.0271238787927511E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.517110398863508     
 Born           1   5.0601902014738596E-002
 Born           2   2.0271238787983239E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5528902926793746     
 Born           1   5.0601902014419345E-002
 Born           2   2.0271238787553545E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2628139609878621     
 Born           1   5.6024578707384268E-002
 Born           2   2.3840840127125671E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   408.29909848331721     
 Born           1   4.6584806238509453E-003
 Born           2   6.3436172188131458E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   313.90720305320605     
 Born           1   5.6024578707384913E-002
 Born           2   2.3840840127076386E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.2542965856194401     
 Born           1   5.0601902014417457E-002
 Born           2   2.0271238787799458E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.5528902926847330     
 Born           1   5.0601902014741254E-002
 Born           2   2.0271238787346831E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.517110398860709     
 Born           1   5.0601902014418068E-002
 Born           2   2.0271238787936065E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.2628139609875637     
 Born           1   5.6024578707388313E-002
 Born           2   2.3840840127020100E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.1108551458378670     
 Born           1   5.0601902014739041E-002
 Born           2   2.0271238787448312E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.517110398855804     
 Born           1   5.0601902014738895E-002
 Born           2   2.0271238787508943E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.1031684040424334     
 Born           1   5.6024578707386981E-002
 Born           2   2.3840840127647465E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.2542965856196568     
 Born           1   5.0601902014422960E-002
 Born           2   2.0271238787927511E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.517110398863508     
 Born           1   5.0601902014738596E-002
 Born           2   2.0271238787983239E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.5528902926793746     
 Born           1   5.0601902014419345E-002
 Born           2   2.0271238787553545E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.2628139609878621     
 Born           1   5.6024578707384268E-002
 Born           2   2.3840840127125671E-004
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   315.79672895634030     
 Born           1   4.6308841962814139E-003
 Born           2   6.2099223696173919E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   309.98267786706367     
 Born           1   5.5360986960351959E-002
 Born           2   2.3624351519946680E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1785942909498983     
 Born           1   4.9990144192927556E-002
 Born           2   2.0084218189461630E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4873002755869695     
 Born           1   4.9990144193240105E-002
 Born           2   2.0084218189019660E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.365612015896774     
 Born           1   4.9990144192928729E-002
 Born           2   2.0084218189132393E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1870178751719394     
 Born           1   5.5360986960354880E-002
 Born           2   2.3624351519155535E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9796276747776922     
 Born           1   4.9990144193238120E-002
 Born           2   2.0084218189067089E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.365612015891971     
 Born           1   4.9990144193236837E-002
 Born           2   2.0084218189210062E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9720179127393997     
 Born           1   5.5360986960350557E-002
 Born           2   2.3624351519620771E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1785942909501266     
 Born           1   4.9990144192929534E-002
 Born           2   2.0084218189720757E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.365612015899535     
 Born           1   4.9990144193245926E-002
 Born           2   2.0084218188699999E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4873002755816689     
 Born           1   4.9990144192927084E-002
 Born           2   2.0084218189565635E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1870178751722262     
 Born           1   5.5360986960352097E-002
 Born           2   2.3624351519384843E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   407.46426412574766     
 Born           1   4.6308841962814139E-003
 Born           2   6.2099223696173919E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   309.98267786706367     
 Born           1   5.5360986960351959E-002
 Born           2   2.3624351519946680E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.1785942909498983     
 Born           1   4.9990144192927556E-002
 Born           2   2.0084218189461630E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.4873002755869695     
 Born           1   4.9990144193240105E-002
 Born           2   2.0084218189019660E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.365612015896774     
 Born           1   4.9990144192928729E-002
 Born           2   2.0084218189132393E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.1870178751719394     
 Born           1   5.5360986960354880E-002
 Born           2   2.3624351519155535E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.9796276747776922     
 Born           1   4.9990144193238120E-002
 Born           2   2.0084218189067089E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.365612015891971     
 Born           1   4.9990144193236837E-002
 Born           2   2.0084218189210062E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.9720179127393997     
 Born           1   5.5360986960350557E-002
 Born           2   2.3624351519620771E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.1785942909501266     
 Born           1   4.9990144192929534E-002
 Born           2   2.0084218189720757E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.365612015899535     
 Born           1   4.9990144193245926E-002
 Born           2   2.0084218188699999E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.4873002755816689     
 Born           1   4.9990144192927084E-002
 Born           2   2.0084218189565635E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.1870178751722262     
 Born           1   5.5360986960352097E-002
 Born           2   2.3624351519384843E-004
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   316.46035243987399     
 Born           1   4.5470540682481971E-003
 Born           2   5.7491092482093622E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   294.80708976850411     
 Born           1   5.2729797792894675E-002
 Born           2   2.2742368912693483E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8836342390256320     
 Born           1   4.7569026833620486E-002
 Born           2   1.9323639521770018E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2317385609648390     
 Born           1   4.7569026833921439E-002
 Born           2   1.9323639522115575E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7753165490702258     
 Born           1   4.7569026833619542E-002
 Born           2   1.9323639521584318E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8916824695634817     
 Born           1   5.2729797792891706E-002
 Born           2   2.2742368912164449E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4683109064093482     
 Born           1   4.7569026833923556E-002
 Born           2   1.9323639521782481E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7753165490658098     
 Born           1   4.7569026833922431E-002
 Born           2   1.9323639521914501E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4610126282817948     
 Born           1   5.2729797792888881E-002
 Born           2   2.2742368912624761E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8836342390258336     
 Born           1   4.7569026833619181E-002
 Born           2   1.9323639521840618E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7753165490729046     
 Born           1   4.7569026833920051E-002
 Born           2   1.9323639521638900E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2317385609598634     
 Born           1   4.7569026833620021E-002
 Born           2   1.9323639521882959E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8916824695637606     
 Born           1   5.2729797792896119E-002
 Born           2   2.2742368912319040E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   404.42003717269677     
 Born           1   4.5470540682481971E-003
 Born           2   5.7491092482093622E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   294.80708976850411     
 Born           1   5.2729797792894675E-002
 Born           2   2.2742368912693483E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.8836342390256320     
 Born           1   4.7569026833620486E-002
 Born           2   1.9323639521770018E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.2317385609648390     
 Born           1   4.7569026833921439E-002
 Born           2   1.9323639522115575E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.7753165490702258     
 Born           1   4.7569026833619542E-002
 Born           2   1.9323639521584318E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.8916824695634817     
 Born           1   5.2729797792891706E-002
 Born           2   2.2742368912164449E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.4683109064093482     
 Born           1   4.7569026833923556E-002
 Born           2   1.9323639521782481E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.7753165490658098     
 Born           1   4.7569026833922431E-002
 Born           2   1.9323639521914501E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.4610126282817948     
 Born           1   5.2729797792888881E-002
 Born           2   2.2742368912624761E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.8836342390258336     
 Born           1   4.7569026833619181E-002
 Born           2   1.9323639521840618E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.7753165490729046     
 Born           1   4.7569026833920051E-002
 Born           2   1.9323639521638900E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.2317385609598634     
 Born           1   4.7569026833620021E-002
 Born           2   1.9323639521882959E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.8916824695637606     
 Born           1   5.2729797792896119E-002
 Born           2   2.2742368912319040E-004
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   311.30159116968014     
 Born           1   4.4345737270881881E-003
 Born           2   4.6597226518081801E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   244.67183610644315     
 Born           1   4.3511961206735214E-002
 Born           2   1.9459779089040028E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8935550255016467     
 Born           1   3.9124478209895161E-002
 Born           2   1.6503596173594575E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3738862174706830     
 Born           1   3.9124478210152622E-002
 Born           2   1.6503596173994309E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7938125616910510     
 Born           1   3.9124478209891601E-002
 Born           2   1.6503596173533938E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9002577265480003     
 Born           1   4.3511961206732654E-002
 Born           2   1.9459779088882174E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7518838449886154     
 Born           1   3.9124478210150561E-002
 Born           2   1.6503596174424949E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7938125616876839     
 Born           1   3.9124478210156140E-002
 Born           2   1.6503596173749168E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7457308151223891     
 Born           1   4.3511961206733209E-002
 Born           2   1.9459779088968569E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8935550255018110     
 Born           1   3.9124478209895758E-002
 Born           2   1.6503596173078158E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7938125616932927     
 Born           1   3.9124478210155834E-002
 Born           2   1.6503596173901509E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3738862174665805     
 Born           1   3.9124478209901052E-002
 Born           2   1.6503596172808189E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9002577265482214     
 Born           1   4.3511961206734305E-002
 Born           2   1.9459779089004437E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   394.99543927006641     
 Born           1   4.4345737270881881E-003
 Born           2   4.6597226518081801E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   244.67183610644315     
 Born           1   4.3511961206735214E-002
 Born           2   1.9459779089040028E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.8935550255016467     
 Born           1   3.9124478209895161E-002
 Born           2   1.6503596173594575E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.3738862174706830     
 Born           1   3.9124478210152622E-002
 Born           2   1.6503596173994309E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.7938125616910510     
 Born           1   3.9124478209891601E-002
 Born           2   1.6503596173533938E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.9002577265480003     
 Born           1   4.3511961206732654E-002
 Born           2   1.9459779088882174E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.7518838449886154     
 Born           1   3.9124478210150561E-002
 Born           2   1.6503596174424949E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.7938125616876839     
 Born           1   3.9124478210156140E-002
 Born           2   1.6503596173749168E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.7457308151223891     
 Born           1   4.3511961206733209E-002
 Born           2   1.9459779088968569E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.8935550255018110     
 Born           1   3.9124478209895758E-002
 Born           2   1.6503596173078158E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.7938125616932927     
 Born           1   3.9124478210155834E-002
 Born           2   1.6503596173901509E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.3738862174665805     
 Born           1   3.9124478209901052E-002
 Born           2   1.6503596172808189E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.9002577265482214     
 Born           1   4.3511961206734305E-002
 Born           2   1.9459779089004437E-004
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   254.16801420048276     
 Born           1   4.4577690708921232E-003
 Born           2   4.0808558948038229E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   200.25291610925350     
 Born           1   3.4875434381861289E-002
 Born           2   1.6214659196755866E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0060624794621975     
 Born           1   3.1245924095191172E-002
 Born           2   1.3724525786271022E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6048996507779862     
 Born           1   3.1245924095411323E-002
 Born           2   1.3724525786734237E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0175333093177059     
 Born           1   3.1245924095190582E-002
 Born           2   1.3724525786064894E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0114710555563371     
 Born           1   3.4875434381856647E-002
 Born           2   1.6214659196759018E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2131867362861772     
 Born           1   3.1245924095412561E-002
 Born           2   1.3724525786551722E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0175333093151675     
 Born           1   3.1245924095416447E-002
 Born           2   1.3724525786132480E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2081629253946931     
 Born           1   3.4875434381856023E-002
 Born           2   1.6214659196829624E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0060624794623232     
 Born           1   3.1245924095190371E-002
 Born           2   1.3724525786045508E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0175333093195391     
 Born           1   3.1245924095411222E-002
 Born           2   1.3724525786986585E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6048996507746698     
 Born           1   3.1245924095191301E-002
 Born           2   1.3724525786490790E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0114710555565027     
 Born           1   3.4875434381855946E-002
 Born           2   1.6214659196716580E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   385.61273920479357     
 Born           1   4.4577690708921232E-003
 Born           2   4.0808558948038229E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   200.25291610925350     
 Born           1   3.4875434381861289E-002
 Born           2   1.6214659196755866E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0060624794621975     
 Born           1   3.1245924095191172E-002
 Born           2   1.3724525786271022E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6048996507779862     
 Born           1   3.1245924095411323E-002
 Born           2   1.3724525786734237E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0175333093177059     
 Born           1   3.1245924095190582E-002
 Born           2   1.3724525786064894E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0114710555563371     
 Born           1   3.4875434381856647E-002
 Born           2   1.6214659196759018E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2131867362861772     
 Born           1   3.1245924095412561E-002
 Born           2   1.3724525786551722E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0175333093151675     
 Born           1   3.1245924095416447E-002
 Born           2   1.3724525786132480E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2081629253946931     
 Born           1   3.4875434381856023E-002
 Born           2   1.6214659196829624E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0060624794623232     
 Born           1   3.1245924095190371E-002
 Born           2   1.3724525786045508E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0175333093195391     
 Born           1   3.1245924095411222E-002
 Born           2   1.3724525786986585E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6048996507746698     
 Born           1   3.1245924095191301E-002
 Born           2   1.3724525786490790E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0114710555565027     
 Born           1   3.4875434381855946E-002
 Born           2   1.6214659196716580E-004
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   198.54126575402012     
 Born           1   4.3551711667473986E-003
 Born           2   3.7618215710892329E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   202.61228091853792     
 Born           1   3.4195595443958837E-002
 Born           2   1.6125018504358190E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8896743970109724     
 Born           1   3.0588153073469390E-002
 Born           2   1.3683677138529019E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5040779919389244     
 Born           1   3.0588153073697843E-002
 Born           2   1.3683677140635515E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7847004293640829     
 Born           1   3.0588153073468620E-002
 Born           2   1.3683677138323261E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8950262538760358     
 Born           1   3.4195595443959351E-002
 Born           2   1.6125018503662073E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0115528309254520     
 Born           1   3.0588153073701302E-002
 Born           2   1.3683677140627348E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7847004293616724     
 Born           1   3.0588153073703862E-002
 Born           2   1.3683677140942987E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0065441693200317     
 Born           1   3.4195595443957214E-002
 Born           2   1.6125018503902982E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8896743970110927     
 Born           1   3.0588153073468016E-002
 Born           2   1.3683677138240407E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7847004293659126     
 Born           1   3.0588153073701285E-002
 Born           2   1.3683677140665884E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5040779919356151     
 Born           1   3.0588153073467565E-002
 Born           2   1.3683677137983191E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8950262538761975     
 Born           1   3.4195595443961439E-002
 Born           2   1.6125018504265653E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   381.47847748470906     
 Born           1   4.3551711667473986E-003
 Born           2   3.7618215710892329E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   202.61228091853792     
 Born           1   3.4195595443958837E-002
 Born           2   1.6125018504358190E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8896743970109724     
 Born           1   3.0588153073469390E-002
 Born           2   1.3683677138529019E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5040779919389244     
 Born           1   3.0588153073697843E-002
 Born           2   1.3683677140635515E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7847004293640829     
 Born           1   3.0588153073468620E-002
 Born           2   1.3683677138323261E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8950262538760358     
 Born           1   3.4195595443959351E-002
 Born           2   1.6125018503662073E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0115528309254520     
 Born           1   3.0588153073701302E-002
 Born           2   1.3683677140627348E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7847004293616724     
 Born           1   3.0588153073703862E-002
 Born           2   1.3683677140942987E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0065441693200317     
 Born           1   3.4195595443957214E-002
 Born           2   1.6125018503902982E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8896743970110927     
 Born           1   3.0588153073468016E-002
 Born           2   1.3683677138240407E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7847004293659126     
 Born           1   3.0588153073701285E-002
 Born           2   1.3683677140665884E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5040779919356151     
 Born           1   3.0588153073467565E-002
 Born           2   1.3683677137983191E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8950262538761975     
 Born           1   3.4195595443961439E-002
 Born           2   1.6125018504265653E-004
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   197.44382764396082     
 Born           1   4.1266913191931260E-003
 Born           2   3.2578723244294094E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   226.66526153660047     
 Born           1   3.6533792211380096E-002
 Born           2   1.7382668320017812E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0239819281795408     
 Born           1   3.2636108476345078E-002
 Born           2   1.4765823475627391E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6205098371017357     
 Born           1   3.2636108476590694E-002
 Born           2   1.4765823478114933E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0537716461834323     
 Born           1   3.2636108476346425E-002
 Born           2   1.4765823475461942E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0297899064119300     
 Born           1   3.6533792211374691E-002
 Born           2   1.7382668320676799E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2447654136624227     
 Born           1   3.2636108476591347E-002
 Born           2   1.4765823478044875E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0537716461809703     
 Born           1   3.2636108476594823E-002
 Born           2   1.4765823478111960E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2392798259687465     
 Born           1   3.6533792211374753E-002
 Born           2   1.7382668320614994E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0239819281796692     
 Born           1   3.2636108476342539E-002
 Born           2   1.4765823475876880E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0537716461854529     
 Born           1   3.2636108476592027E-002
 Born           2   1.4765823478227671E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6205098370981399     
 Born           1   3.2636108476343739E-002
 Born           2   1.4765823475483924E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0297899064120952     
 Born           1   3.6533792211378188E-002
 Born           2   1.7382668320204799E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   377.78733597445938     
 Born           1   4.1266913191931260E-003
 Born           2   3.2578723244294094E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   226.66526153660047     
 Born           1   3.6533792211380096E-002
 Born           2   1.7382668320017812E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0239819281795408     
 Born           1   3.2636108476345078E-002
 Born           2   1.4765823475627391E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6205098371017357     
 Born           1   3.2636108476590694E-002
 Born           2   1.4765823478114933E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0537716461834323     
 Born           1   3.2636108476346425E-002
 Born           2   1.4765823475461942E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0297899064119300     
 Born           1   3.6533792211374691E-002
 Born           2   1.7382668320676799E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2447654136624227     
 Born           1   3.2636108476591347E-002
 Born           2   1.4765823478044875E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0537716461809703     
 Born           1   3.2636108476594823E-002
 Born           2   1.4765823478111960E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2392798259687465     
 Born           1   3.6533792211374753E-002
 Born           2   1.7382668320614994E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0239819281796692     
 Born           1   3.2636108476342539E-002
 Born           2   1.4765823475876880E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0537716461854529     
 Born           1   3.2636108476592027E-002
 Born           2   1.4765823478227671E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6205098370981399     
 Born           1   3.2636108476343739E-002
 Born           2   1.4765823475483924E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0297899064120952     
 Born           1   3.6533792211378188E-002
 Born           2   1.7382668320204799E-004
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   222.16637603957952     
 Born           1   3.9117872926320929E-003
 Born           2   2.7314532515512003E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   252.38645096848782     
 Born           1   3.9033279037944728E-002
 Born           2   1.8714983530221353E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1708731914638459     
 Born           1   3.4828385614222392E-002
 Born           2   1.5911044198549254E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7478479034321093     
 Born           1   3.4828385614498657E-002
 Born           2   1.5911044201294267E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3480410368308018     
 Born           1   3.4828385614219803E-002
 Born           2   1.5911044198597138E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1771679933439629     
 Born           1   3.9033279037935950E-002
 Born           2   1.8714983531182444E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4998115344788250     
 Born           1   3.4828385614497859E-002
 Born           2   1.5911044201200310E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3480410368283566     
 Born           1   3.4828385614505346E-002
 Born           2   1.5911044201098040E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4938185093668634     
 Born           1   3.9033279037939010E-002
 Born           2   1.8714983531161239E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1708731914639730     
 Born           1   3.4828385614221843E-002
 Born           2   1.5911044198085170E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3480410368330107     
 Born           1   3.4828385614506303E-002
 Born           2   1.5911044201691953E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7478479034282555     
 Born           1   3.4828385614221982E-002
 Born           2   1.5911044198460464E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1771679933441366     
 Born           1   3.9033279037938462E-002
 Born           2   1.8714983530842378E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   374.52909828925385     
 Born           1   3.9117872926320929E-003
 Born           2   2.7314532515512003E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   252.38645096848782     
 Born           1   3.9033279037944728E-002
 Born           2   1.8714983530221353E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1708731914638459     
 Born           1   3.4828385614222392E-002
 Born           2   1.5911044198549254E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7478479034321093     
 Born           1   3.4828385614498657E-002
 Born           2   1.5911044201294267E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3480410368308018     
 Born           1   3.4828385614219803E-002
 Born           2   1.5911044198597138E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1771679933439629     
 Born           1   3.9033279037935950E-002
 Born           2   1.8714983531182444E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4998115344788250     
 Born           1   3.4828385614497859E-002
 Born           2   1.5911044201200310E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3480410368283566     
 Born           1   3.4828385614505346E-002
 Born           2   1.5911044201098040E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4938185093668634     
 Born           1   3.9033279037939010E-002
 Born           2   1.8714983531161239E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1708731914639730     
 Born           1   3.4828385614221843E-002
 Born           2   1.5911044198085170E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3480410368330107     
 Born           1   3.4828385614506303E-002
 Born           2   1.5911044201691953E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7478479034282555     
 Born           1   3.4828385614221982E-002
 Born           2   1.5911044198460464E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1771679933441366     
 Born           1   3.9033279037938462E-002
 Born           2   1.8714983530842378E-004
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   248.62428830572887     
 Born           1   3.7200502807695208E-003
 Born           2   2.1890092417124137E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   278.70573467827387     
 Born           1   4.1570227124099982E-002
 Born           2   2.0056954562039703E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3230372578373539     
 Born           1   3.7056202191605520E-002
 Born           2   1.7063576770609442E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8797543433120576     
 Born           1   3.7056202191911608E-002
 Born           2   1.7063576773502525E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6528620284249014     
 Born           1   3.7056202191604652E-002
 Born           2   1.7063576770734462E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3298248737280147     
 Born           1   4.1570227124103680E-002
 Born           2   2.0056954561774656E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7639965135880855     
 Born           1   3.7056202191911462E-002
 Born           2   1.7063576773421188E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6528620284223958     
 Born           1   3.7056202191913461E-002
 Born           2   1.7063576773039332E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7574913748939149     
 Born           1   4.1570227124104901E-002
 Born           2   2.0056954561830070E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3230372578374872     
 Born           1   3.7056202191609836E-002
 Born           2   1.7063576771059733E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6528620284273039     
 Born           1   3.7056202191910831E-002
 Born           2   1.7063576773807579E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8797543433078938     
 Born           1   3.7056202191614096E-002
 Born           2   1.7063576770824849E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3298248737281946     
 Born           1   4.1570227124107031E-002
 Born           2   2.0056954561811717E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   372.07696184184960     
 Born           1   3.7200502807695208E-003
 Born           2   2.1890092417124137E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   278.70573467827387     
 Born           1   4.1570227124099982E-002
 Born           2   2.0056954562039703E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.3230372578373539     
 Born           1   3.7056202191605520E-002
 Born           2   1.7063576770609442E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8797543433120576     
 Born           1   3.7056202191911608E-002
 Born           2   1.7063576773502525E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.6528620284249014     
 Born           1   3.7056202191604652E-002
 Born           2   1.7063576770734462E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.3298248737280147     
 Born           1   4.1570227124103680E-002
 Born           2   2.0056954561774656E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7639965135880855     
 Born           1   3.7056202191911462E-002
 Born           2   1.7063576773421188E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.6528620284223958     
 Born           1   3.7056202191913461E-002
 Born           2   1.7063576773039332E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7574913748939149     
 Born           1   4.1570227124104901E-002
 Born           2   2.0056954561830070E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.3230372578374872     
 Born           1   3.7056202191609836E-002
 Born           2   1.7063576771059733E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.6528620284273039     
 Born           1   3.7056202191910831E-002
 Born           2   1.7063576773807579E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8797543433078938     
 Born           1   3.7056202191614096E-002
 Born           2   1.7063576770824849E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.3298248737281946     
 Born           1   4.1570227124107031E-002
 Born           2   2.0056954561811717E-004
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   275.75187345444954     
 Born           1   3.5621904883439827E-003
 Born           2   1.6425355013908037E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   303.75518760855670     
 Born           1   4.3930755884809547E-002
 Born           2   2.1297844147195156E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4671144073428337     
 Born           1   3.9131170093193460E-002
 Born           2   1.8128563487839212E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0046483461882754     
 Born           1   3.9131170093525895E-002
 Born           2   1.8128563490783439E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9414733675706737     
 Born           1   3.9131170093195028E-002
 Born           2   1.8128563488063347E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4743590193618430     
 Born           1   4.3930755884798833E-002
 Born           2   2.1297844147461384E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0141273770276236     
 Born           1   3.9131170093519796E-002
 Born           2   1.8128563490438977E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9414733675681468     
 Born           1   3.9131170093525111E-002
 Born           2   1.8128563490290732E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0071486976034922     
 Born           1   4.3930755884804669E-002
 Born           2   2.1297844147091821E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4671144073429745     
 Born           1   3.9131170093190407E-002
 Born           2   1.8128563487766725E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9414733675732574     
 Born           1   3.9131170093523106E-002
 Born           2   1.8128563491748395E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0046483461838629     
 Born           1   3.9131170093192350E-002
 Born           2   1.8128563488667556E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4743590193620326     
 Born           1   4.3930755884800665E-002
 Born           2   2.1297844147621784E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   370.00694468478162     
 Born           1   3.5621904883439827E-003
 Born           2   1.6425355013908037E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   303.75518760855670     
 Born           1   4.3930755884809547E-002
 Born           2   2.1297844147195156E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.4671144073428337     
 Born           1   3.9131170093193460E-002
 Born           2   1.8128563487839212E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.0046483461882754     
 Born           1   3.9131170093525895E-002
 Born           2   1.8128563490783439E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.9414733675706737     
 Born           1   3.9131170093195028E-002
 Born           2   1.8128563488063347E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.4743590193618430     
 Born           1   4.3930755884798833E-002
 Born           2   2.1297844147461384E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.0141273770276236     
 Born           1   3.9131170093519796E-002
 Born           2   1.8128563490438977E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.9414733675681468     
 Born           1   3.9131170093525111E-002
 Born           2   1.8128563490290732E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.0071486976034922     
 Born           1   4.3930755884804669E-002
 Born           2   2.1297844147091821E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.4671144073429745     
 Born           1   3.9131170093190407E-002
 Born           2   1.8128563487766725E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.9414733675732574     
 Born           1   3.9131170093523106E-002
 Born           2   1.8128563491748395E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.0046483461838629     
 Born           1   3.9131170093192350E-002
 Born           2   1.8128563488667556E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.4743590193620326     
 Born           1   4.3930755884800665E-002
 Born           2   2.1297844147621784E-004
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   301.68077040527032     
 Born           1   3.4488769981640007E-003
 Born           2   1.1206248269977832E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   324.86340520961699     
 Born           1   4.5814098789036084E-002
 Born           2   2.2283079945879217E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5837375685209500     
 Born           1   4.0787995177141594E-002
 Born           2   1.8973697893341236E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1057422386361782     
 Born           1   4.0787995177474258E-002
 Born           2   1.8973697896574893E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1750829485926095     
 Born           1   4.0787995177138693E-002
 Born           2   1.8973697893698684E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5913454032285390     
 Born           1   4.5814098789027514E-002
 Born           2   2.2283079946346199E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2165860246903417     
 Born           1   4.0787995177479656E-002
 Born           2   1.8973697896361896E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1750829485901368     
 Born           1   4.0787995177485659E-002
 Born           2   1.8973697895782529E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2092319336356283     
 Born           1   4.5814098789030727E-002
 Born           2   2.2283079945953449E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5837375685211055     
 Born           1   4.0787995177142371E-002
 Born           2   1.8973697893204250E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1750829485953469     
 Born           1   4.0787995177476805E-002
 Born           2   1.8973697896398071E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1057422386316307     
 Born           1   4.0787995177142038E-002
 Born           2   1.8973697893361801E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5913454032287291     
 Born           1   4.5814098789035897E-002
 Born           2   2.2283079945231149E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   368.61244821374953     
 Born           1   3.4488769981640007E-003
 Born           2   1.1206248269977832E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   324.86340520961699     
 Born           1   4.5814098789036084E-002
 Born           2   2.2283079945879217E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.5837375685209500     
 Born           1   4.0787995177141594E-002
 Born           2   1.8973697893341236E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.1057422386361782     
 Born           1   4.0787995177474258E-002
 Born           2   1.8973697896574893E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.1750829485926095     
 Born           1   4.0787995177138693E-002
 Born           2   1.8973697893698684E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.5913454032285390     
 Born           1   4.5814098789027514E-002
 Born           2   2.2283079946346199E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.2165860246903417     
 Born           1   4.0787995177479656E-002
 Born           2   1.8973697896361896E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.1750829485901368     
 Born           1   4.0787995177485659E-002
 Born           2   1.8973697895782529E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.2092319336356283     
 Born           1   4.5814098789030727E-002
 Born           2   2.2283079945953449E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.5837375685211055     
 Born           1   4.0787995177142371E-002
 Born           2   1.8973697893204250E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.1750829485953469     
 Born           1   4.0787995177476805E-002
 Born           2   1.8973697896398071E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.1057422386316307     
 Born           1   4.0787995177142038E-002
 Born           2   1.8973697893361801E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.5913454032287291     
 Born           1   4.5814098789035897E-002
 Born           2   2.2283079945231149E-004
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   323.72804327112743     
 Born           1   3.3889545800975395E-003
 Born           2   7.2124976505377058E-007
 call CALCTMAT
 call CALCTMAT
 Born           0   339.03160399408074     
 Born           1   4.6892782237751889E-002
 Born           2   2.2845129566575304E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6514146736503257     
 Born           1   4.1737572626047902E-002
 Born           2   1.9455649807864433E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1644067812834269     
 Born           1   4.1737572626408280E-002
 Born           2   1.9455649812020350E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3106442020855749     
 Born           1   4.1737572626046486E-002
 Born           2   1.9455649808244559E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6592295311281475     
 Born           1   4.6892782237753568E-002
 Born           2   2.2845129566534896E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3340684903498055     
 Born           1   4.1737572626404339E-002
 Born           2   1.9455649811784027E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3106442020831102     
 Born           1   4.1737572626418522E-002
 Born           2   1.9455649811900232E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3265009706099278     
 Born           1   4.6892782237756135E-002
 Born           2   2.2845129566306661E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6514146736504705     
 Born           1   4.1737572626051586E-002
 Born           2   1.9455649808374913E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3106442020883478     
 Born           1   4.1737572626413630E-002
 Born           2   1.9455649810545082E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1644067812787466     
 Born           1   4.1737572626045299E-002
 Born           2   1.9455649808015589E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6592295311283420     
 Born           1   4.6892782237751646E-002
 Born           2   2.2845129566248293E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   368.07242893291345     
 Born           1   3.3889545800975395E-003
 Born           2   7.2124976505377058E-007
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   339.03160399408074     
 Born           1   4.6892782237751889E-002
 Born           2   2.2845129566575304E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.6514146736503257     
 Born           1   4.1737572626047902E-002
 Born           2   1.9455649807864433E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.1644067812834269     
 Born           1   4.1737572626408280E-002
 Born           2   1.9455649812020350E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.3106442020855749     
 Born           1   4.1737572626046486E-002
 Born           2   1.9455649808244559E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.6592295311281475     
 Born           1   4.6892782237753568E-002
 Born           2   2.2845129566534896E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.3340684903498055     
 Born           1   4.1737572626404339E-002
 Born           2   1.9455649811784027E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.3106442020831102     
 Born           1   4.1737572626418522E-002
 Born           2   1.9455649811900232E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.3265009706099278     
 Born           1   4.6892782237756135E-002
 Born           2   2.2845129566306661E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.6514146736504705     
 Born           1   4.1737572626051586E-002
 Born           2   1.9455649808374913E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.3106442020883478     
 Born           1   4.1737572626413630E-002
 Born           2   1.9455649810545082E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.1644067812787466     
 Born           1   4.1737572626045299E-002
 Born           2   1.9455649808015589E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.6592295311283420     
 Born           1   4.6892782237751646E-002
 Born           2   2.2845129566248293E-004
 end RHOVAL
10.11.2023 12:24:16:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:24:16:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.88344101
          p =  0.94722456
          d =  9.98681510
          ns   9.98681510
          -------------------
          TOT 11.81393518
   ==========================
      2   s =  0.71302605
          p =  0.70872126
          d =  9.55008466
          ns   9.55008466
          -------------------
          TOT 10.96730997
   ==========================
      3   s =  0.71303173
          p =  0.70872051
          d =  9.55008328
          ns   9.55008328
          -------------------
          TOT 10.96731335
   ==========================
      4   s =  0.71303173
          p =  0.70872051
          d =  9.55008328
          ns   9.55008328
          -------------------
          TOT 10.96731335
   ==========================
      5   s =  0.71303173
          p =  0.70872051
          d =  9.55008328
          ns   9.55008328
          -------------------
          TOT 10.96731335
   ==========================
      6   s =  0.71302605
          p =  0.70872126
          d =  9.55008466
          ns   9.55008466
          -------------------
          TOT 10.96730997
   ==========================
      7   s =  0.71303173
          p =  0.70872051
          d =  9.55008328
          ns   9.55008328
          -------------------
          TOT 10.96731335
   ==========================
      8   s =  0.71303173
          p =  0.70872051
          d =  9.55008328
          ns   9.55008328
          -------------------
          TOT 10.96731335
   ==========================
      9   s =  0.71302605
          p =  0.70872126
          d =  9.55008466
          ns   9.55008466
          -------------------
          TOT 10.96730997
   ==========================
     10   s =  0.71303173
          p =  0.70872051
          d =  9.55008328
          ns   9.55008328
          -------------------
          TOT 10.96731335
   ==========================
     11   s =  0.71303173
          p =  0.70872051
          d =  9.55008328
          ns   9.55008328
          -------------------
          TOT 10.96731335
   ==========================
     12   s =  0.71303173
          p =  0.70872051
          d =  9.55008328
          ns   9.55008328
          -------------------
          TOT 10.96731335
   ==========================
     13   s =  0.71302605
          p =  0.70872126
          d =  9.55008466
          ns   9.55008466
          -------------------
          TOT 10.96730997

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

10.11.2023 12:24:16:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:24:16:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   30.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:24:16:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:16:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.813935
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.186065

  Atom    2 charge in wigner seitz cell =   28.967310
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.032690

  Atom    3 charge in wigner seitz cell =   28.967313
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.032687

  Atom    4 charge in wigner seitz cell =   28.967313
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.032687

  Atom    5 charge in wigner seitz cell =   28.967313
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.032687

  Atom    6 charge in wigner seitz cell =   28.967310
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.032690

  Atom    7 charge in wigner seitz cell =   28.967313
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.032687

  Atom    8 charge in wigner seitz cell =   28.967313
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.032687

  Atom    9 charge in wigner seitz cell =   28.967310
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.032690

  Atom   10 charge in wigner seitz cell =   28.967313
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.032687

  Atom   11 charge in wigner seitz cell =   28.967313
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.032687

  Atom   12 charge in wigner seitz cell =   28.967313
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.032687

  Atom   13 charge in wigner seitz cell =   28.967310
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.032690

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:24:16:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:16:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:16:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:16:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:24:16:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:16:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:16:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:16:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:24:17:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:17:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:17:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:17:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:17:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:17:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  1.4038D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  4.5987D-02
      rms-error for atom  2 :v+ + v- =  1.2392D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  4.3676D-02
      rms-error for atom  3 :v+ + v- =  1.2393D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  4.3678D-02
      rms-error for atom  4 :v+ + v- =  1.2393D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  4.3678D-02
      rms-error for atom  5 :v+ + v- =  1.2393D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  4.3678D-02
      rms-error for atom  6 :v+ + v- =  1.2392D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  4.3676D-02
      rms-error for atom  7 :v+ + v- =  1.2393D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  4.3678D-02
      rms-error for atom  8 :v+ + v- =  1.2393D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  4.3678D-02
      rms-error for atom  9 :v+ + v- =  1.2392D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  4.3676D-02
      rms-error for atom 10 :v+ + v- =  1.2393D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  4.3678D-02
      rms-error for atom 11 :v+ + v- =  1.2393D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  4.3678D-02
      rms-error for atom 12 :v+ + v- =  1.2393D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  4.3678D-02
      rms-error for atom 13 :v+ + v- =  1.2392D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  4.3676D-02
      ITERATION   1 average rms-error : v+ + v- =  4.5613D-02
10.11.2023 12:24:17:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:17:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   1.4892220645376488E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   9.6844351095641572E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   8.4595715864993316E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   4.7505542432948579E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   3.9580824538170196E-017
 cutting pot. ispin           1 iatom           1 ilm           7 rms   1.2254482007761601E-007
 cutting pot. ispin           1 iatom           1 ilm           8 rms   2.6325663902745044E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   1.5495555072248582E-014
 cutting pot. ispin           1 iatom           1 ilm          10 rms   3.3935225782134467E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.4491743740329921E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   3.1748321006569898E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   9.4005210667300802E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   6.6002944337701769E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   3.1668335772113588E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   6.2309501648571516E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.5919392205009760E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   7.5383957247719325E-018
 cutting pot. ispin           1 iatom           1 ilm          19 rms   4.7830920413471256E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   3.3799931642735933E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   9.6305840318335577E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   8.6184885071256003E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   2.5152253037152432E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   2.5605229372398832E-016
 cutting pot. ispin           1 iatom           2 ilm           6 rms   3.6877747039844565E-017
 cutting pot. ispin           1 iatom           2 ilm           8 rms   3.0575767997039390E-017
 cutting pot. ispin           1 iatom           2 ilm           9 rms   1.5087845779935065E-015
 cutting pot. ispin           1 iatom           2 ilm          10 rms   7.3614773941063421E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   7.0752660648901936E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   5.7804136107763345E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   2.9105854932907485E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   5.7804136107800718E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   3.2586796109722899E-017
 cutting pot. ispin           1 iatom           2 ilm          16 rms   7.3614773940847958E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   2.2804261858573062E-015
 cutting pot. ispin           1 iatom           2 ilm          18 rms   1.0661664348353392E-017
 cutting pot. ispin           1 iatom           2 ilm          19 rms   3.4496642144140070E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   7.2067507964510897E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   1.9193473296416385E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   4.8122240922607038E-016
 cutting pot. ispin           1 iatom           2 ilm          24 rms   4.6903784411999889E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms   4.7026537961775428E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   3.5915086735239671E-018
 cutting pot. ispin           1 iatom           3 ilm           6 rms   2.0764031392078259E-016
 cutting pot. ispin           1 iatom           3 ilm           7 rms   5.3741206377141406E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   9.3081481555373378E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   8.2519485346877204E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   1.1344564881107450E-017
 cutting pot. ispin           1 iatom           3 ilm          12 rms   4.7275667794267864E-017
 cutting pot. ispin           1 iatom           3 ilm          13 rms   7.5870324393651216E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   6.8779264191520643E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   5.4798810857007276E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   6.3474879503919428E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   6.4795523674766718E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   2.1244009068396837E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   7.9776004886014364E-018
 cutting pot. ispin           1 iatom           3 ilm          20 rms   7.9803139153624509E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   1.2196678179684546E-004
 cutting pot. ispin           1 iatom           3 ilm          23 rms   2.8878016800934503E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   3.2268393734508202E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   1.7027668063023169E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   1.9234519565652839E-016
 cutting pot. ispin           1 iatom           4 ilm           7 rms   5.3741206377281333E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   1.2877571037914820E-016
 cutting pot. ispin           1 iatom           4 ilm           9 rms   9.3081481555436349E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   6.3474879503909920E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   1.1543798446233358E-017
 cutting pot. ispin           1 iatom           4 ilm          12 rms   6.8779264191565681E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   7.5870324393622084E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   7.9879250718601529E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   5.4798810856877334E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   7.3999937542684024E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   8.4806623358352866E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   3.2268393734609016E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   1.8273187603679633E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   1.2196678180935891E-004
 cutting pot. ispin           1 iatom           4 ilm          22 rms   8.9781428057533395E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   2.8878016800935560E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   1.1818213676710676E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   5.2726581386505265E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   8.1107730272392897E-017
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.3111836216175035E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   5.3741206377154677E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   9.3081481555361582E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   4.2504121130491435E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   2.2162858753671814E-017
 cutting pot. ispin           1 iatom           5 ilm          12 rms   3.1900816100428687E-017
 cutting pot. ispin           1 iatom           5 ilm          13 rms   7.5870324393654751E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   6.8779264191523603E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   5.4798810857006181E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   6.3474879503912435E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   5.8583142671268276E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   1.2261071064147667E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   7.7235907650156813E-018
 cutting pot. ispin           1 iatom           5 ilm          20 rms   9.3387693049205069E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   1.2196678179685038E-004
 cutting pot. ispin           1 iatom           5 ilm          23 rms   2.8878016800933651E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   3.2268393734507925E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   1.8526508731953397E-016
 cutting pot. ispin           1 iatom           6 ilm           6 rms   2.0636303624288357E-017
 cutting pot. ispin           1 iatom           6 ilm           8 rms   5.2481607260019303E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   1.4398705187576726E-015
 cutting pot. ispin           1 iatom           6 ilm          10 rms   7.3614773941064787E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   1.7105593133168039E-017
 cutting pot. ispin           1 iatom           6 ilm          12 rms   5.7804136107771921E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   1.7341896061661942E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   5.7804136107811311E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   8.5657690858888019E-018
 cutting pot. ispin           1 iatom           6 ilm          16 rms   7.3614773940850029E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   2.2772803619937810E-015
 cutting pot. ispin           1 iatom           6 ilm          18 rms   1.0217779810892474E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   3.4496642144139311E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   2.7204427195102214E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   3.1194370860512731E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   4.8535224386378508E-016
 cutting pot. ispin           1 iatom           6 ilm          24 rms   5.3416966328677421E-018
 cutting pot. ispin           1 iatom           7 ilm           4 rms   1.4114644568978494E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   3.0981179094831609E-017
 cutting pot. ispin           1 iatom           7 ilm           7 rms   5.3741206377296881E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   1.1676645414817722E-016
 cutting pot. ispin           1 iatom           7 ilm           9 rms   9.3081481555428521E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   6.3474879503906071E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   3.4573566636447850E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   6.8779264191568543E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   7.5870324393625423E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   3.6938048254543480E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   5.4798810856875242E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   3.3969387374395181E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   6.2390060039020633E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   3.2268393734608713E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   4.7292961823483895E-018
 cutting pot. ispin           1 iatom           7 ilm          20 rms   1.2196678180936253E-004
 cutting pot. ispin           1 iatom           7 ilm          22 rms   3.8901156721370061E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   2.8878016800934893E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   1.1205835479549644E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   9.1831468478238648E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   1.9083246422921820E-016
 cutting pot. ispin           1 iatom           8 ilm           7 rms   5.3741206377275284E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   2.3174597430841280E-016
 cutting pot. ispin           1 iatom           8 ilm           9 rms   9.3081481555433259E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   6.3474879503909118E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   1.8535482893770257E-017
 cutting pot. ispin           1 iatom           8 ilm          12 rms   6.8779264191564640E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   7.5870324393621780E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   5.9188442321888461E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   5.4798810856874092E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   7.7404162505894036E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   2.3086115854601252E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   3.2268393734608664E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   1.8194902001298210E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   1.2196678180935353E-004
 cutting pot. ispin           1 iatom           8 ilm          22 rms   7.7490431852345168E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   2.8878016800934627E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   2.1803043072754545E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   7.6191339400311575E-016
 cutting pot. ispin           1 iatom           9 ilm           6 rms   2.4243485495004153E-016
 cutting pot. ispin           1 iatom           9 ilm           8 rms   6.1062358131981081E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   1.3742979876951445E-015
 cutting pot. ispin           1 iatom           9 ilm          10 rms   7.3614773941064939E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   2.0712414111806057E-017
 cutting pot. ispin           1 iatom           9 ilm          12 rms   5.7804136107770588E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   8.1303858224138251E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   5.7804136107803591E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   5.9949450188660220E-017
 cutting pot. ispin           1 iatom           9 ilm          16 rms   7.3614773940846971E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   2.2745725650134952E-015
 cutting pot. ispin           1 iatom           9 ilm          18 rms   2.1026829101423205E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   3.4496642144139306E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   1.0247120894079869E-017
 cutting pot. ispin           1 iatom           9 ilm          22 rms   3.8741598204847440E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   4.8266346747021705E-016
 cutting pot. ispin           1 iatom           9 ilm          24 rms   8.9084707547188427E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   4.9557942900508070E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.0205399686827963E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   1.7399395540094003E-016
 cutting pot. ispin           1 iatom          10 ilm           7 rms   5.3741206377149570E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   9.3081481555351445E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   5.5699729893242526E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   4.4746505276629870E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   7.1813791313820324E-017
 cutting pot. ispin           1 iatom          10 ilm          13 rms   7.5870324393653146E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   6.8779264191519396E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   5.4798810857008078E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   6.3474879503909118E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   4.2396295571418773E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   1.8999210193542806E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.2303714464823694E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   1.1692274789443095E-017
 cutting pot. ispin           1 iatom          10 ilm          22 rms   1.2196678179685050E-004
 cutting pot. ispin           1 iatom          10 ilm          23 rms   2.8878016800932448E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   3.2268393734509053E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   7.2002906065762064E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.4751741837555179E-017
 cutting pot. ispin           1 iatom          11 ilm           7 rms   5.3741206377298247E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   2.3174815160175220E-016
 cutting pot. ispin           1 iatom          11 ilm           9 rms   9.3081481555439764E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   6.3474879503908120E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   8.5108461612283102E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   6.8779264191566678E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   7.5870324393626995E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   5.7523988012930961E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   5.4798810856874092E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   8.4188318032241939E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   4.1470862980143798E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   3.2268393734607911E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   8.5798091899085776E-018
 cutting pot. ispin           1 iatom          11 ilm          20 rms   1.2196678180935913E-004
 cutting pot. ispin           1 iatom          11 ilm          22 rms   1.0107060399326201E-017
 cutting pot. ispin           1 iatom          11 ilm          23 rms   2.8878016800935305E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   2.1844058559221691E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   4.1000024424459909E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   2.3885488382198034E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   1.7322792222073793E-016
 cutting pot. ispin           1 iatom          12 ilm           7 rms   5.3741206377169227E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   9.3081481555360888E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   3.6212888268046796E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   1.1636101987117109E-017
 cutting pot. ispin           1 iatom          12 ilm          12 rms   9.9887001097048972E-017
 cutting pot. ispin           1 iatom          12 ilm          13 rms   7.5870324393661137E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   6.8779264191520784E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   5.4798810857006539E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   6.3474879503911427E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   5.2120144223335527E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   2.1323175107951136E-017
 cutting pot. ispin           1 iatom          12 ilm          19 rms   1.5506821519914888E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   1.4894097216050031E-017
 cutting pot. ispin           1 iatom          12 ilm          22 rms   1.2196678179685493E-004
 cutting pot. ispin           1 iatom          12 ilm          23 rms   2.8878016800933890E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   3.2268393734508175E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   7.2510902012160808E-016
 cutting pot. ispin           1 iatom          13 ilm           6 rms   2.3537899731919266E-016
 cutting pot. ispin           1 iatom          13 ilm           8 rms   1.1683580840399556E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms   1.3377858620907101E-015
 cutting pot. ispin           1 iatom          13 ilm          10 rms   7.3614773941065091E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   2.9593822438490715E-017
 cutting pot. ispin           1 iatom          13 ilm          12 rms   5.7804136107765048E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   7.3473173159977005E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   5.7804136107801173E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   3.1383557660812696E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   7.3614773940848869E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   2.2693812804983226E-015
 cutting pot. ispin           1 iatom          13 ilm          18 rms   2.1477238019154179E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   3.4496642144139702E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   8.3335799445631379E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   4.8284116893257154E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   4.7579497460259029E-016
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.4615505430258200E-017
10.11.2023 12:24:17:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:17:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:17:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:17:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1583.94706323 p =  -472.39937730

       valence  contribution :  s =    -0.42192514 p =    -0.28235453
                                d =    -5.44890219
                                ns      0.00141473
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -2062.49820766
                                   band energy per atom :   -6.1517671228

     coulomb  contribution :   0   1544.47063250  1      0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00001603
     --------------------------------------------------------------------
     tot. coulomb contribution :   1544.47064853

     ex.-cor. contribution :   0   -137.93864838  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00189305
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -137.93675533

     eff. pot. contribution     :  -2935.71304057
     total double counting contribution                 :  -1529.17914738

   Total contribution of atom  1 = -3591.67735503
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.72257617 p =  -429.38934223

       valence  contribution :  s =    -0.28501363 p =    -0.19924266
                                d =    -1.88281544
                                ns      0.00164051
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.47734963
                                   band energy per atom :   -2.3654312263

     coulomb  contribution :   0   1423.80532042  1     -0.00032752
                               2      0.00000487  3      0.00000897
                               4      0.00005457
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.80506131

     ex.-cor. contribution :   0   -130.12243591  1     -0.00011648
                               2     -0.00000961  3      0.00000035
                               4      0.00222633
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12033532

     eff. pot. contribution     :  -2702.68519982
     total double counting contribution                 :  -1409.00047383

   Total contribution of atom  2 = -3309.47782346
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.72255760 p =  -429.38930769

       valence  contribution :  s =    -0.28501627 p =    -0.19923947
                                d =    -1.88279655
                                ns      0.00164053
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.47727705
                                   band energy per atom :   -2.3654117645

     coulomb  contribution :   0   1423.80518611  1     -0.00032755
                               2      0.00000487  3      0.00000897
                               4      0.00005458
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.80492699

     ex.-cor. contribution :   0   -130.12242776  1     -0.00011649
                               2     -0.00000962  3      0.00000035
                               4      0.00222641
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12032711

     eff. pot. contribution     :  -2702.68515028
     total double counting contribution                 :  -1409.00055040

   Total contribution of atom  3 = -3309.47782745
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.72255760 p =  -429.38930769

       valence  contribution :  s =    -0.28501627 p =    -0.19923947
                                d =    -1.88279655
                                ns      0.00164053
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.47727705
                                   band energy per atom :   -2.3654117645

     coulomb  contribution :   0   1423.80518611  1     -0.00032755
                               2      0.00000487  3      0.00000897
                               4      0.00005458
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.80492699

     ex.-cor. contribution :   0   -130.12242776  1     -0.00011649
                               2     -0.00000962  3      0.00000035
                               4      0.00222641
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12032711

     eff. pot. contribution     :  -2702.68515028
     total double counting contribution                 :  -1409.00055040

   Total contribution of atom  4 = -3309.47782745
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.72255760 p =  -429.38930769

       valence  contribution :  s =    -0.28501627 p =    -0.19923947
                                d =    -1.88279655
                                ns      0.00164053
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.47727705
                                   band energy per atom :   -2.3654117645

     coulomb  contribution :   0   1423.80518611  1     -0.00032755
                               2      0.00000487  3      0.00000897
                               4      0.00005458
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.80492699

     ex.-cor. contribution :   0   -130.12242776  1     -0.00011649
                               2     -0.00000962  3      0.00000035
                               4      0.00222641
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12032711

     eff. pot. contribution     :  -2702.68515028
     total double counting contribution                 :  -1409.00055040

   Total contribution of atom  5 = -3309.47782745
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.72257617 p =  -429.38934223

       valence  contribution :  s =    -0.28501363 p =    -0.19924266
                                d =    -1.88281544
                                ns      0.00164051
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.47734963
                                   band energy per atom :   -2.3654312263

     coulomb  contribution :   0   1423.80532042  1     -0.00032752
                               2      0.00000487  3      0.00000897
                               4      0.00005457
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.80506131

     ex.-cor. contribution :   0   -130.12243591  1     -0.00011648
                               2     -0.00000961  3      0.00000035
                               4      0.00222633
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12033532

     eff. pot. contribution     :  -2702.68519982
     total double counting contribution                 :  -1409.00047383

   Total contribution of atom  6 = -3309.47782346
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.72255760 p =  -429.38930769

       valence  contribution :  s =    -0.28501627 p =    -0.19923947
                                d =    -1.88279655
                                ns      0.00164053
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.47727705
                                   band energy per atom :   -2.3654117645

     coulomb  contribution :   0   1423.80518611  1     -0.00032755
                               2      0.00000487  3      0.00000897
                               4      0.00005458
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.80492699

     ex.-cor. contribution :   0   -130.12242776  1     -0.00011649
                               2     -0.00000962  3      0.00000035
                               4      0.00222641
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12032711

     eff. pot. contribution     :  -2702.68515028
     total double counting contribution                 :  -1409.00055040

   Total contribution of atom  7 = -3309.47782745
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.72255760 p =  -429.38930769

       valence  contribution :  s =    -0.28501627 p =    -0.19923947
                                d =    -1.88279655
                                ns      0.00164053
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.47727705
                                   band energy per atom :   -2.3654117645

     coulomb  contribution :   0   1423.80518611  1     -0.00032755
                               2      0.00000487  3      0.00000897
                               4      0.00005458
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.80492699

     ex.-cor. contribution :   0   -130.12242776  1     -0.00011649
                               2     -0.00000962  3      0.00000035
                               4      0.00222641
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12032711

     eff. pot. contribution     :  -2702.68515028
     total double counting contribution                 :  -1409.00055040

   Total contribution of atom  8 = -3309.47782745
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.72257617 p =  -429.38934223

       valence  contribution :  s =    -0.28501363 p =    -0.19924266
                                d =    -1.88281544
                                ns      0.00164051
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.47734963
                                   band energy per atom :   -2.3654312263

     coulomb  contribution :   0   1423.80532042  1     -0.00032752
                               2      0.00000487  3      0.00000897
                               4      0.00005457
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.80506131

     ex.-cor. contribution :   0   -130.12243591  1     -0.00011648
                               2     -0.00000961  3      0.00000035
                               4      0.00222633
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12033532

     eff. pot. contribution     :  -2702.68519982
     total double counting contribution                 :  -1409.00047383

   Total contribution of atom  9 = -3309.47782346
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.72255760 p =  -429.38930769

       valence  contribution :  s =    -0.28501627 p =    -0.19923947
                                d =    -1.88279655
                                ns      0.00164053
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.47727705
                                   band energy per atom :   -2.3654117645

     coulomb  contribution :   0   1423.80518611  1     -0.00032755
                               2      0.00000487  3      0.00000897
                               4      0.00005458
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.80492699

     ex.-cor. contribution :   0   -130.12242776  1     -0.00011649
                               2     -0.00000962  3      0.00000035
                               4      0.00222641
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12032711

     eff. pot. contribution     :  -2702.68515028
     total double counting contribution                 :  -1409.00055040

   Total contribution of atom 10 = -3309.47782745
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.72255760 p =  -429.38930769

       valence  contribution :  s =    -0.28501627 p =    -0.19923947
                                d =    -1.88279655
                                ns      0.00164053
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.47727705
                                   band energy per atom :   -2.3654117645

     coulomb  contribution :   0   1423.80518611  1     -0.00032755
                               2      0.00000487  3      0.00000897
                               4      0.00005458
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.80492699

     ex.-cor. contribution :   0   -130.12242776  1     -0.00011649
                               2     -0.00000962  3      0.00000035
                               4      0.00222641
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12032711

     eff. pot. contribution     :  -2702.68515028
     total double counting contribution                 :  -1409.00055040

   Total contribution of atom 11 = -3309.47782745
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.72255760 p =  -429.38930769

       valence  contribution :  s =    -0.28501627 p =    -0.19923947
                                d =    -1.88279655
                                ns      0.00164053
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.47727705
                                   band energy per atom :   -2.3654117645

     coulomb  contribution :   0   1423.80518611  1     -0.00032755
                               2      0.00000487  3      0.00000897
                               4      0.00005458
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.80492699

     ex.-cor. contribution :   0   -130.12242776  1     -0.00011649
                               2     -0.00000962  3      0.00000035
                               4      0.00222641
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12032711

     eff. pot. contribution     :  -2702.68515028
     total double counting contribution                 :  -1409.00055040

   Total contribution of atom 12 = -3309.47782745
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.72257617 p =  -429.38934223

       valence  contribution :  s =    -0.28501363 p =    -0.19924266
                                d =    -1.88281544
                                ns      0.00164051
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.47734963
                                   band energy per atom :   -2.3654312263

     coulomb  contribution :   0   1423.80532042  1     -0.00032752
                               2      0.00000487  3      0.00000897
                               4      0.00005457
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.80506131

     ex.-cor. contribution :   0   -130.12243591  1     -0.00011648
                               2     -0.00000961  3      0.00000035
                               4      0.00222633
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12033532

     eff. pot. contribution     :  -2702.68519982
     total double counting contribution                 :  -1409.00047383

   Total contribution of atom 13 = -3309.47782346
                                   sum of band energies :  -34.5367861445
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43305.41126850
                                eV  :  -589204.76463699
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:24:17:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            2
10.11.2023 12:24:17:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1190.4267064345986     
 Born           1   2.3882781157250826E-002
 Born           2   3.5754118805437124E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   130.04404568466464     
 Born           1   4.6142971015490884E-002
 Born           2   1.4824729334826534E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5927580034402107     
 Born           1   4.2910688659505924E-002
 Born           2   1.2925711251634417E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5918756823159583     
 Born           1   4.2910688659679584E-002
 Born           2   1.2925711252583292E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.182149923360010     
 Born           1   4.2910688659509796E-002
 Born           2   1.2925711251582500E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5928093144137723     
 Born           1   4.6142971015484063E-002
 Born           2   1.4824729334571261E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.181235062993858     
 Born           1   4.2910688659683054E-002
 Born           2   1.2925711251469816E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.182149923356258     
 Born           1   4.2910688659675275E-002
 Born           2   1.2925711252476235E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.181318398387811     
 Born           1   4.6142971015491793E-002
 Born           2   1.4824729333995975E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5927580034404745     
 Born           1   4.2910688659521197E-002
 Born           2   1.2925711250794144E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.182149923358491     
 Born           1   4.2910688659694204E-002
 Born           2   1.2925711248535415E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5918756823152487     
 Born           1   4.2910688659516631E-002
 Born           2   1.2925711250124668E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5928093144138753     
 Born           1   4.6142971015491939E-002
 Born           2   1.4824729333153932E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1241.1177747431975     
 Born           1   2.3882781157250826E-002
 Born           2   3.5754118805437124E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   130.04404568466464     
 Born           1   4.6142971015490884E-002
 Born           2   1.4824729334826534E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5927580034402107     
 Born           1   4.2910688659505924E-002
 Born           2   1.2925711251634417E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5918756823159583     
 Born           1   4.2910688659679584E-002
 Born           2   1.2925711252583292E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.182149923360010     
 Born           1   4.2910688659509796E-002
 Born           2   1.2925711251582500E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5928093144137723     
 Born           1   4.6142971015484063E-002
 Born           2   1.4824729334571261E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.181235062993858     
 Born           1   4.2910688659683054E-002
 Born           2   1.2925711251469816E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.182149923356258     
 Born           1   4.2910688659675275E-002
 Born           2   1.2925711252476235E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.181318398387811     
 Born           1   4.6142971015491793E-002
 Born           2   1.4824729333995975E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5927580034404745     
 Born           1   4.2910688659521197E-002
 Born           2   1.2925711250794144E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.182149923358491     
 Born           1   4.2910688659694204E-002
 Born           2   1.2925711248535415E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5918756823152487     
 Born           1   4.2910688659516631E-002
 Born           2   1.2925711250124668E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5928093144138753     
 Born           1   4.6142971015491939E-002
 Born           2   1.4824729333153932E-004
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   109.66178495869188     
 Born           1   2.3160045488362355E-002
 Born           2   3.4497910953017627E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   123.04797454050217     
 Born           1   4.5723062782026376E-002
 Born           2   1.4669630353817594E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5788507456978707     
 Born           1   4.2523843258512488E-002
 Born           2   1.2790720877534564E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5779706402284797     
 Born           1   4.2523843258701670E-002
 Born           2   1.2790720876070679E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.154346003603976     
 Born           1   4.2523843258509816E-002
 Born           2   1.2790720878091817E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5789018435143536     
 Born           1   4.5723062782043813E-002
 Born           2   1.4669630354941955E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.153433409490619     
 Born           1   4.2523843258692531E-002
 Born           2   1.2790720877389010E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.154346003600232     
 Born           1   4.2523843258691379E-002
 Born           2   1.2790720877041485E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.153516482813686     
 Born           1   4.5723062782043307E-002
 Born           2   1.4669630354203461E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5788507456981451     
 Born           1   4.2523843258522515E-002
 Born           2   1.2790720877574929E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.154346003602466     
 Born           1   4.2523843258684781E-002
 Born           2   1.2790720879246381E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5779706402277753     
 Born           1   4.2523843258552879E-002
 Born           2   1.2790720875400290E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5789018435144690     
 Born           1   4.5723062782016995E-002
 Born           2   1.4669630355072333E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1218.9391399451565     
 Born           1   2.3160045488362355E-002
 Born           2   3.4497910953017627E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   123.04797454050217     
 Born           1   4.5723062782026376E-002
 Born           2   1.4669630353817594E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5788507456978707     
 Born           1   4.2523843258512488E-002
 Born           2   1.2790720877534564E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5779706402284797     
 Born           1   4.2523843258701670E-002
 Born           2   1.2790720876070679E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.154346003603976     
 Born           1   4.2523843258509816E-002
 Born           2   1.2790720878091817E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5789018435143536     
 Born           1   4.5723062782043813E-002
 Born           2   1.4669630354941955E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.153433409490619     
 Born           1   4.2523843258692531E-002
 Born           2   1.2790720877389010E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.154346003600232     
 Born           1   4.2523843258691379E-002
 Born           2   1.2790720877041485E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.153516482813686     
 Born           1   4.5723062782043307E-002
 Born           2   1.4669630354203461E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5788507456981451     
 Born           1   4.2523843258522515E-002
 Born           2   1.2790720877574929E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.154346003602466     
 Born           1   4.2523843258684781E-002
 Born           2   1.2790720879246381E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5779706402277753     
 Born           1   4.2523843258552879E-002
 Born           2   1.2790720875400290E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5789018435144690     
 Born           1   4.5723062782016995E-002
 Born           2   1.4669630355072333E-004
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   83.539548647627726     
 Born           1   2.1842446773084882E-002
 Born           2   3.2213128808738196E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   109.88003515500253     
 Born           1   4.4849360949540805E-002
 Born           2   1.4347845866952808E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5509777152762876     
 Born           1   4.1720109485099306E-002
 Born           2   1.2511275172310033E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5501020555535900     
 Born           1   4.1720109485295157E-002
 Born           2   1.2511275170247046E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.098620072310831     
 Born           1   4.1720109485112261E-002
 Born           2   1.2511275170308680E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5510283799358096     
 Born           1   4.4849360949556334E-002
 Born           2   1.4347845867039975E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.097711993902575     
 Born           1   4.1720109485281813E-002
 Born           2   1.2511275170205922E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.098620072307092     
 Born           1   4.1720109485296072E-002
 Born           2   1.2511275171407183E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.097794567364593     
 Born           1   4.4849360949555425E-002
 Born           2   1.4347845867435999E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5509777152765487     
 Born           1   4.1720109485108847E-002
 Born           2   1.2511275172381029E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.098620072309329     
 Born           1   4.1720109485296378E-002
 Born           2   1.2511275169696534E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5501020555529035     
 Born           1   4.1720109485108320E-002
 Born           2   1.2511275172593229E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5510283799359188     
 Born           1   4.4849360949581606E-002
 Born           2   1.4347845865662705E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1178.8252861966293     
 Born           1   2.1842446773084882E-002
 Born           2   3.2213128808738196E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   109.88003515500253     
 Born           1   4.4849360949540805E-002
 Born           2   1.4347845866952808E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5509777152762876     
 Born           1   4.1720109485099306E-002
 Born           2   1.2511275172310033E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5501020555535900     
 Born           1   4.1720109485295157E-002
 Born           2   1.2511275170247046E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.098620072310831     
 Born           1   4.1720109485112261E-002
 Born           2   1.2511275170308680E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5510283799358096     
 Born           1   4.4849360949556334E-002
 Born           2   1.4347845867039975E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.097711993902575     
 Born           1   4.1720109485281813E-002
 Born           2   1.2511275170205922E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.098620072307092     
 Born           1   4.1720109485296072E-002
 Born           2   1.2511275171407183E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.097794567364593     
 Born           1   4.4849360949555425E-002
 Born           2   1.4347845867435999E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5509777152765487     
 Born           1   4.1720109485108847E-002
 Born           2   1.2511275172381029E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.098620072309329     
 Born           1   4.1720109485296378E-002
 Born           2   1.2511275169696534E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5501020555529035     
 Born           1   4.1720109485108320E-002
 Born           2   1.2511275172593229E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5510283799359188     
 Born           1   4.4849360949581606E-002
 Born           2   1.4347845865662705E-004
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   96.094902921678994     
 Born           1   2.1417246974540134E-002
 Born           2   3.1480580351541580E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   105.83682902216202     
 Born           1   4.4535316246606164E-002
 Born           2   1.4235551744728114E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5374262185728531     
 Born           1   4.1430717591735756E-002
 Born           2   1.2413638276986919E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5365526682598984     
 Born           1   4.1430717591868026E-002
 Born           2   1.2413638279032765E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.071525247545983     
 Born           1   4.1430717591739274E-002
 Born           2   1.2413638276968019E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5374766768887023     
 Born           1   4.4535316246606664E-002
 Born           2   1.4235551743396207E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.070619278820248     
 Born           1   4.1430717591873840E-002
 Born           2   1.2413638279793442E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.071525247542256     
 Born           1   4.1430717591868477E-002
 Born           2   1.2413638279138616E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.070701647009418     
 Born           1   4.4535316246612132E-002
 Born           2   1.4235551743625076E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5374262185731151     
 Born           1   4.1430717591708972E-002
 Born           2   1.2413638279554323E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.071525247544484     
 Born           1   4.1430717591897384E-002
 Born           2   1.2413638279573939E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5365526682592066     
 Born           1   4.1430717591758155E-002
 Born           2   1.2413638276531516E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5374766768888071     
 Born           1   4.4535316246626128E-002
 Born           2   1.4235551742668474E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1165.3487519068913     
 Born           1   2.1417246974540134E-002
 Born           2   3.1480580351541580E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   105.83682902216202     
 Born           1   4.4535316246606164E-002
 Born           2   1.4235551744728114E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5374262185728531     
 Born           1   4.1430717591735756E-002
 Born           2   1.2413638276986919E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5365526682598984     
 Born           1   4.1430717591868026E-002
 Born           2   1.2413638279032765E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.071525247545983     
 Born           1   4.1430717591739274E-002
 Born           2   1.2413638276968019E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5374766768887023     
 Born           1   4.4535316246606664E-002
 Born           2   1.4235551743396207E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.070619278820248     
 Born           1   4.1430717591873840E-002
 Born           2   1.2413638279793442E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.071525247542256     
 Born           1   4.1430717591868477E-002
 Born           2   1.2413638279138616E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.070701647009418     
 Born           1   4.4535316246612132E-002
 Born           2   1.4235551743625076E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5374262185731151     
 Born           1   4.1430717591708972E-002
 Born           2   1.2413638279554323E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.071525247544484     
 Born           1   4.1430717591897384E-002
 Born           2   1.2413638279573939E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5365526682592066     
 Born           1   4.1430717591758155E-002
 Born           2   1.2413638276531516E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5374766768888071     
 Born           1   4.4535316246626128E-002
 Born           2   1.4235551742668474E-004
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   106.53231050421689     
 Born           1   2.1447459500424402E-002
 Born           2   3.1568727584374538E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   107.44015926528458     
 Born           1   4.4585254176530982E-002
 Born           2   1.4268855938753624E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5215693918195612     
 Born           1   4.1473951545757545E-002
 Born           2   1.2441807647090583E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5206981415298717     
 Born           1   4.1473951545897732E-002
 Born           2   1.2441807650792432E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.039816181551990     
 Born           1   4.1473951545756740E-002
 Born           2   1.2441807646463950E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5216196317996218     
 Born           1   4.4585254176505891E-002
 Born           2   1.4268855938278410E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.038912418541674     
 Born           1   4.1473951545919763E-002
 Born           2   1.2441807649651198E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.039816181548268     
 Born           1   4.1473951545912560E-002
 Born           2   1.2441807649008952E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.038994663499425     
 Born           1   4.4585254176507903E-002
 Born           2   1.4268855938029279E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5215693918198134     
 Born           1   4.1473951545762701E-002
 Born           2   1.2441807646850338E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.039816181550504     
 Born           1   4.1473951545916564E-002
 Born           2   1.2441807647656765E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5206981415291896     
 Born           1   4.1473951545735258E-002
 Born           2   1.2441807648234815E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5216196317997293     
 Born           1   4.4585254176521594E-002
 Born           2   1.4268855938411542E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1163.0272092406046     
 Born           1   2.1447459500424402E-002
 Born           2   3.1568727584374538E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   107.44015926528458     
 Born           1   4.4585254176530982E-002
 Born           2   1.4268855938753624E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5215693918195612     
 Born           1   4.1473951545757545E-002
 Born           2   1.2441807647090583E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5206981415298717     
 Born           1   4.1473951545897732E-002
 Born           2   1.2441807650792432E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.039816181551990     
 Born           1   4.1473951545756740E-002
 Born           2   1.2441807646463950E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5216196317996218     
 Born           1   4.4585254176505891E-002
 Born           2   1.4268855938278410E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.038912418541674     
 Born           1   4.1473951545919763E-002
 Born           2   1.2441807649651198E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.039816181548268     
 Born           1   4.1473951545912560E-002
 Born           2   1.2441807649008952E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.038994663499425     
 Born           1   4.4585254176507903E-002
 Born           2   1.4268855938029279E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5215693918198134     
 Born           1   4.1473951545762701E-002
 Born           2   1.2441807646850338E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.039816181550504     
 Born           1   4.1473951545916564E-002
 Born           2   1.2441807647656765E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5206981415291896     
 Born           1   4.1473951545735258E-002
 Born           2   1.2441807648234815E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5216196317997293     
 Born           1   4.4585254176521594E-002
 Born           2   1.4268855938411542E-004
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   108.93566114941872     
 Born           1   2.1502933230141845E-002
 Born           2   3.1729889701529376E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   110.39851972226366     
 Born           1   4.4677734878055417E-002
 Born           2   1.4329753745996468E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4933794066713189     
 Born           1   4.1554163144372894E-002
 Born           2   1.2493334018263069E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4925122459111089     
 Born           1   4.1554163144525119E-002
 Born           2   1.2493334017207991E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.983444377310125     
 Born           1   4.1554163144373761E-002
 Born           2   1.2493334018521580E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4934292592858549     
 Born           1   4.4677734878036043E-002
 Born           2   1.4329753748469767E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.982544537164175     
 Born           1   4.1554163144529928E-002
 Born           2   1.2493334017473046E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.983444377306416     
 Born           1   4.1554163144520755E-002
 Born           2   1.2493334017927167E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.982626562838359     
 Born           1   4.4677734878024011E-002
 Born           2   1.4329753749232156E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4933794066715764     
 Born           1   4.1554163144356088E-002
 Born           2   1.2493334018574750E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.983444377308633     
 Born           1   4.1554163144539406E-002
 Born           2   1.2493334016760944E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4925122459104276     
 Born           1   4.1554163144364685E-002
 Born           2   1.2493334019054021E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4934292592859633     
 Born           1   4.4677734878034732E-002
 Born           2   1.4329753747797756E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1158.9007323639798     
 Born           1   2.1502933230141845E-002
 Born           2   3.1729889701529376E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   110.39851972226366     
 Born           1   4.4677734878055417E-002
 Born           2   1.4329753745996468E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4933794066713189     
 Born           1   4.1554163144372894E-002
 Born           2   1.2493334018263069E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4925122459111089     
 Born           1   4.1554163144525119E-002
 Born           2   1.2493334017207991E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.983444377310125     
 Born           1   4.1554163144373761E-002
 Born           2   1.2493334018521580E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4934292592858549     
 Born           1   4.4677734878036043E-002
 Born           2   1.4329753748469767E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.982544537164175     
 Born           1   4.1554163144529928E-002
 Born           2   1.2493334017473046E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.983444377306416     
 Born           1   4.1554163144520755E-002
 Born           2   1.2493334017927167E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.982626562838359     
 Born           1   4.4677734878024011E-002
 Born           2   1.4329753749232156E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4933794066715764     
 Born           1   4.1554163144356088E-002
 Born           2   1.2493334018574750E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.983444377308633     
 Born           1   4.1554163144539406E-002
 Born           2   1.2493334016760944E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4925122459104276     
 Born           1   4.1554163144364685E-002
 Born           2   1.2493334019054021E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4934292592859633     
 Born           1   4.4677734878034732E-002
 Born           2   1.4329753747797756E-004
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   113.01462807266577     
 Born           1   2.1585379414138937E-002
 Born           2   3.1968245606331893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   114.84383243676896     
 Born           1   4.4817321206145087E-002
 Born           2   1.4419957212606966E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4534175438827228     
 Born           1   4.1675552431066347E-002
 Born           2   1.2569695797465309E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4525561816526746     
 Born           1   4.1675552431265118E-002
 Born           2   1.2569695793988202E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.903532249778975     
 Born           1   4.1675552431069518E-002
 Born           2   1.2569695798246320E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4534668491040073     
 Born           1   4.4817321206131619E-002
 Born           2   1.4419957213547270E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.902637974060028     
 Born           1   4.1675552431261434E-002
 Born           2   1.2569695794709874E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.903532249775299     
 Born           1   4.1675552431259123E-002
 Born           2   1.2569695795240529E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.902719688454384     
 Born           1   4.4817321206130828E-002
 Born           2   1.4419957213681960E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4534175438829839     
 Born           1   4.1675552431088156E-002
 Born           2   1.2569695793856805E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.903532249777511     
 Born           1   4.1675552431259588E-002
 Born           2   1.2569695795506362E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4525561816520041     
 Born           1   4.1675552431067041E-002
 Born           2   1.2569695796247523E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4534668491041138     
 Born           1   4.4817321206119108E-002
 Born           2   1.4419957214732417E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1153.0425124769984     
 Born           1   2.1585379414138937E-002
 Born           2   3.1968245606331893E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   114.84383243676896     
 Born           1   4.4817321206145087E-002
 Born           2   1.4419957212606966E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4534175438827228     
 Born           1   4.1675552431066347E-002
 Born           2   1.2569695797465309E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4525561816526746     
 Born           1   4.1675552431265118E-002
 Born           2   1.2569695793988202E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.903532249778975     
 Born           1   4.1675552431069518E-002
 Born           2   1.2569695798246320E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4534668491040073     
 Born           1   4.4817321206131619E-002
 Born           2   1.4419957213547270E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.902637974060028     
 Born           1   4.1675552431261434E-002
 Born           2   1.2569695794709874E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.903532249775299     
 Born           1   4.1675552431259123E-002
 Born           2   1.2569695795240529E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.902719688454384     
 Born           1   4.4817321206130828E-002
 Born           2   1.4419957213681960E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4534175438829839     
 Born           1   4.1675552431088156E-002
 Born           2   1.2569695793856805E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.903532249777511     
 Born           1   4.1675552431259588E-002
 Born           2   1.2569695795506362E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4525561816520041     
 Born           1   4.1675552431067041E-002
 Born           2   1.2569695796247523E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4534668491041138     
 Born           1   4.4817321206119108E-002
 Born           2   1.4419957214732417E-004
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   119.03690200931294     
 Born           1   2.1696683945944588E-002
 Born           2   3.2289037533687037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   120.97614228387438     
 Born           1   4.5010624452903540E-002
 Born           2   1.4541960755240315E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4024783153251281     
 Born           1   4.1844202515639833E-002
 Born           2   1.2673046423366562E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4016243464899691     
 Born           1   4.1844202515828995E-002
 Born           2   1.2673046423829427E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.801668611548635     
 Born           1   4.1844202515649576E-002
 Born           2   1.2673046423074765E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4025269257428095     
 Born           1   4.5010624452905455E-002
 Born           2   1.4541960755653903E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.800781434439870     
 Born           1   4.1844202515824422E-002
 Born           2   1.2673046422496980E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.801668611544974     
 Born           1   4.1844202515811529E-002
 Born           2   1.2673046424900485E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.800862751380341     
 Born           1   4.5010624452899752E-002
 Born           2   1.4541960756676205E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4024783153253901     
 Born           1   4.1844202515657396E-002
 Born           2   1.2673046424448777E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.801668611547194     
 Born           1   4.1844202515833089E-002
 Born           2   1.2673046422300246E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4016243464893199     
 Born           1   4.1844202515643483E-002
 Born           2   1.2673046423436159E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4025269257429178     
 Born           1   4.5010624452894450E-002
 Born           2   1.4541960756410426E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1145.5304331451628     
 Born           1   2.1696683945944588E-002
 Born           2   3.2289037533687037E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   120.97614228387438     
 Born           1   4.5010624452903540E-002
 Born           2   1.4541960755240315E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4024783153251281     
 Born           1   4.1844202515639833E-002
 Born           2   1.2673046423366562E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4016243464899691     
 Born           1   4.1844202515828995E-002
 Born           2   1.2673046423829427E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.801668611548635     
 Born           1   4.1844202515649576E-002
 Born           2   1.2673046423074765E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4025269257428095     
 Born           1   4.5010624452905455E-002
 Born           2   1.4541960755653903E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.800781434439870     
 Born           1   4.1844202515824422E-002
 Born           2   1.2673046422496980E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.801668611544974     
 Born           1   4.1844202515811529E-002
 Born           2   1.2673046424900485E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.800862751380341     
 Born           1   4.5010624452899752E-002
 Born           2   1.4541960756676205E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4024783153253901     
 Born           1   4.1844202515657396E-002
 Born           2   1.2673046424448777E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.801668611547194     
 Born           1   4.1844202515833089E-002
 Born           2   1.2673046422300246E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4016243464893199     
 Born           1   4.1844202515643483E-002
 Born           2   1.2673046423436159E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4025269257429178     
 Born           1   4.5010624452894450E-002
 Born           2   1.4541960756410426E-004
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   127.34927871420324     
 Born           1   2.1838050422900407E-002
 Born           2   3.2697384615926634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   129.07443666517759     
 Born           1   4.5266366554740672E-002
 Born           2   1.4699092914087175E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3442055392142818     
 Born           1   4.2068131625837168E-002
 Born           2   1.2806257841535586E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3407117875295320     
 Born           1   4.2068131626011515E-002
 Born           2   1.2806257842504603E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.694993959943227     
 Born           1   4.2068131625841811E-002
 Born           2   1.2806257842161236E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3507884292191834     
 Born           1   4.5266366554715831E-002
 Born           2   1.4699092911594214E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.678964894258483     
 Born           1   4.2068131626000468E-002
 Born           2   1.2806257844334522E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.694993959937269     
 Born           1   4.2068131626018787E-002
 Born           2   1.2806257842409589E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.679045734976729     
 Born           1   4.5266366554713229E-002
 Born           2   1.4699092913653247E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3442055392145136     
 Born           1   4.2068131625825449E-002
 Born           2   1.2806257842633447E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.694993959945155     
 Born           1   4.2068131626016386E-002
 Born           2   1.2806257841655033E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3407117875289059     
 Born           1   4.2068131625826004E-002
 Born           2   1.2806257841706088E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3507884292195023     
 Born           1   4.5266366554716886E-002
 Born           2   1.4699092915584344E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1136.4067536622392     
 Born           1   2.1838050422900407E-002
 Born           2   3.2697384615926634E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   129.07443666517759     
 Born           1   4.5266366554740672E-002
 Born           2   1.4699092914087175E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.3442055392142818     
 Born           1   4.2068131625837168E-002
 Born           2   1.2806257841535586E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3407117875295320     
 Born           1   4.2068131626011515E-002
 Born           2   1.2806257842504603E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.694993959943227     
 Born           1   4.2068131625841811E-002
 Born           2   1.2806257842161236E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.3507884292191834     
 Born           1   4.5266366554715831E-002
 Born           2   1.4699092911594214E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.678964894258483     
 Born           1   4.2068131626000468E-002
 Born           2   1.2806257844334522E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.694993959937269     
 Born           1   4.2068131626018787E-002
 Born           2   1.2806257842409589E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.679045734976729     
 Born           1   4.5266366554713229E-002
 Born           2   1.4699092913653247E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.3442055392145136     
 Born           1   4.2068131625825449E-002
 Born           2   1.2806257842633447E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.694993959945155     
 Born           1   4.2068131626016386E-002
 Born           2   1.2806257841655033E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3407117875289059     
 Born           1   4.2068131625826004E-002
 Born           2   1.2806257841706088E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.3507884292195023     
 Born           1   4.5266366554716886E-002
 Born           2   1.4699092915584344E-004
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   138.38949994726437     
 Born           1   2.2008407225713674E-002
 Born           2   3.3195929121797826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   139.50721710334548     
 Born           1   4.5595433404797742E-002
 Born           2   1.4895568534494343E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3578309438811864     
 Born           1   4.2357336314653694E-002
 Born           2   1.2972964202742965E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2709761245174942     
 Born           1   4.2357336314832510E-002
 Born           2   1.2972964201818246E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.722307306155155     
 Born           1   4.2357336314664609E-002
 Born           2   1.2972964200670139E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3644763714483226     
 Born           1   4.5595433404815991E-002
 Born           2   1.4895568535755634E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.539503449663052     
 Born           1   4.2357336314834647E-002
 Born           2   1.2972964201094249E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.722307306149185     
 Born           1   4.2357336314835410E-002
 Born           2   1.2972964202115784E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.539583744129459     
 Born           1   4.5595433404821098E-002
 Born           2   1.4895568535293815E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3578309438814280     
 Born           1   4.2357336314651904E-002
 Born           2   1.2972964203872159E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.722307306157113     
 Born           1   4.2357336314834119E-002
 Born           2   1.2972964201388314E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2709761245168840     
 Born           1   4.2357336314656512E-002
 Born           2   1.2972964203050019E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3644763714486512     
 Born           1   4.5595433404814902E-002
 Born           2   1.4895568536298673E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1125.6120195611395     
 Born           1   2.2008407225713674E-002
 Born           2   3.3195929121797826E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   139.50721710334548     
 Born           1   4.5595433404797742E-002
 Born           2   1.4895568534494343E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.3578309438811864     
 Born           1   4.2357336314653694E-002
 Born           2   1.2972964202742965E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2709761245174942     
 Born           1   4.2357336314832510E-002
 Born           2   1.2972964201818246E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.722307306155155     
 Born           1   4.2357336314664609E-002
 Born           2   1.2972964200670139E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.3644763714483226     
 Born           1   4.5595433404815991E-002
 Born           2   1.4895568535755634E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.539503449663052     
 Born           1   4.2357336314834647E-002
 Born           2   1.2972964201094249E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.722307306149185     
 Born           1   4.2357336314835410E-002
 Born           2   1.2972964202115784E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.539583744129459     
 Born           1   4.5595433404821098E-002
 Born           2   1.4895568535293815E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.3578309438814280     
 Born           1   4.2357336314651904E-002
 Born           2   1.2972964203872159E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.722307306157113     
 Born           1   4.2357336314834119E-002
 Born           2   1.2972964201388314E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2709761245168840     
 Born           1   4.2357336314656512E-002
 Born           2   1.2972964203050019E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.3644763714486512     
 Born           1   4.5595433404814902E-002
 Born           2   1.4895568536298673E-004
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   152.69093224087379     
 Born           1   2.2201552494626325E-002
 Born           2   3.3780408326754975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   152.73701489389998     
 Born           1   4.6010917104044161E-002
 Born           2   1.5136544893331054E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3771720443566364     
 Born           1   4.2723823046511823E-002
 Born           2   1.3177608564452547E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1936872978346234     
 Born           1   4.2723823046695607E-002
 Born           2   1.3177608563345576E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.761067252159755     
 Born           1   4.2723823046501713E-002
 Born           2   1.3177608564662508E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3838952178384627     
 Born           1   4.6010917104029256E-002
 Born           2   1.5136544894946532E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.384936820575588     
 Born           1   4.2723823046711469E-002
 Born           2   1.3177608562127681E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.761067252153724     
 Born           1   4.2723823046704620E-002
 Born           2   1.3177608562612588E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.385016508417213     
 Born           1   4.6010917104029270E-002
 Born           2   1.5136544896447067E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3771720443568682     
 Born           1   4.2723823046506813E-002
 Born           2   1.3177608564076508E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.761067252161753     
 Born           1   4.2723823046702233E-002
 Born           2   1.3177608563035126E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1936872978340354     
 Born           1   4.2723823046525909E-002
 Born           2   1.3177608562914771E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3838952178387851     
 Born           1   4.6010917104034710E-002
 Born           2   1.5136544894972103E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1112.8776231687157     
 Born           1   2.2201552494626325E-002
 Born           2   3.3780408326754975E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   152.73701489389998     
 Born           1   4.6010917104044161E-002
 Born           2   1.5136544893331054E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.3771720443566364     
 Born           1   4.2723823046511823E-002
 Born           2   1.3177608564452547E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1936872978346234     
 Born           1   4.2723823046695607E-002
 Born           2   1.3177608563345576E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.761067252159755     
 Born           1   4.2723823046501713E-002
 Born           2   1.3177608564662508E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.3838952178384627     
 Born           1   4.6010917104029256E-002
 Born           2   1.5136544894946532E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.384936820575588     
 Born           1   4.2723823046711469E-002
 Born           2   1.3177608562127681E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.761067252153724     
 Born           1   4.2723823046704620E-002
 Born           2   1.3177608562612588E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.385016508417213     
 Born           1   4.6010917104029270E-002
 Born           2   1.5136544896447067E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.3771720443568682     
 Born           1   4.2723823046506813E-002
 Born           2   1.3177608564076508E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.761067252161753     
 Born           1   4.2723823046702233E-002
 Born           2   1.3177608563035126E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1936872978340354     
 Born           1   4.2723823046525909E-002
 Born           2   1.3177608562914771E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.3838952178387851     
 Born           1   4.6010917104034710E-002
 Born           2   1.5136544894972103E-004
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   170.86386222181028     
 Born           1   2.2401213000354546E-002
 Born           2   3.4431644885403761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   169.30438681554330     
 Born           1   4.6528118504617605E-002
 Born           2   1.5428171788775709E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4037683422023335     
 Born           1   4.3181601674377394E-002
 Born           2   1.3425484012662955E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1101600202388440     
 Born           1   4.3181601674565230E-002
 Born           2   1.3425484011798266E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.814355188345015     
 Born           1   4.3181601674385513E-002
 Born           2   1.3425484012571511E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4105868572536382     
 Born           1   4.6528118504617973E-002
 Born           2   1.5428171790825526E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.217894270181185     
 Born           1   4.3181601674564384E-002
 Born           2   1.3425484012148214E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.814355188338912     
 Born           1   4.3181601674564710E-002
 Born           2   1.3425484011322732E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.217973300910797     
 Born           1   4.6528118504616953E-002
 Born           2   1.5428171789565344E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4037683422025724     
 Born           1   4.3181601674388434E-002
 Born           2   1.3425484012357926E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.814355188347047     
 Born           1   4.3181601674581259E-002
 Born           2   1.3425484014009819E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1101600202382862     
 Born           1   4.3181601674392611E-002
 Born           2   1.3425484012110747E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4105868572539642     
 Born           1   4.6528118504621518E-002
 Born           2   1.5428171790387798E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1097.5570652074205     
 Born           1   2.2401213000354546E-002
 Born           2   3.4431644885403761E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   169.30438681554330     
 Born           1   4.6528118504617605E-002
 Born           2   1.5428171788775709E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4037683422023335     
 Born           1   4.3181601674377394E-002
 Born           2   1.3425484012662955E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1101600202388440     
 Born           1   4.3181601674565230E-002
 Born           2   1.3425484011798266E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.814355188345015     
 Born           1   4.3181601674385513E-002
 Born           2   1.3425484012571511E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4105868572536382     
 Born           1   4.6528118504617973E-002
 Born           2   1.5428171790825526E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.217894270181185     
 Born           1   4.3181601674564384E-002
 Born           2   1.3425484012148214E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.814355188338912     
 Born           1   4.3181601674564710E-002
 Born           2   1.3425484011322732E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.217973300910797     
 Born           1   4.6528118504616953E-002
 Born           2   1.5428171789565344E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4037683422025724     
 Born           1   4.3181601674388434E-002
 Born           2   1.3425484012357926E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.814355188347047     
 Born           1   4.3181601674581259E-002
 Born           2   1.3425484014009819E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1101600202382862     
 Born           1   4.3181601674392611E-002
 Born           2   1.3425484012110747E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4105868572539642     
 Born           1   4.6528118504621518E-002
 Born           2   1.5428171790387798E-004
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   193.51940085587688     
 Born           1   2.2573007321342521E-002
 Born           2   3.5101913456938550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   189.76121965149045     
 Born           1   4.7164454643793631E-002
 Born           2   1.5777615116923380E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4393288138561182     
 Born           1   4.3746589799950358E-002
 Born           2   1.3722751389915849E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0216603636172295     
 Born           1   4.3746589800113332E-002
 Born           2   1.3722751390954553E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.885591805618155     
 Born           1   4.3746589799941539E-002
 Born           2   1.3722751391729508E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4462630042125504     
 Born           1   4.7164454643782036E-002
 Born           2   1.5777615119313677E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.040907808653168     
 Born           1   4.3746589800122276E-002
 Born           2   1.3722751390710553E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.885591805611975     
 Born           1   4.3746589800117870E-002
 Born           2   1.3722751390649697E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.040986140762751     
 Born           1   4.7164454643787365E-002
 Born           2   1.5777615119293801E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4393288138563491     
 Born           1   4.3746589799941588E-002
 Born           2   1.3722751390512897E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.885591805620237     
 Born           1   4.3746589800117530E-002
 Born           2   1.3722751391200227E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0216603636166948     
 Born           1   4.3746589799928730E-002
 Born           2   1.3722751392518251E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4462630042128835     
 Born           1   4.7164454643779365E-002
 Born           2   1.5777615119385603E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1078.3806461619367     
 Born           1   2.2573007321342521E-002
 Born           2   3.5101913456938550E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   189.76121965149045     
 Born           1   4.7164454643793631E-002
 Born           2   1.5777615116923380E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4393288138561182     
 Born           1   4.3746589799950358E-002
 Born           2   1.3722751389915849E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0216603636172295     
 Born           1   4.3746589800113332E-002
 Born           2   1.3722751390954553E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.885591805618155     
 Born           1   4.3746589799941539E-002
 Born           2   1.3722751391729508E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4462630042125504     
 Born           1   4.7164454643782036E-002
 Born           2   1.5777615119313677E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.040907808653168     
 Born           1   4.3746589800122276E-002
 Born           2   1.3722751390710553E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.885591805611975     
 Born           1   4.3746589800117870E-002
 Born           2   1.3722751390649697E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.040986140762751     
 Born           1   4.7164454643787365E-002
 Born           2   1.5777615119293801E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4393288138563491     
 Born           1   4.3746589799941588E-002
 Born           2   1.3722751390512897E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.885591805620237     
 Born           1   4.3746589800117530E-002
 Born           2   1.3722751391200227E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0216603636166948     
 Born           1   4.3746589799928730E-002
 Born           2   1.3722751392518251E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4462630042128835     
 Born           1   4.7164454643779365E-002
 Born           2   1.5777615119385603E-004
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   221.07606289842903     
 Born           1   2.2652924965589689E-002
 Born           2   3.5694233240789462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   214.49995429537938     
 Born           1   4.7939171251905888E-002
 Born           2   1.6193015826315143E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4856852121059099     
 Born           1   4.4436336319392596E-002
 Born           2   1.4076400760620043E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9292726236400899     
 Born           1   4.4436336319613842E-002
 Born           2   1.4076400759418793E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.978443661739449     
 Born           1   4.4436336319391048E-002
 Born           2   1.4076400761284727E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4927584637514046     
 Born           1   4.7939171251901190E-002
 Born           2   1.6193015827728767E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8561459757793468     
 Born           1   4.4436336319622904E-002
 Born           2   1.4076400758943186E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.978443661733184     
 Born           1   4.4436336319612212E-002
 Born           2   1.4076400759077047E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8562235739828505     
 Born           1   4.7939171251901898E-002
 Born           2   1.6193015827127425E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4856852121061515     
 Born           1   4.4436336319417201E-002
 Born           2   1.4076400761750684E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.978443661741597     
 Born           1   4.4436336319588203E-002
 Born           2   1.4076400761044202E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9292726236395792     
 Born           1   4.4436336319411643E-002
 Born           2   1.4076400759487263E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4927584637517395     
 Born           1   4.7939171251897568E-002
 Born           2   1.6193015825865316E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1053.1602199906754     
 Born           1   2.2652924965589689E-002
 Born           2   3.5694233240789462E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   214.49995429537938     
 Born           1   4.7939171251905888E-002
 Born           2   1.6193015826315143E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4856852121059099     
 Born           1   4.4436336319392596E-002
 Born           2   1.4076400760620043E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9292726236400899     
 Born           1   4.4436336319613842E-002
 Born           2   1.4076400759418793E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.978443661739449     
 Born           1   4.4436336319391048E-002
 Born           2   1.4076400761284727E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4927584637514046     
 Born           1   4.7939171251901190E-002
 Born           2   1.6193015827728767E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.8561459757793468     
 Born           1   4.4436336319622904E-002
 Born           2   1.4076400758943186E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.978443661733184     
 Born           1   4.4436336319612212E-002
 Born           2   1.4076400759077047E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.8562235739828505     
 Born           1   4.7939171251901898E-002
 Born           2   1.6193015827127425E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4856852121061515     
 Born           1   4.4436336319417201E-002
 Born           2   1.4076400761750684E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.978443661741597     
 Born           1   4.4436336319588203E-002
 Born           2   1.4076400761044202E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9292726236395792     
 Born           1   4.4436336319411643E-002
 Born           2   1.4076400759487263E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4927584637517395     
 Born           1   4.7939171251897568E-002
 Born           2   1.6193015825865316E-004
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   253.37449625930662     
 Born           1   2.2535221317717177E-002
 Born           2   3.6037988420404241E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   243.41217908528216     
 Born           1   4.8872687248556458E-002
 Born           2   1.6683316419061758E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5447060275322748     
 Born           1   4.5269405461668993E-002
 Born           2   1.4494098100773170E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8337068083763644     
 Born           1   4.5269405461883711E-002
 Born           2   1.4494098101988740E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.096651011064692     
 Born           1   4.5269405461657607E-002
 Born           2   1.4494098100787460E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5519449997278612     
 Born           1   4.8872687248544600E-002
 Born           2   1.6683316420255004E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6650289070971915     
 Born           1   4.5269405461874045E-002
 Born           2   1.4494098101118443E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.096651011058306     
 Born           1   4.5269405461877479E-002
 Born           2   1.4494098102294306E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6651057366288402     
 Born           1   4.8872687248549533E-002
 Born           2   1.6683316419493799E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5447060275325164     
 Born           1   4.5269405461693953E-002
 Born           2   1.4494098099669729E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.096651011066873     
 Born           1   4.5269405461876591E-002
 Born           2   1.4494098101063577E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8337068083758732     
 Born           1   4.5269405461686583E-002
 Born           2   1.4494098099931887E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5519449997281960     
 Born           1   4.8872687248571280E-002
 Born           2   1.6683316419713483E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1018.6101038802434     
 Born           1   2.2535221317717177E-002
 Born           2   3.6037988420404241E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   243.41217908528216     
 Born           1   4.8872687248556458E-002
 Born           2   1.6683316419061758E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5447060275322748     
 Born           1   4.5269405461668993E-002
 Born           2   1.4494098100773170E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.8337068083763644     
 Born           1   4.5269405461883711E-002
 Born           2   1.4494098101988740E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.096651011064692     
 Born           1   4.5269405461657607E-002
 Born           2   1.4494098100787460E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5519449997278612     
 Born           1   4.8872687248544600E-002
 Born           2   1.6683316420255004E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.6650289070971915     
 Born           1   4.5269405461874045E-002
 Born           2   1.4494098101118443E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.096651011058306     
 Born           1   4.5269405461877479E-002
 Born           2   1.4494098102294306E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.6651057366288402     
 Born           1   4.8872687248549533E-002
 Born           2   1.6683316419493799E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5447060275325164     
 Born           1   4.5269405461693953E-002
 Born           2   1.4494098099669729E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.096651011066873     
 Born           1   4.5269405461876591E-002
 Born           2   1.4494098101063577E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.8337068083758732     
 Born           1   4.5269405461686583E-002
 Born           2   1.4494098099931887E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5519449997281960     
 Born           1   4.8872687248571280E-002
 Born           2   1.6683316419713483E-004
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   289.09934290165768     
 Born           1   2.2071350344212867E-002
 Born           2   3.5878736985671910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   275.37544360043501     
 Born           1   4.9985282161425761E-002
 Born           2   1.7257838804657927E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6181430237067556     
 Born           1   4.6264156824990715E-002
 Born           2   1.4983817119563973E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8679343129809922     
 Born           1   4.6264156825240245E-002
 Born           2   1.4983817119169093E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.243720679574050     
 Born           1   4.6264156824974263E-002
 Born           2   1.4983817120299361E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6255776746559674     
 Born           1   4.9985282161437661E-002
 Born           2   1.7257838803466337E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7392723502160390     
 Born           1   4.6264156825237455E-002
 Born           2   1.4983817119212602E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.243720679567534     
 Born           1   4.6264156825217423E-002
 Born           2   1.4983817118685111E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7333776118015045     
 Born           1   4.9985282161444371E-002
 Born           2   1.7257838802964338E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6181430237070025     
 Born           1   4.6264156825006411E-002
 Born           2   1.4983817121398690E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.243720679576345     
 Born           1   4.6264156825217166E-002
 Born           2   1.4983817121004247E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8679343129755273     
 Born           1   4.6264156825003573E-002
 Born           2   1.4983817118971495E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6255776746563093     
 Born           1   4.9985282161438133E-002
 Born           2   1.7257838803736328E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   970.74354071309938     
 Born           1   2.2071350344212867E-002
 Born           2   3.5878736985671910E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   275.37544360043501     
 Born           1   4.9985282161425761E-002
 Born           2   1.7257838804657927E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6181430237067556     
 Born           1   4.6264156824990715E-002
 Born           2   1.4983817119563973E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.8679343129809922     
 Born           1   4.6264156825240245E-002
 Born           2   1.4983817119169093E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.243720679574050     
 Born           1   4.6264156824974263E-002
 Born           2   1.4983817120299361E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6255776746559674     
 Born           1   4.9985282161437661E-002
 Born           2   1.7257838803466337E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.7392723502160390     
 Born           1   4.6264156825237455E-002
 Born           2   1.4983817119212602E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.243720679567534     
 Born           1   4.6264156825217423E-002
 Born           2   1.4983817118685111E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.7333776118015045     
 Born           1   4.9985282161444371E-002
 Born           2   1.7257838802964338E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6181430237070025     
 Born           1   4.6264156825006411E-002
 Born           2   1.4983817121398690E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.243720679576345     
 Born           1   4.6264156825217166E-002
 Born           2   1.4983817121004247E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.8679343129755273     
 Born           1   4.6264156825003573E-002
 Born           2   1.4983817118971495E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6255776746563093     
 Born           1   4.9985282161438133E-002
 Born           2   1.7257838803736328E-004
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   325.30380133119405     
 Born           1   2.1103320665575742E-002
 Born           2   3.4922417557009553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   307.83092165443446     
 Born           1   5.1294666333931545E-002
 Born           2   1.7925423204104141E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7073668223379546     
 Born           1   4.7436501341257695E-002
 Born           2   1.5553092580355819E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9452710068488015     
 Born           1   4.7436501341488829E-002
 Born           2   1.5553092580929565E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.422396864294203     
 Born           1   4.7436501341262802E-002
 Born           2   1.5553092580954223E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7150300639867444     
 Born           1   5.1294666333898259E-002
 Born           2   1.7925423205070886E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8940928720686792     
 Born           1   4.7436501341481058E-002
 Born           2   1.5553092581089691E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.422396864287521     
 Born           1   4.7436501341476194E-002
 Born           2   1.5553092581283915E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8879830792367809     
 Born           1   5.1294666333910117E-002
 Born           2   1.7925423204265056E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7073668223382024     
 Born           1   4.7436501341247848E-002
 Born           2   1.5553092581157269E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.422396864296584     
 Born           1   4.7436501341497170E-002
 Born           2   1.5553092580600323E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9452710068431118     
 Born           1   4.7436501341249354E-002
 Born           2   1.5553092580746002E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7150300639870908     
 Born           1   5.1294666333924606E-002
 Born           2   1.7925423203989671E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   906.55435306735853     
 Born           1   2.1103320665575742E-002
 Born           2   3.4922417557009553E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   307.83092165443446     
 Born           1   5.1294666333931545E-002
 Born           2   1.7925423204104141E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7073668223379546     
 Born           1   4.7436501341257695E-002
 Born           2   1.5553092580355819E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9452710068488015     
 Born           1   4.7436501341488829E-002
 Born           2   1.5553092580929565E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.422396864294203     
 Born           1   4.7436501341262802E-002
 Born           2   1.5553092580954223E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7150300639867444     
 Born           1   5.1294666333898259E-002
 Born           2   1.7925423205070886E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.8940928720686792     
 Born           1   4.7436501341481058E-002
 Born           2   1.5553092581089691E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.422396864287521     
 Born           1   4.7436501341476194E-002
 Born           2   1.5553092581283915E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.8879830792367809     
 Born           1   5.1294666333910117E-002
 Born           2   1.7925423204265056E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7073668223382024     
 Born           1   4.7436501341247848E-002
 Born           2   1.5553092581157269E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.422396864296584     
 Born           1   4.7436501341497170E-002
 Born           2   1.5553092580600323E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9452710068431118     
 Born           1   4.7436501341249354E-002
 Born           2   1.5553092580746002E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7150300639870908     
 Born           1   5.1294666333924606E-002
 Born           2   1.7925423203989671E-004
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   357.77034318710236     
 Born           1   1.9547062006305942E-002
 Born           2   3.2968640713243237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   337.10149323145521     
 Born           1   5.2811753898613881E-002
 Born           2   1.8692837119838076E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8129295144471360     
 Born           1   4.8796014155778479E-002
 Born           2   1.6207645245558213E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0367679845851621     
 Born           1   4.8796014156015900E-002
 Born           2   1.6207645245051223E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.633785699908650     
 Born           1   4.8796014155768855E-002
 Born           2   1.6207645245926045E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8208562115466496     
 Born           1   5.2811753898638680E-002
 Born           2   1.8692837117702943E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.077255172355699     
 Born           1   4.8796014156016997E-002
 Born           2   1.6207645246336410E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.633785699901788     
 Born           1   4.8796014155997020E-002
 Born           2   1.6207645246331864E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.070898504059322     
 Born           1   5.2811753898635738E-002
 Born           2   1.8692837117368136E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8129295144473820     
 Born           1   4.8796014155771353E-002
 Born           2   1.6207645246705965E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.633785699911144     
 Born           1   4.8796014156006852E-002
 Born           2   1.6207645246482864E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0367679845792086     
 Born           1   4.8796014155775370E-002
 Born           2   1.6207645245813990E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8208562115470013     
 Born           1   5.2811753898626010E-002
 Born           2   1.8692837117932574E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   827.02948325750526     
 Born           1   1.9547062006305942E-002
 Born           2   3.2968640713243237E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   337.10149323145521     
 Born           1   5.2811753898613881E-002
 Born           2   1.8692837119838076E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8129295144471360     
 Born           1   4.8796014155778479E-002
 Born           2   1.6207645245558213E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0367679845851621     
 Born           1   4.8796014156015900E-002
 Born           2   1.6207645245051223E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.633785699908650     
 Born           1   4.8796014155768855E-002
 Born           2   1.6207645245926045E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8208562115466496     
 Born           1   5.2811753898638680E-002
 Born           2   1.8692837117702943E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.077255172355699     
 Born           1   4.8796014156016997E-002
 Born           2   1.6207645246336410E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.633785699901788     
 Born           1   4.8796014155997020E-002
 Born           2   1.6207645246331864E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.070898504059322     
 Born           1   5.2811753898635738E-002
 Born           2   1.8692837117368136E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8129295144473820     
 Born           1   4.8796014155771353E-002
 Born           2   1.6207645246705965E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.633785699911144     
 Born           1   4.8796014156006852E-002
 Born           2   1.6207645246482864E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0367679845792086     
 Born           1   4.8796014155775370E-002
 Born           2   1.6207645245813990E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8208562115470013     
 Born           1   5.2811753898626010E-002
 Born           2   1.8692837117932574E-004
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   382.70304962905482     
 Born           1   1.7482915894623179E-002
 Born           2   3.0074903997321221E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   359.88638911574287     
 Born           1   5.4533762090376720E-002
 Born           2   1.9562058633523969E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9338792456654987     
 Born           1   5.0339610337580470E-002
 Born           2   1.6949039666635547E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1416007556691845     
 Born           1   5.0339610337826052E-002
 Born           2   1.6949039667172930E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.875983345407025     
 Born           1   5.0339610337590254E-002
 Born           2   1.6949039666210630E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9421041308892271     
 Born           1   5.4533762090363487E-002
 Born           2   1.9562058633131962E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.287110626702329     
 Born           1   5.0339610337849242E-002
 Born           2   1.6949039666886768E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.875983345399950     
 Born           1   5.0339610337845113E-002
 Born           2   1.6949039666394443E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.280474995567070     
 Born           1   5.4533762090378211E-002
 Born           2   1.9562058632245231E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9338792456657687     
 Born           1   5.0339610337581241E-002
 Born           2   1.6949039665734489E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.875983345409651     
 Born           1   5.0339610337832630E-002
 Born           2   1.6949039666839592E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1416007556629344     
 Born           1   5.0339610337585293E-002
 Born           2   1.6949039667986225E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9421041308895903     
 Born           1   5.4533762090398979E-002
 Born           2   1.9562058632359498E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   739.28524993072665     
 Born           1   1.7482915894623179E-002
 Born           2   3.0074903997321221E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   359.88638911574287     
 Born           1   5.4533762090376720E-002
 Born           2   1.9562058633523969E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.9338792456654987     
 Born           1   5.0339610337580470E-002
 Born           2   1.6949039666635547E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1416007556691845     
 Born           1   5.0339610337826052E-002
 Born           2   1.6949039667172930E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.875983345407025     
 Born           1   5.0339610337590254E-002
 Born           2   1.6949039666210630E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.9421041308892271     
 Born           1   5.4533762090363487E-002
 Born           2   1.9562058633131962E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.287110626702329     
 Born           1   5.0339610337849242E-002
 Born           2   1.6949039666886768E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.875983345399950     
 Born           1   5.0339610337845113E-002
 Born           2   1.6949039666394443E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.280474995567070     
 Born           1   5.4533762090378211E-002
 Born           2   1.9562058632245231E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.9338792456657687     
 Born           1   5.0339610337581241E-002
 Born           2   1.6949039665734489E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.875983345409651     
 Born           1   5.0339610337832630E-002
 Born           2   1.6949039666839592E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1416007556629344     
 Born           1   5.0339610337585293E-002
 Born           2   1.6949039667986225E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.9421041308895903     
 Born           1   5.4533762090398979E-002
 Born           2   1.9562058632359498E-004
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   398.69444198016487     
 Born           1   1.5154435215146407E-002
 Born           2   2.6585277235588914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   374.94980689178556     
 Born           1   5.6433829265005682E-002
 Born           2   2.0526019433898728E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0667696260064483     
 Born           1   5.2042060545293360E-002
 Born           2   1.7771021630973922E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2567832944406456     
 Born           1   5.2042060545544326E-002
 Born           2   1.7771021631588925E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.142093153352340     
 Born           1   5.2042060545296871E-002
 Born           2   1.7771021630800558E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0753235647818329     
 Born           1   5.6433829264999597E-002
 Born           2   2.0526019432883544E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.517685611073372     
 Born           1   5.2042060545544278E-002
 Born           2   1.7771021632268563E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.142093153345032     
 Born           1   5.2042060545552993E-002
 Born           2   1.7771021631158153E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.510741764766831     
 Born           1   5.6433829264999617E-002
 Born           2   2.0526019433390658E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0667696260067068     
 Born           1   5.2042060545285179E-002
 Born           2   1.7771021630895150E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.142093153355065     
 Born           1   5.2042060545556802E-002
 Born           2   1.7771021632260981E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2567832944340722     
 Born           1   5.2042060545291279E-002
 Born           2   1.7771021631205584E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0753235647822024     
 Born           1   5.6433829265006862E-002
 Born           2   2.0526019433810593E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   654.87555962951194     
 Born           1   1.5154435215146407E-002
 Born           2   2.6585277235588914E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   374.94980689178556     
 Born           1   5.6433829265005682E-002
 Born           2   2.0526019433898728E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.0667696260064483     
 Born           1   5.2042060545293360E-002
 Born           2   1.7771021630973922E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2567832944406456     
 Born           1   5.2042060545544326E-002
 Born           2   1.7771021631588925E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.142093153352340     
 Born           1   5.2042060545296871E-002
 Born           2   1.7771021630800558E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.0753235647818329     
 Born           1   5.6433829264999597E-002
 Born           2   2.0526019432883544E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.517685611073372     
 Born           1   5.2042060545544278E-002
 Born           2   1.7771021632268563E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.142093153345032     
 Born           1   5.2042060545552993E-002
 Born           2   1.7771021631158153E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.510741764766831     
 Born           1   5.6433829264999617E-002
 Born           2   2.0526019433390658E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.0667696260067068     
 Born           1   5.2042060545285179E-002
 Born           2   1.7771021630895150E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.142093153355065     
 Born           1   5.2042060545556802E-002
 Born           2   1.7771021632260981E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2567832944340722     
 Born           1   5.2042060545291279E-002
 Born           2   1.7771021631205584E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.0753235647822024     
 Born           1   5.6433829265006862E-002
 Born           2   2.0526019433810593E-004
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   407.01544998524520     
 Born           1   1.2852252473405381E-002
 Born           2   2.2959498514217768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   383.34464680329899     
 Born           1   5.8447248989462255E-002
 Born           2   2.1562687729058782E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2044117146080424     
 Born           1   5.3843463739018181E-002
 Born           2   1.8654438912440690E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3760865415048267     
 Born           1   5.3843463739288715E-002
 Born           2   1.8654438911660013E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.417727418648557     
 Born           1   5.3843463739015426E-002
 Born           2   1.8654438911952441E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2133157492071645     
 Born           1   5.8447248989473302E-002
 Born           2   2.1562687727533504E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.756517240355226     
 Born           1   5.3843463739300435E-002
 Born           2   1.8654438911393199E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.417727418641038     
 Born           1   5.3843463739286022E-002
 Born           2   1.8654438911748657E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.749243806658411     
 Born           1   5.8447248989482600E-002
 Born           2   2.1562687726729070E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2044117146083133     
 Born           1   5.3843463739020443E-002
 Born           2   1.8654438911794953E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.417727418651449     
 Born           1   5.3843463739297777E-002
 Born           2   1.8654438912371165E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3760865414979246     
 Born           1   5.3843463739015066E-002
 Born           2   1.8654438912371800E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2133157492075348     
 Born           1   5.8447248989469097E-002
 Born           2   2.1562687726663326E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   581.93521104608249     
 Born           1   1.2852252473405381E-002
 Born           2   2.2959498514217768E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   383.34464680329899     
 Born           1   5.8447248989462255E-002
 Born           2   2.1562687729058782E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.2044117146080424     
 Born           1   5.3843463739018181E-002
 Born           2   1.8654438912440690E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3760865415048267     
 Born           1   5.3843463739288715E-002
 Born           2   1.8654438911660013E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.417727418648557     
 Born           1   5.3843463739015426E-002
 Born           2   1.8654438911952441E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.2133157492071645     
 Born           1   5.8447248989473302E-002
 Born           2   2.1562687727533504E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.756517240355226     
 Born           1   5.3843463739300435E-002
 Born           2   1.8654438911393199E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.417727418641038     
 Born           1   5.3843463739286022E-002
 Born           2   1.8654438911748657E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.749243806658411     
 Born           1   5.8447248989482600E-002
 Born           2   2.1562687726729070E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.2044117146083133     
 Born           1   5.3843463739020443E-002
 Born           2   1.8654438911794953E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.417727418651449     
 Born           1   5.3843463739297777E-002
 Born           2   1.8654438912371165E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3760865414979246     
 Born           1   5.3843463739015066E-002
 Born           2   1.8654438912371800E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.2133157492075348     
 Born           1   5.8447248989469097E-002
 Born           2   2.1562687726663326E-004
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   410.15330539554350     
 Born           1   1.0792019079275508E-002
 Born           2   1.9566785480987133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   387.07348681723693     
 Born           1   6.0457114302576026E-002
 Born           2   2.2628392805502587E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3346941269760686     
 Born           1   5.5636271888480644E-002
 Born           2   1.9561531112400577E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4890158703956304     
 Born           1   5.5636271888794275E-002
 Born           2   1.9561531111939482E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.678645215046606     
 Born           1   5.5636271888478216E-002
 Born           2   1.9561531111816379E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3439511425790363     
 Born           1   6.0457114302574180E-002
 Born           2   2.2628392805917378E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.982606881372117     
 Born           1   5.5636271888796031E-002
 Born           2   1.9561531111471833E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.678645215038909     
 Born           1   5.5636271888798237E-002
 Born           2   1.9561531111534578E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.974997557400513     
 Born           1   6.0457114302580391E-002
 Born           2   2.2628392805639018E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3346941269763324     
 Born           1   5.5636271888481331E-002
 Born           2   1.9561531113377798E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.678645215049618     
 Born           1   5.5636271888796412E-002
 Born           2   1.9561531112108230E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4890158703883944     
 Born           1   5.5636271888485626E-002
 Born           2   1.9561531112024199E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3439511425794199     
 Born           1   6.0457114302585310E-002
 Born           2   2.2628392804672012E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   527.45428205432779     
 Born           1   1.0792019079275508E-002
 Born           2   1.9566785480987133E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   387.07348681723693     
 Born           1   6.0457114302576026E-002
 Born           2   2.2628392805502587E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.3346941269760686     
 Born           1   5.5636271888480644E-002
 Born           2   1.9561531112400577E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4890158703956304     
 Born           1   5.5636271888794275E-002
 Born           2   1.9561531111939482E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.678645215046606     
 Born           1   5.5636271888478216E-002
 Born           2   1.9561531111816379E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.3439511425790363     
 Born           1   6.0457114302574180E-002
 Born           2   2.2628392805917378E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.982606881372117     
 Born           1   5.5636271888796031E-002
 Born           2   1.9561531111471833E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.678645215038909     
 Born           1   5.5636271888798237E-002
 Born           2   1.9561531111534578E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.974997557400513     
 Born           1   6.0457114302580391E-002
 Born           2   2.2628392805639018E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.3346941269763324     
 Born           1   5.5636271888481331E-002
 Born           2   1.9561531113377798E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.678645215049618     
 Born           1   5.5636271888796412E-002
 Born           2   1.9561531112108230E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4890158703883944     
 Born           1   5.5636271888485626E-002
 Born           2   1.9561531112024199E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.3439511425794199     
 Born           1   6.0457114302585310E-002
 Born           2   2.2628392804672012E-004
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   410.20603027832766     
 Born           1   9.0755814736840548E-003
 Born           2   1.6604339480358642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   387.69657536389929     
 Born           1   6.2287346271472956E-002
 Born           2   2.3653421249660191E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4402894762533540     
 Born           1   5.7259192923663257E-002
 Born           2   2.0432205229265295E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5805565075405692     
 Born           1   5.7259192923987311E-002
 Born           2   2.0432205230066318E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.890163979177023     
 Born           1   5.7259192923658178E-002
 Born           2   2.0432205229134687E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4498745684322509     
 Born           1   6.2287346271481095E-002
 Born           2   2.3653421249166792E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.165910073018159     
 Born           1   5.7259192923984126E-002
 Born           2   2.0432205229862919E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.890163979169166     
 Born           1   5.7259192923986513E-002
 Born           2   2.0432205229539376E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.157982126043070     
 Born           1   6.2287346271472886E-002
 Born           2   2.3653421249757246E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4402894762536276     
 Born           1   5.7259192923669724E-002
 Born           2   2.0432205228931356E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.890163979180173     
 Born           1   5.7259192923982273E-002
 Born           2   2.0432205230068643E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5805565075330605     
 Born           1   5.7259192923642899E-002
 Born           2   2.0432205230409348E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4498745684326382     
 Born           1   6.2287346271471276E-002
 Born           2   2.3653421249705041E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   488.42631713828206     
 Born           1   9.0755814736840548E-003
 Born           2   1.6604339480358642E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   387.69657536389929     
 Born           1   6.2287346271472956E-002
 Born           2   2.3653421249660191E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.4402894762533540     
 Born           1   5.7259192923663257E-002
 Born           2   2.0432205229265295E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5805565075405692     
 Born           1   5.7259192923987311E-002
 Born           2   2.0432205230066318E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.890163979177023     
 Born           1   5.7259192923658178E-002
 Born           2   2.0432205229134687E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.4498745684322509     
 Born           1   6.2287346271481095E-002
 Born           2   2.3653421249166792E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.165910073018159     
 Born           1   5.7259192923984126E-002
 Born           2   2.0432205229862919E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.890163979169166     
 Born           1   5.7259192923986513E-002
 Born           2   2.0432205229539376E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.157982126043070     
 Born           1   6.2287346271472886E-002
 Born           2   2.3653421249757246E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.4402894762536276     
 Born           1   5.7259192923669724E-002
 Born           2   2.0432205228931356E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.890163979180173     
 Born           1   5.7259192923982273E-002
 Born           2   2.0432205230068643E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5805565075330605     
 Born           1   5.7259192923642899E-002
 Born           2   2.0432205230409348E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.4498745684326382     
 Born           1   6.2287346271471276E-002
 Born           2   2.3653421249705041E-004
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   408.18410561224511     
 Born           1   7.7173622305741372E-003
 Born           2   1.4128022501786060E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   385.82399908667077     
 Born           1   6.3716848256065911E-002
 Born           2   2.4545570530922395E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5005438452445530     
 Born           1   5.8510516710997287E-002
 Born           2   2.1187186943931821E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6328105644861601     
 Born           1   5.8510516711339118E-002
 Born           2   2.1187186944055306E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.010940426903602     
 Born           1   5.8510516711000209E-002
 Born           2   2.1187186943759918E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5103966596644733     
 Born           1   6.3716848256062247E-002
 Born           2   2.4545570531039413E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.270611389733753     
 Born           1   5.8510516711336918E-002
 Born           2   2.1187186943904258E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.010940426895694     
 Born           1   5.8510516711345828E-002
 Born           2   2.1187186944014453E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.262412749587732     
 Born           1   6.3716848256061095E-002
 Born           2   2.4545570531353886E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5005438452448265     
 Born           1   5.8510516711013205E-002
 Born           2   2.1187186943840466E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.010940426906851     
 Born           1   5.8510516711346980E-002
 Born           2   2.1187186943161948E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6328105644784303     
 Born           1   5.8510516710994331E-002
 Born           2   2.1187186944516650E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5103966596648570     
 Born           1   6.3716848256066216E-002
 Born           2   2.4545570529912770E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   462.23657996792519     
 Born           1   7.7173622305741372E-003
 Born           2   1.4128022501786060E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   385.82399908667077     
 Born           1   6.3716848256065911E-002
 Born           2   2.4545570530922395E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.5005438452445530     
 Born           1   5.8510516710997287E-002
 Born           2   2.1187186943931821E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6328105644861601     
 Born           1   5.8510516711339118E-002
 Born           2   2.1187186944055306E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.010940426903602     
 Born           1   5.8510516711000209E-002
 Born           2   2.1187186943759918E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.5103966596644733     
 Born           1   6.3716848256062247E-002
 Born           2   2.4545570531039413E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.270611389733753     
 Born           1   5.8510516711336918E-002
 Born           2   2.1187186943904258E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.010940426895694     
 Born           1   5.8510516711345828E-002
 Born           2   2.1187186944014453E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.262412749587732     
 Born           1   6.3716848256061095E-002
 Born           2   2.4545570531353886E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.5005438452448265     
 Born           1   5.8510516711013205E-002
 Born           2   2.1187186943840466E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.010940426906851     
 Born           1   5.8510516711346980E-002
 Born           2   2.1187186943161948E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6328105644784303     
 Born           1   5.8510516710994331E-002
 Born           2   2.1187186944516650E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.5103966596648570     
 Born           1   6.3716848256066216E-002
 Born           2   2.4545570529912770E-004
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   404.11130208122552     
 Born           1   6.6842877743262148E-003
 Born           2   1.2113970831022201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   381.37715868460697     
 Born           1   6.4527237033608631E-002
 Born           2   2.5207539625200732E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4965477416210904     
 Born           1   5.9192104169411557E-002
 Born           2   2.1743074987829686E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6293909940983609     
 Born           1   5.9192104169768021E-002
 Born           2   2.1743074988154603E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.003119786357701     
 Born           1   5.9192104169420071E-002
 Born           2   2.1743074987711332E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5065721363075424     
 Born           1   6.4527237033615611E-002
 Born           2   2.5207539625090480E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.263916107524189     
 Born           1   5.9192104169762519E-002
 Born           2   2.1743074988295763E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.003119786349892     
 Born           1   5.9192104169781164E-002
 Born           2   2.1743074987512723E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.255526449188649     
 Born           1   6.4527237033615098E-002
 Born           2   2.5207539624860835E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4965477416213693     
 Born           1   5.9192104169419328E-002
 Born           2   2.1743074988157061E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.003119786361042     
 Born           1   5.9192104169769430E-002
 Born           2   2.1743074988250137E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6293909940905280     
 Born           1   5.9192104169418551E-002
 Born           2   2.1743074987907833E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5065721363079341     
 Born           1   6.4527237033594254E-002
 Born           2   2.5207539625735748E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   444.74038446450152     
 Born           1   6.6842877743262148E-003
 Born           2   1.2113970831022201E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   381.37715868460697     
 Born           1   6.4527237033608631E-002
 Born           2   2.5207539625200732E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.4965477416210904     
 Born           1   5.9192104169411557E-002
 Born           2   2.1743074987829686E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6293909940983609     
 Born           1   5.9192104169768021E-002
 Born           2   2.1743074988154603E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.003119786357701     
 Born           1   5.9192104169420071E-002
 Born           2   2.1743074987711332E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.5065721363075424     
 Born           1   6.4527237033615611E-002
 Born           2   2.5207539625090480E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.263916107524189     
 Born           1   5.9192104169762519E-002
 Born           2   2.1743074988295763E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.003119786349892     
 Born           1   5.9192104169781164E-002
 Born           2   2.1743074987512723E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.255526449188649     
 Born           1   6.4527237033615098E-002
 Born           2   2.5207539624860835E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.4965477416213693     
 Born           1   5.9192104169419328E-002
 Born           2   2.1743074988157061E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.003119786361042     
 Born           1   5.9192104169769430E-002
 Born           2   2.1743074988250137E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6293909940905280     
 Born           1   5.9192104169418551E-002
 Born           2   2.1743074987907833E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.5065721363079341     
 Born           1   6.4527237033594254E-002
 Born           2   2.5207539625735748E-004
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   397.52833004607066     
 Born           1   5.9242110943400266E-003
 Born           2   1.0505698874792265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   374.17715156429739     
 Born           1   6.4578107092859743E-002
 Born           2   2.5567237224773950E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4184356641226632     
 Born           1   5.9178245247183153E-002
 Born           2   2.2038443347094838E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5617469642897754     
 Born           1   5.9178245247536253E-002
 Born           2   2.2038443347438785E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.846946842998923     
 Born           1   5.9178245247182522E-002
 Born           2   2.2038443346833464E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4285112844140730     
 Born           1   6.4578107092856496E-002
 Born           2   2.5567237224850885E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.128707410413114     
 Born           1   5.9178245247546155E-002
 Born           2   2.2038443347380547E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.846946842991304     
 Born           1   5.9178245247550103E-002
 Born           2   2.2038443347203860E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.120229080551495     
 Born           1   6.4578107092862561E-002
 Born           2   2.5567237225049939E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4184356641229314     
 Born           1   5.9178245247182425E-002
 Born           2   2.2038443347008752E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.846946843002302     
 Born           1   5.9178245247543448E-002
 Born           2   2.2038443347226829E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5617469642819728     
 Born           1   5.9178245247189142E-002
 Born           2   2.2038443346059401E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4285112844144532     
 Born           1   6.4578107092874829E-002
 Born           2   2.5567237224878792E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   432.98734974008869     
 Born           1   5.9242110943400266E-003
 Born           2   1.0505698874792265E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   374.17715156429739     
 Born           1   6.4578107092859743E-002
 Born           2   2.5567237224773950E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.4184356641226632     
 Born           1   5.9178245247183153E-002
 Born           2   2.2038443347094838E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5617469642897754     
 Born           1   5.9178245247536253E-002
 Born           2   2.2038443347438785E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.846946842998923     
 Born           1   5.9178245247182522E-002
 Born           2   2.2038443346833464E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.4285112844140730     
 Born           1   6.4578107092856496E-002
 Born           2   2.5567237224850885E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.128707410413114     
 Born           1   5.9178245247546155E-002
 Born           2   2.2038443347380547E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.846946842991304     
 Born           1   5.9178245247550103E-002
 Born           2   2.2038443347203860E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.120229080551495     
 Born           1   6.4578107092862561E-002
 Born           2   2.5567237225049939E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.4184356641229314     
 Born           1   5.9178245247182425E-002
 Born           2   2.2038443347008752E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.846946843002302     
 Born           1   5.9178245247543448E-002
 Born           2   2.2038443347226829E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5617469642819728     
 Born           1   5.9178245247189142E-002
 Born           2   2.2038443346059401E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.4285112844144532     
 Born           1   6.4578107092874829E-002
 Born           2   2.5567237224878792E-004
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   388.10300176966274     
 Born           1   5.3813786581495254E-003
 Born           2   9.2399655881385472E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   364.45954714633132     
 Born           1   6.3873354776692759E-002
 Born           2   2.5607350341947158E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2711260610018140     
 Born           1   5.8475836034373313E-002
 Born           2   2.2059186301156262E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4341381370654647     
 Born           1   5.8475836034738639E-002
 Born           2   2.2059186302000422E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.552256726021039     
 Born           1   5.8475836034367304E-002
 Born           2   2.2059186301530458E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2811307841524098     
 Born           1   6.3873354776688235E-002
 Born           2   2.5607350342244680E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.873501154160783     
 Born           1   5.8475836034730180E-002
 Born           2   2.2059186302133670E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.552256726013718     
 Born           1   5.8475836034739069E-002
 Born           2   2.2059186302149364E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.865040463115141     
 Born           1   6.3873354776682309E-002
 Born           2   2.5607350342109680E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2711260610020716     
 Born           1   5.8475836034370531E-002
 Born           2   2.2059186302294281E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.552256726024408     
 Born           1   5.8475836034721285E-002
 Born           2   2.2059186301377521E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4341381370577828     
 Born           1   5.8475836034371613E-002
 Born           2   2.2059186301835591E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2811307841527855     
 Born           1   6.3873354776691427E-002
 Born           2   2.5607350341669429E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   424.88021148393591     
 Born           1   5.3813786581495254E-003
 Born           2   9.2399655881385472E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   364.45954714633132     
 Born           1   6.3873354776692759E-002
 Born           2   2.5607350341947158E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.2711260610018140     
 Born           1   5.8475836034373313E-002
 Born           2   2.2059186301156262E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4341381370654647     
 Born           1   5.8475836034738639E-002
 Born           2   2.2059186302000422E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.552256726021039     
 Born           1   5.8475836034367304E-002
 Born           2   2.2059186301530458E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.2811307841524098     
 Born           1   6.3873354776688235E-002
 Born           2   2.5607350342244680E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.873501154160783     
 Born           1   5.8475836034730180E-002
 Born           2   2.2059186302133670E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.552256726013718     
 Born           1   5.8475836034739069E-002
 Born           2   2.2059186302149364E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.865040463115141     
 Born           1   6.3873354776682309E-002
 Born           2   2.5607350342109680E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.2711260610020716     
 Born           1   5.8475836034370531E-002
 Born           2   2.2059186302294281E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.552256726024408     
 Born           1   5.8475836034721285E-002
 Born           2   2.2059186301377521E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4341381370577828     
 Born           1   5.8475836034371613E-002
 Born           2   2.2059186301835591E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.2811307841527855     
 Born           1   6.3873354776691427E-002
 Born           2   2.5607350341669429E-004
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   376.08427657901620     
 Born           1   5.0040989317627635E-003
 Born           2   8.2581554902652739E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   353.04506109976211     
 Born           1   6.2572657474645715E-002
 Born           2   2.5374729378314670E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0742801076089261     
 Born           1   5.7234044381371869E-002
 Born           2   2.1846400801676076E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2635995632639032     
 Born           1   5.7234044381749428E-002
 Born           2   2.1846400801978883E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.158394905603432     
 Born           1   5.7234044381374707E-002
 Born           2   2.1846400800541488E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0841149296516592     
 Born           1   6.2572657474636806E-002
 Born           2   2.5374729379112150E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.532377507625620     
 Born           1   5.7234044381757200E-002
 Born           2   2.1846400801815144E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.158394905596488     
 Born           1   5.7234044381746257E-002
 Born           2   2.1846400802358915E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.524023322338408     
 Born           1   6.2572657474639540E-002
 Born           2   2.5374729379155247E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0742801076091828     
 Born           1   5.7234044381370072E-002
 Born           2   2.1846400801066920E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.158394905606722     
 Born           1   5.7234044381744370E-002
 Born           2   2.1846400800975711E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2635995632564496     
 Born           1   5.7234044381372987E-002
 Born           2   2.1846400800733189E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0841149296520163     
 Born           1   6.2572657474640053E-002
 Born           2   2.5374729378782390E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   419.09882522674610     
 Born           1   5.0040989317627635E-003
 Born           2   8.2581554902652739E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   353.04506109976211     
 Born           1   6.2572657474645715E-002
 Born           2   2.5374729378314670E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.0742801076089261     
 Born           1   5.7234044381371869E-002
 Born           2   2.1846400801676076E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2635995632639032     
 Born           1   5.7234044381749428E-002
 Born           2   2.1846400801978883E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.158394905603432     
 Born           1   5.7234044381374707E-002
 Born           2   2.1846400800541488E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.0841149296516592     
 Born           1   6.2572657474636806E-002
 Born           2   2.5374729379112150E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.532377507625620     
 Born           1   5.7234044381757200E-002
 Born           2   2.1846400801815144E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.158394905596488     
 Born           1   5.7234044381746257E-002
 Born           2   2.1846400802358915E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.524023322338408     
 Born           1   6.2572657474639540E-002
 Born           2   2.5374729379155247E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.0742801076091828     
 Born           1   5.7234044381370072E-002
 Born           2   2.1846400801066920E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.158394905606722     
 Born           1   5.7234044381744370E-002
 Born           2   2.1846400800975711E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2635995632564496     
 Born           1   5.7234044381372987E-002
 Born           2   2.1846400800733189E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.0841149296520163     
 Born           1   6.2572657474640053E-002
 Born           2   2.5374729378782390E-004
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   362.38956277372176     
 Born           1   4.7484471928098473E-003
 Born           2   7.5101445331885724E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   341.14321253963448     
 Born           1   6.0937836124912270E-002
 Born           2   2.4962780862275446E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8561315411213481     
 Born           1   5.5694534171883636E-002
 Born           2   2.1481053793744493E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0745954944432450     
 Born           1   5.5694534172249212E-002
 Born           2   2.1481053792918366E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.721868899148502     
 Born           1   5.5694534171888195E-002
 Born           2   2.1481053793830145E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8657375006303196     
 Born           1   6.0937836124915483E-002
 Born           2   2.4962780862198463E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.154284750931845     
 Born           1   5.5694534172254694E-002
 Born           2   2.1481053792637959E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.721868899141899     
 Born           1   5.5694534172260349E-002
 Born           2   2.1481053792674865E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.146093352927073     
 Born           1   6.0937836124914692E-002
 Born           2   2.4962780862307495E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8561315411215826     
 Born           1   5.5694534171884483E-002
 Born           2   2.1481053793736779E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.721868899151742     
 Born           1   5.5694534172253708E-002
 Born           2   2.1481053794022672E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0745954944360170     
 Born           1   5.5694534171889347E-002
 Born           2   2.1481053793568754E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8657375006306625     
 Born           1   6.0937836124913977E-002
 Born           2   2.4962780862326360E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   414.85982187884491     
 Born           1   4.7484471928098473E-003
 Born           2   7.5101445331885724E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   341.14321253963448     
 Born           1   6.0937836124912270E-002
 Born           2   2.4962780862275446E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8561315411213481     
 Born           1   5.5694534171883636E-002
 Born           2   2.1481053793744493E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0745954944432450     
 Born           1   5.5694534172249212E-002
 Born           2   2.1481053792918366E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.721868899148502     
 Born           1   5.5694534171888195E-002
 Born           2   2.1481053793830145E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8657375006303196     
 Born           1   6.0937836124915483E-002
 Born           2   2.4962780862198463E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.154284750931845     
 Born           1   5.5694534172254694E-002
 Born           2   2.1481053792637959E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.721868899141899     
 Born           1   5.5694534172260349E-002
 Born           2   2.1481053792674865E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.146093352927073     
 Born           1   6.0937836124914692E-002
 Born           2   2.4962780862307495E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8561315411215826     
 Born           1   5.5694534171884483E-002
 Born           2   2.1481053793736779E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.721868899151742     
 Born           1   5.5694534172253708E-002
 Born           2   2.1481053794022672E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0745954944360170     
 Born           1   5.5694534171889347E-002
 Born           2   2.1481053793568754E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8657375006306625     
 Born           1   6.0937836124913977E-002
 Born           2   2.4962780862326360E-004
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   348.33300922121708     
 Born           1   4.5796662920796543E-003
 Born           2   6.9549509295115008E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   330.00402115577947     
 Born           1   5.9251653421487506E-002
 Born           2   2.4479964261763491E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6453240980447141     
 Born           1   5.4116960803259492E-002
 Born           2   2.1056798345115321E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8919463332143822     
 Born           1   5.4116960803612217E-002
 Born           2   2.1056798345432082E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.300010445635111     
 Born           1   5.4116960803256592E-002
 Born           2   2.1056798344773708E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6546864992600279     
 Born           1   5.9251653421487444E-002
 Born           2   2.4479964260552128E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7888865278943253     
 Born           1   5.4116960803611801E-002
 Born           2   2.1056798345651034E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.300010445628850     
 Born           1   5.4116960803616346E-002
 Born           2   2.1056798345108746E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7808771352955670     
 Born           1   5.9251653421488588E-002
 Born           2   2.4479964260950876E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6453240980449531     
 Born           1   5.4116960803251832E-002
 Born           2   2.1056798345566610E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.300010445638282     
 Born           1   5.4116960803618760E-002
 Born           2   2.1056798345018014E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8919463332073923     
 Born           1   5.4116960803256016E-002
 Born           2   2.1056798344928974E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6546864992603583     
 Born           1   5.9251653421489470E-002
 Born           2   2.4479964261474069E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   411.72157243328468     
 Born           1   4.5796662920796543E-003
 Born           2   6.9549509295115008E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   330.00402115577947     
 Born           1   5.9251653421487506E-002
 Born           2   2.4479964261763491E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6453240980447141     
 Born           1   5.4116960803259492E-002
 Born           2   2.1056798345115321E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.8919463332143822     
 Born           1   5.4116960803612217E-002
 Born           2   2.1056798345432082E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.300010445635111     
 Born           1   5.4116960803256592E-002
 Born           2   2.1056798344773708E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6546864992600279     
 Born           1   5.9251653421487444E-002
 Born           2   2.4479964260552128E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.7888865278943253     
 Born           1   5.4116960803611801E-002
 Born           2   2.1056798345651034E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.300010445628850     
 Born           1   5.4116960803616346E-002
 Born           2   2.1056798345108746E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.7808771352955670     
 Born           1   5.9251653421488588E-002
 Born           2   2.4479964260950876E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6453240980449531     
 Born           1   5.4116960803251832E-002
 Born           2   2.1056798345566610E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.300010445638282     
 Born           1   5.4116960803618760E-002
 Born           2   2.1056798345018014E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.8919463332073923     
 Born           1   5.4116960803256016E-002
 Born           2   2.1056798344928974E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6546864992603583     
 Born           1   5.9251653421489470E-002
 Born           2   2.4479964261474069E-004
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   335.23052842128180     
 Born           1   4.4720007823576234E-003
 Born           2   6.5603175553921940E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   320.65474394701494     
 Born           1   5.7755330275834106E-002
 Born           2   2.4023220725542200E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4652016254105726     
 Born           1   5.2722050848103226E-002
 Born           2   2.0657146559735362E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7358805841077514     
 Born           1   5.2722050848457165E-002
 Born           2   2.0657146559301411E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.939545633823887     
 Born           1   5.2722050848110005E-002
 Born           2   2.0657146559477016E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4743441671127933     
 Born           1   5.7755330275839553E-002
 Born           2   2.4023220725767942E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4766602170469980     
 Born           1   5.2722050848457318E-002
 Born           2   2.0657146559615658E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.939545633817881     
 Born           1   5.2722050848455486E-002
 Born           2   2.0657146559393492E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4688192930430635     
 Born           1   5.7755330275841427E-002
 Born           2   2.4023220725264953E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4652016254107885     
 Born           1   5.2722050848104246E-002
 Born           2   2.0657146559337596E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.939545633826972     
 Born           1   5.2722050848455854E-002
 Born           2   2.0657146559087609E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7358805841009604     
 Born           1   5.2722050848106328E-002
 Born           2   2.0657146559574860E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4743441671131094     
 Born           1   5.7755330275835709E-002
 Born           2   2.4023220725427049E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   409.44818508332804     
 Born           1   4.4720007823576234E-003
 Born           2   6.5603175553921940E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   320.65474394701494     
 Born           1   5.7755330275834106E-002
 Born           2   2.4023220725542200E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4652016254105726     
 Born           1   5.2722050848103226E-002
 Born           2   2.0657146559735362E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7358805841077514     
 Born           1   5.2722050848457165E-002
 Born           2   2.0657146559301411E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.939545633823887     
 Born           1   5.2722050848110005E-002
 Born           2   2.0657146559477016E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4743441671127933     
 Born           1   5.7755330275839553E-002
 Born           2   2.4023220725767942E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.4766602170469980     
 Born           1   5.2722050848457318E-002
 Born           2   2.0657146559615658E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.939545633817881     
 Born           1   5.2722050848455486E-002
 Born           2   2.0657146559393492E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.4688192930430635     
 Born           1   5.7755330275841427E-002
 Born           2   2.4023220725264953E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4652016254107885     
 Born           1   5.2722050848104246E-002
 Born           2   2.0657146559337596E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.939545633826972     
 Born           1   5.2722050848455854E-002
 Born           2   2.0657146559087609E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7358805841009604     
 Born           1   5.2722050848106328E-002
 Born           2   2.0657146559574860E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4743441671131094     
 Born           1   5.7755330275835709E-002
 Born           2   2.4023220725427049E-004
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   324.12246565887369     
 Born           1   4.4076163808822377E-003
 Born           2   6.3021245471919000E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   313.80642714192794     
 Born           1   5.6622710765428047E-002
 Born           2   2.3665098626638492E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3319141933619765     
 Born           1   5.1668400883973335E-002
 Born           2   2.0344484045296490E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6203933882188419     
 Born           1   5.1668400884331729E-002
 Born           2   2.0344484043736423E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.672802683373359     
 Born           1   5.1668400883973002E-002
 Born           2   2.0344484044115715E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3408886536222120     
 Born           1   5.6622710765424432E-002
 Born           2   2.3665098625983038E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2456113502937889     
 Born           1   5.1668400884329460E-002
 Born           2   2.0344484044087618E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.672802683367552     
 Born           1   5.1668400884332326E-002
 Born           2   2.0344484043937681E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2379010294630781     
 Born           1   5.6622710765431281E-002
 Born           2   2.3665098625619209E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3319141933621887     
 Born           1   5.1668400883976277E-002
 Born           2   2.0344484045023230E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.672802683376393     
 Born           1   5.1668400884320738E-002
 Born           2   2.0344484044691383E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6203933882122206     
 Born           1   5.1668400883974779E-002
 Born           2   2.0344484044932323E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3408886536225282     
 Born           1   5.6622710765430573E-002
 Born           2   2.3665098625890089E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   407.92117744192132     
 Born           1   4.4076163808822377E-003
 Born           2   6.3021245471919000E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   313.80642714192794     
 Born           1   5.6622710765428047E-002
 Born           2   2.3665098626638492E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.3319141933619765     
 Born           1   5.1668400883973335E-002
 Born           2   2.0344484045296490E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.6203933882188419     
 Born           1   5.1668400884331729E-002
 Born           2   2.0344484043736423E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.672802683373359     
 Born           1   5.1668400883973002E-002
 Born           2   2.0344484044115715E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.3408886536222120     
 Born           1   5.6622710765424432E-002
 Born           2   2.3665098625983038E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.2456113502937889     
 Born           1   5.1668400884329460E-002
 Born           2   2.0344484044087618E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.672802683367552     
 Born           1   5.1668400884332326E-002
 Born           2   2.0344484043937681E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.2379010294630781     
 Born           1   5.6622710765431281E-002
 Born           2   2.3665098625619209E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.3319141933621887     
 Born           1   5.1668400883976277E-002
 Born           2   2.0344484045023230E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.672802683376393     
 Born           1   5.1668400884320738E-002
 Born           2   2.0344484044691383E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.6203933882122206     
 Born           1   5.1668400883974779E-002
 Born           2   2.0344484044932323E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.3408886536225282     
 Born           1   5.6622710765430573E-002
 Born           2   2.3665098625890089E-004
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   315.68785367549549     
 Born           1   4.3752377477692186E-003
 Born           2   6.1638873430989926E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   309.88096593339333     
 Born           1   5.5961599872982160E-002
 Born           2   2.3452090271167619E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2550952937089210     
 Born           1   5.1054091898222680E-002
 Born           2   2.0158729607460652E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5538330463805705     
 Born           1   5.1054091898574100E-002
 Born           2   2.0158729606705985E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.519066230860435     
 Born           1   5.1054091898216643E-002
 Born           2   2.0158729607402370E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2639711035081973     
 Born           1   5.5961599872987100E-002
 Born           2   2.3452090272001373E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1124463235556696     
 Born           1   5.1054091898575953E-002
 Born           2   2.0158729606476445E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.519066230854719     
 Born           1   5.1054091898577104E-002
 Born           2   2.0158729606620902E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1048132342511678     
 Born           1   5.5961599872986906E-002
 Born           2   2.3452090271567440E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2550952937091351     
 Born           1   5.1054091898218953E-002
 Born           2   2.0158729607463324E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.519066230863466     
 Born           1   5.1054091898576903E-002
 Born           2   2.0158729606689244E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5538330463740273     
 Born           1   5.1054091898221875E-002
 Born           2   2.0158729607546233E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2639711035085091     
 Born           1   5.5961599872981493E-002
 Born           2   2.3452090271555468E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   407.08520804662828     
 Born           1   4.3752377477692186E-003
 Born           2   6.1638873430989926E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   309.88096593339333     
 Born           1   5.5961599872982160E-002
 Born           2   2.3452090271167619E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.2550952937089210     
 Born           1   5.1054091898222680E-002
 Born           2   2.0158729607460652E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.5538330463805705     
 Born           1   5.1054091898574100E-002
 Born           2   2.0158729606705985E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.519066230860435     
 Born           1   5.1054091898216643E-002
 Born           2   2.0158729607402370E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.2639711035081973     
 Born           1   5.5961599872987100E-002
 Born           2   2.3452090272001373E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.1124463235556696     
 Born           1   5.1054091898575953E-002
 Born           2   2.0158729606476445E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.519066230854719     
 Born           1   5.1054091898577104E-002
 Born           2   2.0158729606620902E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.1048132342511678     
 Born           1   5.5961599872986906E-002
 Born           2   2.3452090271567440E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.2550952937091351     
 Born           1   5.1054091898218953E-002
 Born           2   2.0158729607463324E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.519066230863466     
 Born           1   5.1054091898576903E-002
 Born           2   2.0158729606689244E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.5538330463740273     
 Born           1   5.1054091898221875E-002
 Born           2   2.0158729607546233E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.2639711035085091     
 Born           1   5.5961599872981493E-002
 Born           2   2.3452090271555468E-004
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   316.38209626767684     
 Born           1   4.2749837309139999E-003
 Born           2   5.6838854481825437E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   294.70223580904803     
 Born           1   5.3336640896157889E-002
 Born           2   2.2583386735152170E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9557755475970762     
 Born           1   4.8619051398521879E-002
 Born           2   1.9402391659981824E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2944825296791569     
 Born           1   4.8619051398874791E-002
 Born           2   1.9402391659730672E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9200318314549421     
 Born           1   4.8619051398520519E-002
 Born           2   1.9402391660084683E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9642564605102093     
 Born           1   5.3336640896163232E-002
 Born           2   2.2583386733674007E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5935641361097215     
 Born           1   4.8619051398877858E-002
 Born           2   1.9402391659549886E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9200318314496201     
 Born           1   4.8619051398876727E-002
 Born           2   1.9402391660116347E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5862435568858437     
 Born           1   5.3336640896165695E-002
 Born           2   2.2583386733503519E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9557755475972822     
 Born           1   4.8619051398532710E-002
 Born           2   1.9402391659602549E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9200318314578215     
 Born           1   4.8619051398871023E-002
 Born           2   1.9402391659999662E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2944825296729237     
 Born           1   4.8619051398528970E-002
 Born           2   1.9402391659964529E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9642564605105051     
 Born           1   5.3336640896164071E-002
 Born           2   2.2583386733621345E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   404.03957866743269     
 Born           1   4.2749837309139999E-003
 Born           2   5.6838854481825437E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   294.70223580904803     
 Born           1   5.3336640896157889E-002
 Born           2   2.2583386735152170E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.9557755475970762     
 Born           1   4.8619051398521879E-002
 Born           2   1.9402391659981824E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.2944825296791569     
 Born           1   4.8619051398874791E-002
 Born           2   1.9402391659730672E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.9200318314549421     
 Born           1   4.8619051398520519E-002
 Born           2   1.9402391660084683E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.9642564605102093     
 Born           1   5.3336640896163232E-002
 Born           2   2.2583386733674007E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.5935641361097215     
 Born           1   4.8619051398877858E-002
 Born           2   1.9402391659549886E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.9200318314496201     
 Born           1   4.8619051398876727E-002
 Born           2   1.9402391660116347E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.5862435568858437     
 Born           1   5.3336640896165695E-002
 Born           2   2.2583386733503519E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.9557755475972822     
 Born           1   4.8619051398532710E-002
 Born           2   1.9402391659602549E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.9200318314578215     
 Born           1   4.8619051398871023E-002
 Born           2   1.9402391659999662E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.2944825296729237     
 Born           1   4.8619051398528970E-002
 Born           2   1.9402391659964529E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.9642564605105051     
 Born           1   5.3336640896164071E-002
 Born           2   2.2583386733621345E-004
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   311.29468969928217     
 Born           1   4.1256056891241302E-003
 Born           2   4.5131830535019887E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   244.56047935512734     
 Born           1   4.4110886186431011E-002
 Born           2   1.9343006379312269E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9509797111041967     
 Born           1   4.0094307383843397E-002
 Born           2   1.6648891999675316E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4238385493266690     
 Born           1   4.0094307384141575E-002
 Born           2   1.6648892003144332E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9090237041618980     
 Born           1   4.0094307383843668E-002
 Born           2   1.6648891999988883E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9580442038802177     
 Born           1   4.4110886186430005E-002
 Born           2   1.9343006378867960E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8515957937502314     
 Born           1   4.0094307384141416E-002
 Born           2   1.6648892003100449E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9090237041578026     
 Born           1   4.0094307384144753E-002
 Born           2   1.6648892002784252E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8454243268526307     
 Born           1   4.4110886186432254E-002
 Born           2   1.9343006378692919E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9509797111043583     
 Born           1   4.0094307383836625E-002
 Born           2   1.6648892000454283E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9090237041643272     
 Born           1   4.0094307384141832E-002
 Born           2   1.6648892002914397E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4238385493215255     
 Born           1   4.0094307383846409E-002
 Born           2   1.6648892000214793E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9580442038804455     
 Born           1   4.4110886186424780E-002
 Born           2   1.9343006379289522E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   394.63045196367045     
 Born           1   4.1256056891241302E-003
 Born           2   4.5131830535019887E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   244.56047935512734     
 Born           1   4.4110886186431011E-002
 Born           2   1.9343006379312269E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.9509797111041967     
 Born           1   4.0094307383843397E-002
 Born           2   1.6648891999675316E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.4238385493266690     
 Born           1   4.0094307384141575E-002
 Born           2   1.6648892003144332E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.9090237041618980     
 Born           1   4.0094307383843668E-002
 Born           2   1.6648891999988883E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.9580442038802177     
 Born           1   4.4110886186430005E-002
 Born           2   1.9343006378867960E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.8515957937502314     
 Born           1   4.0094307384141416E-002
 Born           2   1.6648892003100449E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.9090237041578026     
 Born           1   4.0094307384144753E-002
 Born           2   1.6648892002784252E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.8454243268526307     
 Born           1   4.4110886186432254E-002
 Born           2   1.9343006378692919E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.9509797111043583     
 Born           1   4.0094307383836625E-002
 Born           2   1.6648892000454283E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.9090237041643272     
 Born           1   4.0094307384141832E-002
 Born           2   1.6648892002914397E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.4238385493215255     
 Born           1   4.0094307383846409E-002
 Born           2   1.6648892000214793E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.9580442038804455     
 Born           1   4.4110886186424780E-002
 Born           2   1.9343006379289522E-004
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   254.13474733992535     
 Born           1   4.1320563710076780E-003
 Born           2   3.8405983741875123E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   200.13996602411578     
 Born           1   3.5440411018316437E-002
 Born           2   1.6133664377700695E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0502365441326340     
 Born           1   3.2112481990509999E-002
 Born           2   1.4013543752911030E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6433323454840574     
 Born           1   3.2112481990775578E-002
 Born           2   1.4013543755171895E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1061742183077721     
 Born           1   3.2112481990509013E-002
 Born           2   1.4013543752742428E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0559379241653235     
 Born           1   3.5440411018315715E-002
 Born           2   1.6133664378009709E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2898982623660871     
 Born           1   3.2112481990771574E-002
 Born           2   1.4013543755173559E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1061742183045933     
 Born           1   3.2112481990770922E-002
 Born           2   1.4013543755154176E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2848599293509118     
 Born           1   3.5440411018315444E-002
 Born           2   1.6133664377754051E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0502365441327539     
 Born           1   3.2112481990512025E-002
 Born           2   1.4013543752998975E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1061742183097758     
 Born           1   3.2112481990769194E-002
 Born           2   1.4013543755166325E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6433323454798550     
 Born           1   3.2112481990511706E-002
 Born           2   1.4013543752730730E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0559379241655034     
 Born           1   3.5440411018314161E-002
 Born           2   1.6133664377708385E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   385.27620423422644     
 Born           1   4.1320563710076780E-003
 Born           2   3.8405983741875123E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   200.13996602411578     
 Born           1   3.5440411018316437E-002
 Born           2   1.6133664377700695E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0502365441326340     
 Born           1   3.2112481990509999E-002
 Born           2   1.4013543752911030E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6433323454840574     
 Born           1   3.2112481990775578E-002
 Born           2   1.4013543755171895E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1061742183077721     
 Born           1   3.2112481990509013E-002
 Born           2   1.4013543752742428E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0559379241653235     
 Born           1   3.5440411018315715E-002
 Born           2   1.6133664378009709E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2898982623660871     
 Born           1   3.2112481990771574E-002
 Born           2   1.4013543755173559E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1061742183045933     
 Born           1   3.2112481990770922E-002
 Born           2   1.4013543755154176E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2848599293509118     
 Born           1   3.5440411018315444E-002
 Born           2   1.6133664377754051E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0502365441327539     
 Born           1   3.2112481990512025E-002
 Born           2   1.4013543752998975E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1061742183097758     
 Born           1   3.2112481990769194E-002
 Born           2   1.4013543755166325E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6433323454798550     
 Born           1   3.2112481990511706E-002
 Born           2   1.4013543752730730E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0559379241655034     
 Born           1   3.5440411018314161E-002
 Born           2   1.6133664377708385E-004
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   198.43693994721664     
 Born           1   4.0243649935132212E-003
 Born           2   3.5110712737531423E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   202.50141216564597     
 Born           1   3.4785018330085106E-002
 Born           2   1.6049597068155399E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9320240565166102     
 Born           1   3.1476159079726798E-002
 Born           2   1.3977405318880645E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5409278367172008     
 Born           1   3.1476159079989498E-002
 Born           2   1.3977405321411701E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8696901295374353     
 Born           1   3.1476159079727430E-002
 Born           2   1.3977405318790320E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9376663184148999     
 Born           1   3.4785018330082983E-002
 Born           2   1.6049597068380479E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0851015433489657     
 Born           1   3.1476159079990525E-002
 Born           2   1.3977405321313410E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8696901295343711     
 Born           1   3.1476159079990851E-002
 Born           2   1.3977405320858078E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0800785170576788     
 Born           1   3.4785018330082094E-002
 Born           2   1.6049597068410929E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9320240565167190     
 Born           1   3.1476159079725084E-002
 Born           2   1.3977405319349692E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8696901295394417     
 Born           1   3.1476159079994306E-002
 Born           2   1.3977405321318576E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5409278367129984     
 Born           1   3.1476159079722989E-002
 Born           2   1.3977405318771758E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9376663184150633     
 Born           1   3.4785018330082539E-002
 Born           2   1.6049597067907789E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   381.13419113902927     
 Born           1   4.0243649935132212E-003
 Born           2   3.5110712737531423E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   202.50141216564597     
 Born           1   3.4785018330085106E-002
 Born           2   1.6049597068155399E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9320240565166102     
 Born           1   3.1476159079726798E-002
 Born           2   1.3977405318880645E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5409278367172008     
 Born           1   3.1476159079989498E-002
 Born           2   1.3977405321411701E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8696901295374353     
 Born           1   3.1476159079727430E-002
 Born           2   1.3977405318790320E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9376663184148999     
 Born           1   3.4785018330082983E-002
 Born           2   1.6049597068380479E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0851015433489657     
 Born           1   3.1476159079990525E-002
 Born           2   1.3977405321313410E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8696901295343711     
 Born           1   3.1476159079990851E-002
 Born           2   1.3977405320858078E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0800785170576788     
 Born           1   3.4785018330082094E-002
 Born           2   1.6049597068410929E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9320240565167190     
 Born           1   3.1476159079725084E-002
 Born           2   1.3977405319349692E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8696901295394417     
 Born           1   3.1476159079994306E-002
 Born           2   1.3977405321318576E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5409278367129984     
 Born           1   3.1476159079722989E-002
 Born           2   1.3977405318771758E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9376663184150633     
 Born           1   3.4785018330082539E-002
 Born           2   1.6049597067907789E-004
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   197.32574145715165     
 Born           1   3.7884231749030660E-003
 Born           2   3.0262212359865511E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   226.56009203175680     
 Born           1   3.7194319964868328E-002
 Born           2   1.7304139124168635E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0681664169551781     
 Born           1   3.3619460745710775E-002
 Born           2   1.5084287440967327E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6589621954957985     
 Born           1   3.3619460745992008E-002
 Born           2   1.5084287443140195E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1424568701635884     
 Born           1   3.3619460745711267E-002
 Born           2   1.5084287440925813E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0742906619626873     
 Born           1   3.7194319964863928E-002
 Born           2   1.7304139124003749E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3215083422681575     
 Born           1   3.3619460745993861E-002
 Born           2   1.5084287442929369E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1424568701604230     
 Born           1   3.3619460745997420E-002
 Born           2   1.5084287443056901E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3160068842864634     
 Born           1   3.7194319964865219E-002
 Born           2   1.7304139124500300E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0681664169552962     
 Born           1   3.3619460745713682E-002
 Born           2   1.5084287441285662E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1424568701658053     
 Born           1   3.3619460745994159E-002
 Born           2   1.5084287443509385E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6589621954912377     
 Born           1   3.3619460745712648E-002
 Born           2   1.5084287440440304E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0742906619628547     
 Born           1   3.7194319964868452E-002
 Born           2   1.7304139123997322E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   377.41413612439464     
 Born           1   3.7884231749030660E-003
 Born           2   3.0262212359865511E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   226.56009203175680     
 Born           1   3.7194319964868328E-002
 Born           2   1.7304139124168635E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0681664169551781     
 Born           1   3.3619460745710775E-002
 Born           2   1.5084287440967327E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6589621954957985     
 Born           1   3.3619460745992008E-002
 Born           2   1.5084287443140195E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1424568701635884     
 Born           1   3.3619460745711267E-002
 Born           2   1.5084287440925813E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0742906619626873     
 Born           1   3.7194319964863928E-002
 Born           2   1.7304139124003749E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3215083422681575     
 Born           1   3.3619460745993861E-002
 Born           2   1.5084287442929369E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1424568701604230     
 Born           1   3.3619460745997420E-002
 Born           2   1.5084287443056901E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3160068842864634     
 Born           1   3.7194319964865219E-002
 Born           2   1.7304139124500300E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0681664169552962     
 Born           1   3.3619460745713682E-002
 Born           2   1.5084287441285662E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1424568701658053     
 Born           1   3.3619460745994159E-002
 Born           2   1.5084287443509385E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6589621954912377     
 Born           1   3.3619460745712648E-002
 Born           2   1.5084287440440304E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0742906619628547     
 Born           1   3.7194319964868452E-002
 Born           2   1.7304139123997322E-004
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   222.05364900690770     
 Born           1   3.5649176926394366E-003
 Born           2   2.5164081205167384E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   252.28968981727323     
 Born           1   3.9767934006543867E-002
 Born           2   1.8633118475233737E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2170911305295249     
 Born           1   3.5911543851020279E-002
 Born           2   1.6255717387227633E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7880757591813561     
 Born           1   3.5911543851336852E-002
 Born           2   1.6255717390277488E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4408208143694479     
 Born           1   3.5911543851021695E-002
 Born           2   1.6255717387592575E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2237298478310477     
 Born           1   3.9767934006537019E-002
 Born           2   1.8633118475276243E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5800939853442566     
 Born           1   3.5911543851338296E-002
 Born           2   1.6255717390193546E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4408208143661430     
 Born           1   3.5911543851334750E-002
 Born           2   1.6255717390134932E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5740834089467732     
 Born           1   3.9767934006538275E-002
 Born           2   1.8633118475418485E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2170911305296541     
 Born           1   3.5911543851022874E-002
 Born           2   1.6255717387025489E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4408208143718850     
 Born           1   3.5911543851332814E-002
 Born           2   1.6255717390426170E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7880757591763698     
 Born           1   3.5911543851022826E-002
 Born           2   1.6255717387501616E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2237298478312235     
 Born           1   3.9767934006539662E-002
 Born           2   1.8633118475934831E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   374.12792521545725     
 Born           1   3.5649176926394366E-003
 Born           2   2.5164081205167384E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   252.28968981727323     
 Born           1   3.9767934006543867E-002
 Born           2   1.8633118475233737E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.2170911305295249     
 Born           1   3.5911543851020279E-002
 Born           2   1.6255717387227633E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7880757591813561     
 Born           1   3.5911543851336852E-002
 Born           2   1.6255717390277488E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.4408208143694479     
 Born           1   3.5911543851021695E-002
 Born           2   1.6255717387592575E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.2237298478310477     
 Born           1   3.9767934006537019E-002
 Born           2   1.8633118475276243E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5800939853442566     
 Born           1   3.5911543851338296E-002
 Born           2   1.6255717390193546E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.4408208143661430     
 Born           1   3.5911543851334750E-002
 Born           2   1.6255717390134932E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5740834089467732     
 Born           1   3.9767934006538275E-002
 Born           2   1.8633118475418485E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.2170911305296541     
 Born           1   3.5911543851022874E-002
 Born           2   1.6255717387025489E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.4408208143718850     
 Born           1   3.5911543851332814E-002
 Born           2   1.6255717390426170E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7880757591763698     
 Born           1   3.5911543851022826E-002
 Born           2   1.6255717387501616E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.2237298478312235     
 Born           1   3.9767934006539662E-002
 Born           2   1.8633118475934831E-004
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   248.51926194830830     
 Born           1   3.3639793502884666E-003
 Born           2   1.9848625414247212E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   278.61981687409519     
 Born           1   4.2378561480833028E-002
 Born           2   1.9971738560030470E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3713915167828099     
 Born           1   3.8238876901017745E-002
 Born           2   1.7434693397280150E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9218470269614092     
 Born           1   3.8238876901360144E-002
 Born           2   1.7434693401570747E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7499424906333214     
 Born           1   3.8238876901020714E-002
 Born           2   1.7434693397378598E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3785510881752008     
 Born           1   4.2378561480834423E-002
 Born           2   1.9971738559230754E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8479970865035051     
 Born           1   3.8238876901360137E-002
 Born           2   1.7434693401423981E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7499424906299428     
 Born           1   3.8238876901361581E-002
 Born           2   1.7434693401592732E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8414726175944693     
 Born           1   4.2378561480832112E-002
 Born           2   1.9971738559868457E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3713915167829360     
 Born           1   3.8238876901024628E-002
 Born           2   1.7434693397160145E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7499424906358989     
 Born           1   3.8238876901359221E-002
 Born           2   1.7434693400874632E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9218470269560268     
 Born           1   3.8238876901023469E-002
 Born           2   1.7434693397593083E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3785510881753513     
 Born           1   4.2378561480833792E-002
 Born           2   1.9971738559143085E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   371.65204398757930     
 Born           1   3.3639793502884666E-003
 Born           2   1.9848625414247212E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   278.61981687409519     
 Born           1   4.2378561480833028E-002
 Born           2   1.9971738560030470E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.3713915167828099     
 Born           1   3.8238876901017745E-002
 Born           2   1.7434693397280150E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9218470269614092     
 Born           1   3.8238876901360144E-002
 Born           2   1.7434693401570747E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.7499424906333214     
 Born           1   3.8238876901020714E-002
 Born           2   1.7434693397378598E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.3785510881752008     
 Born           1   4.2378561480834423E-002
 Born           2   1.9971738559230754E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8479970865035051     
 Born           1   3.8238876901360137E-002
 Born           2   1.7434693401423981E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.7499424906299428     
 Born           1   3.8238876901361581E-002
 Born           2   1.7434693401592732E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8414726175944693     
 Born           1   4.2378561480832112E-002
 Born           2   1.9971738559868457E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.3713915167829360     
 Born           1   3.8238876901024628E-002
 Born           2   1.7434693397160145E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.7499424906358989     
 Born           1   3.8238876901359221E-002
 Born           2   1.7434693400874632E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9218470269560268     
 Born           1   3.8238876901023469E-002
 Born           2   1.7434693397593083E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.3785510881753513     
 Born           1   4.2378561480833792E-002
 Born           2   1.9971738559143085E-004
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   275.65653951963060     
 Born           1   3.1972929264218763E-003
 Born           2   1.4361042764725541E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   303.68139514848775     
 Born           1   4.4806548511249066E-002
 Born           2   2.1209589444874145E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5175220245695158     
 Born           1   4.0405150353931357E-002
 Born           2   1.8524210973894649E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0485329996129744     
 Born           1   4.0405150354290195E-002
 Born           2   1.8524210976543430E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0426866063981608     
 Born           1   4.0405150353935410E-002
 Born           2   1.8524210973773662E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5251646473863727     
 Born           1   4.4806548511247289E-002
 Born           2   2.1209589444986390E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1017012801277355     
 Born           1   4.0405150354286150E-002
 Born           2   1.8524210976886987E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0426866063946747     
 Born           1   4.0405150354293005E-002
 Born           2   1.8524210976618834E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0947015468349317     
 Born           1   4.4806548511244999E-002
 Born           2   2.1209589444826985E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5175220245696655     
 Born           1   4.0405150353944951E-002
 Born           2   1.8524210973587334E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0426866064010136     
 Born           1   4.0405150354293956E-002
 Born           2   1.8524210977245343E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0485329996072843     
 Born           1   4.0405150353938143E-002
 Born           2   1.8524210973053478E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5251646473865530     
 Born           1   4.4806548511239136E-002
 Born           2   2.1209589445038399E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   369.56231049418602     
 Born           1   3.1972929264218763E-003
 Born           2   1.4361042764725541E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   303.68139514848775     
 Born           1   4.4806548511249066E-002
 Born           2   2.1209589444874145E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.5175220245695158     
 Born           1   4.0405150353931357E-002
 Born           2   1.8524210973894649E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.0485329996129744     
 Born           1   4.0405150354290195E-002
 Born           2   1.8524210976543430E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.0426866063981608     
 Born           1   4.0405150353935410E-002
 Born           2   1.8524210973773662E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.5251646473863727     
 Born           1   4.4806548511247289E-002
 Born           2   2.1209589444986390E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.1017012801277355     
 Born           1   4.0405150354286150E-002
 Born           2   1.8524210976886987E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.0426866063946747     
 Born           1   4.0405150354293005E-002
 Born           2   1.8524210976618834E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.0947015468349317     
 Born           1   4.4806548511244999E-002
 Born           2   2.1209589444826985E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.5175220245696655     
 Born           1   4.0405150353944951E-002
 Born           2   1.8524210973587334E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.0426866064010136     
 Born           1   4.0405150354293956E-002
 Born           2   1.8524210977245343E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.0485329996072843     
 Born           1   4.0405150353938143E-002
 Born           2   1.8524210973053478E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.5251646473865530     
 Born           1   4.4806548511239136E-002
 Born           2   2.1209589445038399E-004
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   301.59596685892672     
 Born           1   3.0768857349471228E-003
 Born           2   8.7710933840552118E-007
 call CALCTMAT
 call CALCTMAT
 Born           0   324.80062422188666     
 Born           1   4.6743139244524883E-002
 Born           2   2.2192510524359985E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6358356729143573     
 Born           1   4.2134110449117426E-002
 Born           2   1.9388923972902497E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1511018389676755     
 Born           1   4.2134110449490010E-002
 Born           2   1.9388923977621821E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2796979254522647     
 Born           1   4.2134110449116975E-002
 Born           2   1.9388923973048385E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6438622782142089     
 Born           1   4.6743139244520115E-002
 Born           2   2.2192510524199563E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3071014687789919     
 Born           1   4.2134110449491571E-002
 Born           2   1.9388923977549748E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2796979254487333     
 Born           1   4.2134110449492092E-002
 Born           2   1.9388923977262847E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2997248900209479     
 Born           1   4.6743139244518117E-002
 Born           2   2.2192510523688839E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6358356729145154     
 Born           1   4.2134110449124573E-002
 Born           2   1.9388923973432130E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2796979254552046     
 Born           1   4.2134110449492120E-002
 Born           2   1.9388923977381619E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1511018389616847     
 Born           1   4.2134110449124351E-002
 Born           2   1.9388923973626549E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6438622782143888     
 Born           1   4.6743139244522780E-002
 Born           2   2.2192510523595725E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   368.15380088488763     
 Born           1   3.0768857349471228E-003
 Born           2   8.7710933840552118E-007
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   324.80062422188666     
 Born           1   4.6743139244524883E-002
 Born           2   2.2192510524359985E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.6358356729143573     
 Born           1   4.2134110449117426E-002
 Born           2   1.9388923972902497E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.1511018389676755     
 Born           1   4.2134110449490010E-002
 Born           2   1.9388923977621821E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.2796979254522647     
 Born           1   4.2134110449116975E-002
 Born           2   1.9388923973048385E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.6438622782142089     
 Born           1   4.6743139244520115E-002
 Born           2   2.2192510524199563E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.3071014687789919     
 Born           1   4.2134110449491571E-002
 Born           2   1.9388923977549748E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.2796979254487333     
 Born           1   4.2134110449492092E-002
 Born           2   1.9388923977262847E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.2997248900209479     
 Born           1   4.6743139244518117E-002
 Born           2   2.2192510523688839E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.6358356729145154     
 Born           1   4.2134110449124573E-002
 Born           2   1.9388923973432130E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.2796979254552046     
 Born           1   4.2134110449492120E-002
 Born           2   1.9388923977381619E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.1511018389616847     
 Born           1   4.2134110449124351E-002
 Born           2   1.9388923973626549E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.6438622782143888     
 Born           1   4.6743139244522780E-002
 Born           2   2.2192510523595725E-004
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   323.65232943891232     
 Born           1   3.0130257568409579E-003
 Born           2   3.7449115724311701E-007
 call CALCTMAT
 call CALCTMAT
 Born           0   338.97536062345119     
 Born           1   4.7852217737247772E-002
 Born           2   2.2753370320254812E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7045206689436530     
 Born           1   4.3124813152199536E-002
 Born           2   1.9882165704336718E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2106455100821685     
 Born           1   4.3124813152594560E-002
 Born           2   1.9882165707268414E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4172868454902652     
 Born           1   4.3124813152202630E-002
 Born           2   1.9882165704510402E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7127661795334475     
 Born           1   4.7852217737250284E-002
 Born           2   2.2753370320625126E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4263374979936589     
 Born           1   4.3124813152596211E-002
 Born           2   1.9882165706713902E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4172868454867764     
 Born           1   4.3124813152593144E-002
 Born           2   1.9882165707490597E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4187466184922064     
 Born           1   4.7852217737259325E-002
 Born           2   2.2753370319347340E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7045206689437951     
 Born           1   4.3124813152198814E-002
 Born           2   1.9882165703952759E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4172868454933045     
 Born           1   4.3124813152585664E-002
 Born           2   1.9882165708013700E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2106455100760436     
 Born           1   4.3124813152197995E-002
 Born           2   1.9882165704476350E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7127661795336580     
 Born           1   4.7852217737248959E-002
 Born           2   2.2753370320593579E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   367.60738610732278     
 Born           1   3.0130257568409579E-003
 Born           2   3.7449115724311701E-007
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   338.97536062345119     
 Born           1   4.7852217737247772E-002
 Born           2   2.2753370320254812E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.7045206689436530     
 Born           1   4.3124813152199536E-002
 Born           2   1.9882165704336718E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.2106455100821685     
 Born           1   4.3124813152594560E-002
 Born           2   1.9882165707268414E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.4172868454902652     
 Born           1   4.3124813152202630E-002
 Born           2   1.9882165704510402E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.7127661795334475     
 Born           1   4.7852217737250284E-002
 Born           2   2.2753370320625126E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.4263374979936589     
 Born           1   4.3124813152596211E-002
 Born           2   1.9882165706713902E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.4172868454867764     
 Born           1   4.3124813152593144E-002
 Born           2   1.9882165707490597E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.4187466184922064     
 Born           1   4.7852217737259325E-002
 Born           2   2.2753370319347340E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.7045206689437951     
 Born           1   4.3124813152198814E-002
 Born           2   1.9882165703952759E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.4172868454933045     
 Born           1   4.3124813152585664E-002
 Born           2   1.9882165708013700E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.2106455100760436     
 Born           1   4.3124813152197995E-002
 Born           2   1.9882165704476350E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.7127661795336580     
 Born           1   4.7852217737248959E-002
 Born           2   2.2753370320593579E-004
 end RHOVAL
10.11.2023 12:24:24:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:24:24:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.88256800
          p =  0.94764599
          d =  9.98640911
          ns   9.98640911
          -------------------
          TOT 11.81313582
   ==========================
      2   s =  0.71304294
          p =  0.70932148
          d =  9.54971415
          ns   9.54971415
          -------------------
          TOT 10.96760986
   ==========================
      3   s =  0.71304906
          p =  0.70931445
          d =  9.54971630
          ns   9.54971630
          -------------------
          TOT 10.96761094
   ==========================
      4   s =  0.71304906
          p =  0.70931445
          d =  9.54971630
          ns   9.54971630
          -------------------
          TOT 10.96761094
   ==========================
      5   s =  0.71304906
          p =  0.70931445
          d =  9.54971630
          ns   9.54971630
          -------------------
          TOT 10.96761094
   ==========================
      6   s =  0.71304294
          p =  0.70932148
          d =  9.54971415
          ns   9.54971415
          -------------------
          TOT 10.96760986
   ==========================
      7   s =  0.71304906
          p =  0.70931445
          d =  9.54971630
          ns   9.54971630
          -------------------
          TOT 10.96761094
   ==========================
      8   s =  0.71304906
          p =  0.70931445
          d =  9.54971630
          ns   9.54971630
          -------------------
          TOT 10.96761094
   ==========================
      9   s =  0.71304294
          p =  0.70932148
          d =  9.54971415
          ns   9.54971415
          -------------------
          TOT 10.96760986
   ==========================
     10   s =  0.71304906
          p =  0.70931445
          d =  9.54971630
          ns   9.54971630
          -------------------
          TOT 10.96761094
   ==========================
     11   s =  0.71304906
          p =  0.70931445
          d =  9.54971630
          ns   9.54971630
          -------------------
          TOT 10.96761094
   ==========================
     12   s =  0.71304906
          p =  0.70931445
          d =  9.54971630
          ns   9.54971630
          -------------------
          TOT 10.96761094
   ==========================
     13   s =  0.71304294
          p =  0.70932148
          d =  9.54971415
          ns   9.54971415
          -------------------
          TOT 10.96760986

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

10.11.2023 12:24:24:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:24:24:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   30.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:24:24:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:24:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.813136
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.186864

  Atom    2 charge in wigner seitz cell =   28.967610
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.032390

  Atom    3 charge in wigner seitz cell =   28.967611
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.032389

  Atom    4 charge in wigner seitz cell =   28.967611
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.032389

  Atom    5 charge in wigner seitz cell =   28.967611
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.032389

  Atom    6 charge in wigner seitz cell =   28.967610
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.032390

  Atom    7 charge in wigner seitz cell =   28.967611
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.032389

  Atom    8 charge in wigner seitz cell =   28.967611
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.032389

  Atom    9 charge in wigner seitz cell =   28.967610
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.032390

  Atom   10 charge in wigner seitz cell =   28.967611
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.032389

  Atom   11 charge in wigner seitz cell =   28.967611
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.032389

  Atom   12 charge in wigner seitz cell =   28.967611
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.032389

  Atom   13 charge in wigner seitz cell =   28.967610
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.032390

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:24:24:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:24:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:24:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:24:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:24:24:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:24:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:24:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:24:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:24:25:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:25:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:25:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:25:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:25:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:25:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  1.3208D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  4.3551D-02
      rms-error for atom  2 :v+ + v- =  1.1462D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  4.1389D-02
      rms-error for atom  3 :v+ + v- =  1.1463D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  4.1395D-02
      rms-error for atom  4 :v+ + v- =  1.1463D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  4.1395D-02
      rms-error for atom  5 :v+ + v- =  1.1463D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  4.1395D-02
      rms-error for atom  6 :v+ + v- =  1.1462D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  4.1389D-02
      rms-error for atom  7 :v+ + v- =  1.1463D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  4.1395D-02
      rms-error for atom  8 :v+ + v- =  1.1463D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  4.1395D-02
      rms-error for atom  9 :v+ + v- =  1.1462D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  4.1389D-02
      rms-error for atom 10 :v+ + v- =  1.1463D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  4.1395D-02
      rms-error for atom 11 :v+ + v- =  1.1463D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  4.1395D-02
      rms-error for atom 12 :v+ + v- =  1.1463D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  4.1395D-02
      rms-error for atom 13 :v+ + v- =  1.1462D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  4.1389D-02
      ITERATION   2 average rms-error : v+ + v- =  4.3153D-02
10.11.2023 12:24:25:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:25:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   3.6427550166552474E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   1.9865881810669986E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   5.1869043803884966E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   5.2991632203912992E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   3.3210737684990191E-017
 cutting pot. ispin           1 iatom           1 ilm           7 rms   1.8489023244236458E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   1.4644859032403332E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   1.4034941384947131E-014
 cutting pot. ispin           1 iatom           1 ilm          10 rms   7.4494161503880356E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   3.0008025231567197E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.2435231096882006E-016
 cutting pot. ispin           1 iatom           1 ilm          13 rms   1.4508063459928546E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   3.4626341843100037E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   1.0725068945369075E-016
 cutting pot. ispin           1 iatom           1 ilm          16 rms   4.2661781191411990E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.7082868001510470E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   5.0493583744293111E-018
 cutting pot. ispin           1 iatom           1 ilm          19 rms   5.5250969122384800E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   5.0234277342490313E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   4.8483540839053641E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   8.4500569132128684E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   1.3148648377659666E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   7.0189755092767597E-017
 cutting pot. ispin           1 iatom           2 ilm           6 rms   2.6143323997668334E-018
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.6182117282289139E-016
 cutting pot. ispin           1 iatom           2 ilm           9 rms   4.2336944576627647E-016
 cutting pot. ispin           1 iatom           2 ilm          10 rms   7.3570880856572887E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   2.8875458136290147E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   5.7489978648369623E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   1.1017505140933098E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   5.7489978648432626E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   2.8499550612080297E-017
 cutting pot. ispin           1 iatom           2 ilm          16 rms   7.3570880856328410E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   2.4260849304413468E-015
 cutting pot. ispin           1 iatom           2 ilm          18 rms   5.8619141143358361E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   3.4746136288214558E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   3.6007924603566456E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   7.7310728310455859E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   1.4163040210548356E-016
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.6185980633547293E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   4.0176296460882970E-017
 cutting pot. ispin           1 iatom           3 ilm           5 rms   1.7870940093180978E-016
 cutting pot. ispin           1 iatom           3 ilm           6 rms   1.5299866409733841E-016
 cutting pot. ispin           1 iatom           3 ilm           7 rms   5.3773335084802986E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   9.3230245642740356E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   7.2376504592047293E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   8.7024049933848588E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   8.4234746722053736E-017
 cutting pot. ispin           1 iatom           3 ilm          13 rms   7.5164174325308337E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   6.9039030099287497E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   5.5330427901616869E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   6.2870988319682359E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   5.4138133643951663E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   1.3895478759199596E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.9510978509122381E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   9.8125148773232449E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   1.2280414933303261E-004
 cutting pot. ispin           1 iatom           3 ilm          23 rms   2.9109690056719690E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   3.2501366043694165E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   7.6527344716548157E-017
 cutting pot. ispin           1 iatom           4 ilm           5 rms   9.4009257435888741E-017
 cutting pot. ispin           1 iatom           4 ilm           7 rms   5.3773335084795332E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   2.8212561070629400E-017
 cutting pot. ispin           1 iatom           4 ilm           9 rms   9.3230245642747674E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   6.2870988319675746E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   9.6063627459558314E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   6.9039030099323244E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   7.5164174325265316E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   4.5087490792008181E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   5.5330427901474990E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   5.2072425029038601E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   8.0690034802043412E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   3.2501366043798059E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   8.6023777412299940E-018
 cutting pot. ispin           1 iatom           4 ilm          20 rms   1.2280414934610190E-004
 cutting pot. ispin           1 iatom           4 ilm          22 rms   9.0732425010461132E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   2.9109690056716730E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   6.5269398370404137E-018
 cutting pot. ispin           1 iatom           5 ilm           2 rms   1.4971842683420601E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   1.1416222585325124E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   6.8156166162468346E-017
 cutting pot. ispin           1 iatom           5 ilm           7 rms   5.3773335084799495E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   9.3230245642726120E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   6.6789732054882765E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   1.6187225906181511E-017
 cutting pot. ispin           1 iatom           5 ilm          12 rms   5.3774370008982745E-017
 cutting pot. ispin           1 iatom           5 ilm          13 rms   7.5164174325306721E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   6.9039030099286825E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   5.5330427901614711E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   6.2870988319676895E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   5.0655555949609106E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   7.3939868032622405E-018
 cutting pot. ispin           1 iatom           5 ilm          19 rms   1.8519282056668778E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   5.5664492624244138E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   1.2280414933303575E-004
 cutting pot. ispin           1 iatom           5 ilm          23 rms   2.9109690056719045E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   3.2501366043693932E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   7.9205833884820971E-017
 cutting pot. ispin           1 iatom           6 ilm           6 rms   3.7268706021652360E-018
 cutting pot. ispin           1 iatom           6 ilm           8 rms   4.9329965183754928E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   5.6795823435121672E-016
 cutting pot. ispin           1 iatom           6 ilm          10 rms   7.3570880856572323E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   9.5353537693794636E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   5.7489978648371325E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   1.4436021737663376E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   5.7489978648435542E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   4.8014872715291900E-017
 cutting pot. ispin           1 iatom           6 ilm          16 rms   7.3570880856329483E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   2.4255433894677005E-015
 cutting pot. ispin           1 iatom           6 ilm          18 rms   7.4870870046553588E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   3.4746136288214119E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   2.9262504207194774E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   4.4594482378181860E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   1.9649119942561930E-016
 cutting pot. ispin           1 iatom           6 ilm          24 rms   7.8147557998494293E-018
 cutting pot. ispin           1 iatom           7 ilm           4 rms   2.4298637249896141E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   6.4249909891444087E-017
 cutting pot. ispin           1 iatom           7 ilm           7 rms   5.3773335084794421E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   2.7951585436704080E-017
 cutting pot. ispin           1 iatom           7 ilm           9 rms   9.3230245642743630E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   6.2870988319673555E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   5.0083746474717434E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   6.9039030099323460E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   7.5164174325264470E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   3.3929835089529854E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   5.5330427901472995E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   2.9816883284793092E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   5.7070532671931760E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   3.2501366043797723E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   1.0104070916202372E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   1.2280414934610613E-004
 cutting pot. ispin           1 iatom           7 ilm          22 rms   2.6665088863270335E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   2.9109690056716041E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   6.0753260481340298E-018
 cutting pot. ispin           1 iatom           8 ilm           4 rms   6.9357261319100722E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   3.3690010615746738E-017
 cutting pot. ispin           1 iatom           8 ilm           7 rms   5.3773335084793576E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   1.1828390448569588E-016
 cutting pot. ispin           1 iatom           8 ilm           9 rms   9.3230245642747132E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   6.2870988319669815E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   1.7612257545025874E-017
 cutting pot. ispin           1 iatom           8 ilm          12 rms   6.9039030099320067E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   7.5164174325266465E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   6.1072918351758084E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   5.5330427901477180E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   5.6973292533586939E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   2.4476569676091292E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   3.2501366043797696E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   1.1259561215559230E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   1.2280414934609556E-004
 cutting pot. ispin           1 iatom           8 ilm          22 rms   4.8427099175389423E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   2.9109690056717895E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   9.9081885133959132E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   4.3263789236161659E-017
 cutting pot. ispin           1 iatom           9 ilm           6 rms   7.2119774526668301E-017
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.7772031283365173E-016
 cutting pot. ispin           1 iatom           9 ilm           9 rms   3.5839081242650197E-016
 cutting pot. ispin           1 iatom           9 ilm          10 rms   7.3570880856573526E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   1.3450592071793230E-017
 cutting pot. ispin           1 iatom           9 ilm          12 rms   5.7489978648373125E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   9.4599549348907575E-018
 cutting pot. ispin           1 iatom           9 ilm          14 rms   5.7489978648433461E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   7.4297313312936703E-017
 cutting pot. ispin           1 iatom           9 ilm          16 rms   7.3570880856327857E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   2.4192305750957034E-015
 cutting pot. ispin           1 iatom           9 ilm          18 rms   8.3667853153596473E-018
 cutting pot. ispin           1 iatom           9 ilm          19 rms   3.4746136288213447E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   3.0022484359586754E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   1.1431393307133001E-017
 cutting pot. ispin           1 iatom           9 ilm          23 rms   1.3813863669267207E-016
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.7961890792213285E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   5.9860991356447470E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.0293292625379671E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   6.0887902678847152E-017
 cutting pot. ispin           1 iatom          10 ilm           7 rms   5.3773335084810099E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   9.3230245642724255E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   5.5611295197598607E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   6.4360126042967712E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   4.3573500012424901E-017
 cutting pot. ispin           1 iatom          10 ilm          13 rms   7.5164174325311004E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   6.9039030099286045E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   5.5330427901611979E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   6.2870988319674857E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   4.5347881180411295E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   5.9944124147029959E-018
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.1146213202926927E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   5.0024859196308903E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   1.2280414933303762E-004
 cutting pot. ispin           1 iatom          10 ilm          23 rms   2.9109690056719603E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   3.2501366043694924E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   4.9671645612320576E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   2.7168034749857826E-017
 cutting pot. ispin           1 iatom          11 ilm           7 rms   5.3773335084797739E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   1.1768191899304853E-016
 cutting pot. ispin           1 iatom          11 ilm           9 rms   9.3230245642747381E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   6.2870988319670921E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   7.7360594189013431E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   6.9039030099320728E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   7.5164174325265598E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   5.8318519519268940E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   5.5330427901480162E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   4.5430508425403835E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   4.2557509056639633E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   3.2501366043796856E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   4.8370621486600598E-018
 cutting pot. ispin           1 iatom          11 ilm          20 rms   1.2280414934610098E-004
 cutting pot. ispin           1 iatom          11 ilm          22 rms   8.5866420461024886E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   2.9109690056717332E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   1.0647675113044747E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   5.2385926243596405E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   7.2013980225124727E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   6.2293592433563075E-017
 cutting pot. ispin           1 iatom          12 ilm           7 rms   5.3773335084805057E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   9.3230245642727833E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   4.7116593348836335E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   7.1428721010716931E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   3.5777929283457791E-017
 cutting pot. ispin           1 iatom          12 ilm          13 rms   7.5164174325310570E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   6.9039030099285860E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   5.5330427901613530E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   6.2870988319677459E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   5.8749982099994963E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   5.6063955144019188E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   1.1351304460822735E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   5.6665251598310009E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   1.2280414933304047E-004
 cutting pot. ispin           1 iatom          12 ilm          23 rms   2.9109690056718812E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   3.2501366043693959E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   9.2461840837265735E-017
 cutting pot. ispin           1 iatom          13 ilm           6 rms   6.6550622385834315E-017
 cutting pot. ispin           1 iatom          13 ilm           8 rms   1.8647565005000900E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   4.9952370582185571E-016
 cutting pot. ispin           1 iatom          13 ilm          10 rms   7.3570880856571727E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   2.4245421872495768E-017
 cutting pot. ispin           1 iatom          13 ilm          12 rms   5.7489978648367238E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   1.1772546825760669E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   5.7489978648427487E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   6.1142705484170246E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   7.3570880856327543E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   2.4190619441149883E-015
 cutting pot. ispin           1 iatom          13 ilm          18 rms   5.8435326073662735E-018
 cutting pot. ispin           1 iatom          13 ilm          19 rms   3.4746136288214293E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   7.1133355391034462E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   3.7274526705843188E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   1.8705363275595331E-016
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.1603011916682412E-017
10.11.2023 12:24:25:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:25:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:25:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:25:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1583.84548477 p =  -472.32380084

       valence  contribution :  s =    -0.42180748 p =    -0.28278966
                                d =    -5.43652290
                                ns      0.00138785
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -2062.30901779
                                   band energy per atom :   -6.1397321812

     coulomb  contribution :   0   1544.27616868  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00001199
     --------------------------------------------------------------------
     tot. coulomb contribution :   1544.27618067

     ex.-cor. contribution :   0   -137.92819910  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00186291
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -137.92633619

     eff. pot. contribution     :  -2935.71874540
     total double counting contribution                 :  -1529.36890092

   Total contribution of atom  1 = -3591.67791871
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.64066116 p =  -429.33742199

       valence  contribution :  s =    -0.28521500 p =    -0.19951005
                                d =    -1.88217471
                                ns      0.00161924
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.34336366
                                   band energy per atom :   -2.3652805137

     coulomb  contribution :   0   1423.72157787  1     -0.00032599
                               2      0.00000452  3      0.00000897
                               4      0.00005021
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.72131557

     ex.-cor. contribution :   0   -130.11682484  1     -0.00011977
                               2     -0.00000964  3      0.00000033
                               4      0.00220136
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11475255

     eff. pot. contribution     :  -2702.74102236
     total double counting contribution                 :  -1409.13445934

   Total contribution of atom  2 = -3309.47782300
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.64064624 p =  -429.33739401

       valence  contribution :  s =    -0.28521417 p =    -0.19950228
                                d =    -1.88215644
                                ns      0.00161933
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.34329381
                                   band energy per atom :   -2.3652535625

     coulomb  contribution :   0   1423.72184663  1     -0.00032603
                               2      0.00000482  3      0.00000896
                               4      0.00005023
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.72158460

     ex.-cor. contribution :   0   -130.11683221  1     -0.00011981
                               2     -0.00000974  3      0.00000033
                               4      0.00220144
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11476000

     eff. pot. contribution     :  -2702.74134417
     total double counting contribution                 :  -1409.13451956

   Total contribution of atom  3 = -3309.47781337
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.64064624 p =  -429.33739401

       valence  contribution :  s =    -0.28521417 p =    -0.19950228
                                d =    -1.88215644
                                ns      0.00161933
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.34329381
                                   band energy per atom :   -2.3652535625

     coulomb  contribution :   0   1423.72184663  1     -0.00032603
                               2      0.00000482  3      0.00000896
                               4      0.00005023
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.72158460

     ex.-cor. contribution :   0   -130.11683221  1     -0.00011981
                               2     -0.00000974  3      0.00000033
                               4      0.00220144
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11476000

     eff. pot. contribution     :  -2702.74134417
     total double counting contribution                 :  -1409.13451956

   Total contribution of atom  4 = -3309.47781337
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.64064624 p =  -429.33739401

       valence  contribution :  s =    -0.28521417 p =    -0.19950228
                                d =    -1.88215644
                                ns      0.00161933
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.34329381
                                   band energy per atom :   -2.3652535625

     coulomb  contribution :   0   1423.72184663  1     -0.00032603
                               2      0.00000482  3      0.00000896
                               4      0.00005023
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.72158460

     ex.-cor. contribution :   0   -130.11683221  1     -0.00011981
                               2     -0.00000974  3      0.00000033
                               4      0.00220144
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11476000

     eff. pot. contribution     :  -2702.74134417
     total double counting contribution                 :  -1409.13451956

   Total contribution of atom  5 = -3309.47781337
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.64066116 p =  -429.33742199

       valence  contribution :  s =    -0.28521500 p =    -0.19951005
                                d =    -1.88217471
                                ns      0.00161924
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.34336366
                                   band energy per atom :   -2.3652805137

     coulomb  contribution :   0   1423.72157787  1     -0.00032599
                               2      0.00000452  3      0.00000897
                               4      0.00005021
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.72131557

     ex.-cor. contribution :   0   -130.11682484  1     -0.00011977
                               2     -0.00000964  3      0.00000033
                               4      0.00220136
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11475255

     eff. pot. contribution     :  -2702.74102236
     total double counting contribution                 :  -1409.13445934

   Total contribution of atom  6 = -3309.47782300
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.64064624 p =  -429.33739401

       valence  contribution :  s =    -0.28521417 p =    -0.19950228
                                d =    -1.88215644
                                ns      0.00161933
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.34329381
                                   band energy per atom :   -2.3652535625

     coulomb  contribution :   0   1423.72184663  1     -0.00032603
                               2      0.00000482  3      0.00000896
                               4      0.00005023
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.72158460

     ex.-cor. contribution :   0   -130.11683221  1     -0.00011981
                               2     -0.00000974  3      0.00000033
                               4      0.00220144
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11476000

     eff. pot. contribution     :  -2702.74134417
     total double counting contribution                 :  -1409.13451956

   Total contribution of atom  7 = -3309.47781337
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.64064624 p =  -429.33739401

       valence  contribution :  s =    -0.28521417 p =    -0.19950228
                                d =    -1.88215644
                                ns      0.00161933
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.34329381
                                   band energy per atom :   -2.3652535625

     coulomb  contribution :   0   1423.72184663  1     -0.00032603
                               2      0.00000482  3      0.00000896
                               4      0.00005023
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.72158460

     ex.-cor. contribution :   0   -130.11683221  1     -0.00011981
                               2     -0.00000974  3      0.00000033
                               4      0.00220144
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11476000

     eff. pot. contribution     :  -2702.74134417
     total double counting contribution                 :  -1409.13451956

   Total contribution of atom  8 = -3309.47781337
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.64066116 p =  -429.33742199

       valence  contribution :  s =    -0.28521500 p =    -0.19951005
                                d =    -1.88217471
                                ns      0.00161924
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.34336366
                                   band energy per atom :   -2.3652805137

     coulomb  contribution :   0   1423.72157787  1     -0.00032599
                               2      0.00000452  3      0.00000897
                               4      0.00005021
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.72131557

     ex.-cor. contribution :   0   -130.11682484  1     -0.00011977
                               2     -0.00000964  3      0.00000033
                               4      0.00220136
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11475255

     eff. pot. contribution     :  -2702.74102236
     total double counting contribution                 :  -1409.13445934

   Total contribution of atom  9 = -3309.47782300
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.64064624 p =  -429.33739401

       valence  contribution :  s =    -0.28521417 p =    -0.19950228
                                d =    -1.88215644
                                ns      0.00161933
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.34329381
                                   band energy per atom :   -2.3652535625

     coulomb  contribution :   0   1423.72184663  1     -0.00032603
                               2      0.00000482  3      0.00000896
                               4      0.00005023
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.72158460

     ex.-cor. contribution :   0   -130.11683221  1     -0.00011981
                               2     -0.00000974  3      0.00000033
                               4      0.00220144
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11476000

     eff. pot. contribution     :  -2702.74134417
     total double counting contribution                 :  -1409.13451956

   Total contribution of atom 10 = -3309.47781337
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.64064624 p =  -429.33739401

       valence  contribution :  s =    -0.28521417 p =    -0.19950228
                                d =    -1.88215644
                                ns      0.00161933
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.34329381
                                   band energy per atom :   -2.3652535625

     coulomb  contribution :   0   1423.72184663  1     -0.00032603
                               2      0.00000482  3      0.00000896
                               4      0.00005023
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.72158460

     ex.-cor. contribution :   0   -130.11683221  1     -0.00011981
                               2     -0.00000974  3      0.00000033
                               4      0.00220144
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11476000

     eff. pot. contribution     :  -2702.74134417
     total double counting contribution                 :  -1409.13451956

   Total contribution of atom 11 = -3309.47781337
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.64064624 p =  -429.33739401

       valence  contribution :  s =    -0.28521417 p =    -0.19950228
                                d =    -1.88215644
                                ns      0.00161933
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.34329381
                                   band energy per atom :   -2.3652535625

     coulomb  contribution :   0   1423.72184663  1     -0.00032603
                               2      0.00000482  3      0.00000896
                               4      0.00005023
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.72158460

     ex.-cor. contribution :   0   -130.11683221  1     -0.00011981
                               2     -0.00000974  3      0.00000033
                               4      0.00220144
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11476000

     eff. pot. contribution     :  -2702.74134417
     total double counting contribution                 :  -1409.13451956

   Total contribution of atom 12 = -3309.47781337
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.64066116 p =  -429.33742199

       valence  contribution :  s =    -0.28521500 p =    -0.19951005
                                d =    -1.88217471
                                ns      0.00161924
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.34336366
                                   band energy per atom :   -2.3652805137

     coulomb  contribution :   0   1423.72157787  1     -0.00032599
                               2      0.00000452  3      0.00000897
                               4      0.00005021
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.72131557

     ex.-cor. contribution :   0   -130.11682484  1     -0.00011977
                               2     -0.00000964  3      0.00000033
                               4      0.00220136
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11475255

     eff. pot. contribution     :  -2702.74102236
     total double counting contribution                 :  -1409.13445934

   Total contribution of atom 13 = -3309.47782300
                                   sum of band energies :  -34.5228827364
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43305.41171769
                                eV  :  -589204.77074850
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:24:25:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            3
10.11.2023 12:24:25:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1189.6607235201141     
 Born           1   2.3343335206160630E-002
 Born           2   3.4412313686187535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   129.30253588998607     
 Born           1   4.5935553913010317E-002
 Born           2   1.4575474656904617E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6555808447406060     
 Born           1   4.3015677649774507E-002
 Born           2   1.2820882076761275E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6547860393388145     
 Born           1   4.3015677649967450E-002
 Born           2   1.2820882079958237E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.307696875533686     
 Born           1   4.3015677649767277E-002
 Born           2   1.2820882079237037E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6556726398907031     
 Born           1   4.5935553913020663E-002
 Born           2   1.4575474658778836E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.306828840825130     
 Born           1   4.3015677649979371E-002
 Born           2   1.2820882080613046E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.307696875529553     
 Born           1   4.3015677649981168E-002
 Born           2   1.2820882078226449E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.306993399100651     
 Born           1   4.5935553912987329E-002
 Born           2   1.4575474660999022E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6555808447408573     
 Born           1   4.3015677649768276E-002
 Born           2   1.2820882078185924E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.307696875531944     
 Born           1   4.3015677649979489E-002
 Born           2   1.2820882078104761E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6547860393381946     
 Born           1   4.3015677649762891E-002
 Born           2   1.2820882077893651E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6556726398908017     
 Born           1   4.5935553912993303E-002
 Born           2   1.4575474659822077E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1240.3652823072593     
 Born           1   2.3343335206160630E-002
 Born           2   3.4412313686187535E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   129.30253588998607     
 Born           1   4.5935553913010317E-002
 Born           2   1.4575474656904617E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6555808447406060     
 Born           1   4.3015677649774507E-002
 Born           2   1.2820882076761275E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6547860393388145     
 Born           1   4.3015677649967450E-002
 Born           2   1.2820882079958237E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.307696875533686     
 Born           1   4.3015677649767277E-002
 Born           2   1.2820882079237037E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6556726398907031     
 Born           1   4.5935553913020663E-002
 Born           2   1.4575474658778836E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.306828840825130     
 Born           1   4.3015677649979371E-002
 Born           2   1.2820882080613046E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.307696875529553     
 Born           1   4.3015677649981168E-002
 Born           2   1.2820882078226449E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.306993399100651     
 Born           1   4.5935553912987329E-002
 Born           2   1.4575474660999022E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6555808447408573     
 Born           1   4.3015677649768276E-002
 Born           2   1.2820882078185924E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.307696875531944     
 Born           1   4.3015677649979489E-002
 Born           2   1.2820882078104761E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6547860393381946     
 Born           1   4.3015677649762891E-002
 Born           2   1.2820882077893651E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6556726398908017     
 Born           1   4.5935553912993303E-002
 Born           2   1.4575474659822077E-004
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   109.03702490938575     
 Born           1   2.2631602960285664E-002
 Born           2   3.3201495995705678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   122.37495575041530     
 Born           1   4.5515353322419023E-002
 Born           2   1.4422891829038163E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6414998406962491     
 Born           1   4.2625440441699691E-002
 Born           2   1.2686895900919213E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6407070330618696     
 Born           1   4.2625440441900031E-002
 Born           2   1.2686895899241123E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.279545791691444     
 Born           1   4.2625440441681650E-002
 Born           2   1.2686895902236177E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6415913423442232     
 Born           1   4.5515353322415526E-002
 Born           2   1.4422891830170501E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.278679981062810     
 Born           1   4.2625440441905485E-002
 Born           2   1.2686895899284930E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.279545791687312     
 Born           1   4.2625440441876369E-002
 Born           2   1.2686895901517869E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.278844021059037     
 Born           1   4.5515353322425442E-002
 Born           2   1.4422891829397533E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6414998406965111     
 Born           1   4.2625440441690837E-002
 Born           2   1.2686895900976782E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.279545791689701     
 Born           1   4.2625440441894688E-002
 Born           2   1.2686895899826159E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6407070330612505     
 Born           1   4.2625440441706970E-002
 Born           2   1.2686895900547392E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6415913423443191     
 Born           1   4.5515353322412619E-002
 Born           2   1.4422891826888456E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1218.3503159122936     
 Born           1   2.2631602960285664E-002
 Born           2   3.3201495995705678E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   122.37495575041530     
 Born           1   4.5515353322419023E-002
 Born           2   1.4422891829038163E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6414998406962491     
 Born           1   4.2625440441699691E-002
 Born           2   1.2686895900919213E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6407070330618696     
 Born           1   4.2625440441900031E-002
 Born           2   1.2686895899241123E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.279545791691444     
 Born           1   4.2625440441681650E-002
 Born           2   1.2686895902236177E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6415913423442232     
 Born           1   4.5515353322415526E-002
 Born           2   1.4422891830170501E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.278679981062810     
 Born           1   4.2625440441905485E-002
 Born           2   1.2686895899284930E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.279545791687312     
 Born           1   4.2625440441876369E-002
 Born           2   1.2686895901517869E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.278844021059037     
 Born           1   4.5515353322425442E-002
 Born           2   1.4422891829397533E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6414998406965111     
 Born           1   4.2625440441690837E-002
 Born           2   1.2686895900976782E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.279545791689701     
 Born           1   4.2625440441894688E-002
 Born           2   1.2686895899826159E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6407070330612505     
 Born           1   4.2625440441706970E-002
 Born           2   1.2686895900547392E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6415913423443191     
 Born           1   4.5515353322412619E-002
 Born           2   1.4422891826888456E-004
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   83.048661003903419     
 Born           1   2.1330902398970519E-002
 Born           2   3.0993071388799304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   109.32402425671121     
 Born           1   4.4639718071005384E-002
 Born           2   1.4105931495331586E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6132799370882021     
 Born           1   4.1813211947868641E-002
 Born           2   1.2409090137547170E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6124911376626549     
 Born           1   4.1813211948039913E-002
 Born           2   1.2409090136218339E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.223126729203162     
 Born           1   4.1813211947863582E-002
 Born           2   1.2409090136527949E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6133708451614597     
 Born           1   4.4639718070993269E-002
 Born           2   1.4105931497310350E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.222265324439217     
 Born           1   4.1813211948033488E-002
 Born           2   1.2409090137300527E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.223126729199063     
 Born           1   4.1813211948037596E-002
 Born           2   1.2409090137704477E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.222428376174518     
 Born           1   4.4639718070993983E-002
 Born           2   1.4105931498081825E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6132799370884694     
 Born           1   4.1813211947868398E-002
 Born           2   1.2409090136908428E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.223126729201438     
 Born           1   4.1813211948013469E-002
 Born           2   1.2409090139390650E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6124911376620306     
 Born           1   4.1813211947861195E-002
 Born           2   1.2409090136262878E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6133708451615627     
 Born           1   4.4639718070984699E-002
 Born           2   1.4105931500380296E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1178.4854712800202     
 Born           1   2.1330902398970519E-002
 Born           2   3.0993071388799304E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   109.32402425671121     
 Born           1   4.4639718071005384E-002
 Born           2   1.4105931495331586E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6132799370882021     
 Born           1   4.1813211947868641E-002
 Born           2   1.2409090137547170E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6124911376626549     
 Born           1   4.1813211948039913E-002
 Born           2   1.2409090136218339E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.223126729203162     
 Born           1   4.1813211947863582E-002
 Born           2   1.2409090136527949E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6133708451614597     
 Born           1   4.4639718070993269E-002
 Born           2   1.4105931497310350E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.222265324439217     
 Born           1   4.1813211948033488E-002
 Born           2   1.2409090137300527E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.223126729199063     
 Born           1   4.1813211948037596E-002
 Born           2   1.2409090137704477E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.222428376174518     
 Born           1   4.4639718070993983E-002
 Born           2   1.4105931498081825E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6132799370884694     
 Born           1   4.1813211947868398E-002
 Born           2   1.2409090136908428E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.223126729201438     
 Born           1   4.1813211948013469E-002
 Born           2   1.2409090139390650E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6124911376620306     
 Born           1   4.1813211947861195E-002
 Born           2   1.2409090136262878E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6133708451615627     
 Born           1   4.4639718070984699E-002
 Born           2   1.4105931500380296E-004
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   95.581320660995246     
 Born           1   2.0910947021584601E-002
 Born           2   3.0284616820080086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   105.31457777433778     
 Born           1   4.4325351981451377E-002
 Born           2   1.3995390444419159E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5995671785082068     
 Born           1   4.1521158961870704E-002
 Born           2   1.2312096195866735E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5987802745898190     
 Born           1   4.1521158962070495E-002
 Born           2   1.2312096197484389E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.195709619366424     
 Born           1   4.1521158961872112E-002
 Born           2   1.2312096195177797E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5996577966391206     
 Born           1   4.4325351981426564E-002
 Born           2   1.3995390447095035E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.194850226983151     
 Born           1   4.1521158962061079E-002
 Born           2   1.2312096198722637E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.195709619362333     
 Born           1   4.1521158962076726E-002
 Born           2   1.2312096197203469E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.195012873121575     
 Born           1   4.4325351981429027E-002
 Born           2   1.3995390446503841E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5995671785084689     
 Born           1   4.1521158961860288E-002
 Born           2   1.2312096197358101E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.195709619364715     
 Born           1   4.1521158962071161E-002
 Born           2   1.2312096194457405E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5987802745892079     
 Born           1   4.1521158961872626E-002
 Born           2   1.2312096196627869E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5996577966392218     
 Born           1   4.4325351981437208E-002
 Born           2   1.3995390445116978E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1165.0771081769062     
 Born           1   2.0910947021584601E-002
 Born           2   3.0284616820080086E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   105.31457777433778     
 Born           1   4.4325351981451377E-002
 Born           2   1.3995390444419159E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5995671785082068     
 Born           1   4.1521158961870704E-002
 Born           2   1.2312096195866735E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5987802745898190     
 Born           1   4.1521158962070495E-002
 Born           2   1.2312096197484389E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.195709619366424     
 Born           1   4.1521158961872112E-002
 Born           2   1.2312096195177797E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5996577966391206     
 Born           1   4.4325351981426564E-002
 Born           2   1.3995390447095035E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.194850226983151     
 Born           1   4.1521158962061079E-002
 Born           2   1.2312096198722637E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.195709619362333     
 Born           1   4.1521158962076726E-002
 Born           2   1.2312096197203469E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.195012873121575     
 Born           1   4.4325351981429027E-002
 Born           2   1.3995390446503841E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5995671785084689     
 Born           1   4.1521158961860288E-002
 Born           2   1.2312096197358101E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.195709619364715     
 Born           1   4.1521158962071161E-002
 Born           2   1.2312096194457405E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5987802745892079     
 Born           1   4.1521158961872626E-002
 Born           2   1.2312096196627869E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5996577966392218     
 Born           1   4.4325351981437208E-002
 Born           2   1.3995390445116978E-004
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   105.99863546340546     
 Born           1   2.0943007261245063E-002
 Born           2   3.0373274450324661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   106.90843777128833     
 Born           1   4.4377595154978161E-002
 Born           2   1.4028653564346358E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5835423455435693     
 Born           1   4.1567201644879169E-002
 Born           2   1.2340576252620723E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5827574890891745     
 Born           1   4.1567201645077954E-002
 Born           2   1.2340576250197770E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.163664639334545     
 Born           1   4.1567201644889584E-002
 Born           2   1.2340576250966550E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5836326291866731     
 Born           1   4.4377595155003412E-002
 Born           2   1.4028653562457940E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.162807203374093     
 Born           1   4.1567201645077156E-002
 Born           2   1.2340576250691393E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.163664639330458     
 Born           1   4.1567201645081091E-002
 Born           2   1.2340576250543123E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.162969606759789     
 Born           1   4.4377595155027198E-002
 Born           2   1.4028653561923206E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5835423455438260     
 Born           1   4.1567201644904232E-002
 Born           2   1.2340576250557961E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.163664639332831     
 Born           1   4.1567201645051025E-002
 Born           2   1.2340576251811033E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5827574890885678     
 Born           1   4.1567201644879613E-002
 Born           2   1.2340576252179203E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5836326291867744     
 Born           1   4.4377595155020974E-002
 Born           2   1.4028653562548572E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1162.7562775998128     
 Born           1   2.0943007261245063E-002
 Born           2   3.0373274450324661E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   106.90843777128833     
 Born           1   4.4377595154978161E-002
 Born           2   1.4028653564346358E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5835423455435693     
 Born           1   4.1567201644879169E-002
 Born           2   1.2340576252620723E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5827574890891745     
 Born           1   4.1567201645077954E-002
 Born           2   1.2340576250197770E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.163664639334545     
 Born           1   4.1567201644889584E-002
 Born           2   1.2340576250966550E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5836326291866731     
 Born           1   4.4377595155003412E-002
 Born           2   1.4028653562457940E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.162807203374093     
 Born           1   4.1567201645077156E-002
 Born           2   1.2340576250691393E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.163664639330458     
 Born           1   4.1567201645081091E-002
 Born           2   1.2340576250543123E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.162969606759789     
 Born           1   4.4377595155027198E-002
 Born           2   1.4028653561923206E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5835423455438260     
 Born           1   4.1567201644904232E-002
 Born           2   1.2340576250557961E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.163664639332831     
 Born           1   4.1567201645051025E-002
 Born           2   1.2340576251811033E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5827574890885678     
 Born           1   4.1567201644879613E-002
 Born           2   1.2340576252179203E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5836326291867744     
 Born           1   4.4377595155020974E-002
 Born           2   1.4028653562548572E-004
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   108.38256117944761     
 Born           1   2.1001839185158456E-002
 Born           2   3.0535364408476591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   109.84931514544223     
 Born           1   4.4474227977638392E-002
 Born           2   1.4089465619015226E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5550536699794577     
 Born           1   4.1652490179853237E-002
 Born           2   1.2392659497893909E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5542724541002260     
 Born           1   4.1652490180047352E-002
 Born           2   1.2392659498373205E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.106695629582751     
 Born           1   4.1652490179857893E-002
 Born           2   1.2392659497720510E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5551433596745641     
 Born           1   4.4474227977648287E-002
 Born           2   1.4089465618613751E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.105841673449786     
 Born           1   4.1652490180037666E-002
 Born           2   1.2392659499090272E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.106695629578677     
 Born           1   4.1652490180036139E-002
 Born           2   1.2392659500297265E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.106003644869604     
 Born           1   4.4474227977646857E-002
 Born           2   1.4089465616681714E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5550536699797153     
 Born           1   4.1652490179870903E-002
 Born           2   1.2392659497023761E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.106695629581052     
 Born           1   4.1652490180057927E-002
 Born           2   1.2392659497853869E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5542724540996149     
 Born           1   4.1652490179852043E-002
 Born           2   1.2392659500910132E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5551433596746662     
 Born           1   4.4474227977662636E-002
 Born           2   1.4089465618083303E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1158.6315925343399     
 Born           1   2.1001839185158456E-002
 Born           2   3.0535364408476591E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   109.84931514544223     
 Born           1   4.4474227977638392E-002
 Born           2   1.4089465619015226E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5550536699794577     
 Born           1   4.1652490179853237E-002
 Born           2   1.2392659497893909E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5542724541002260     
 Born           1   4.1652490180047352E-002
 Born           2   1.2392659498373205E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.106695629582751     
 Born           1   4.1652490179857893E-002
 Born           2   1.2392659497720510E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5551433596745641     
 Born           1   4.4474227977648287E-002
 Born           2   1.4089465618613751E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.105841673449786     
 Born           1   4.1652490180037666E-002
 Born           2   1.2392659499090272E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.106695629578677     
 Born           1   4.1652490180036139E-002
 Born           2   1.2392659500297265E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.106003644869604     
 Born           1   4.4474227977646857E-002
 Born           2   1.4089465616681714E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5550536699797153     
 Born           1   4.1652490179870903E-002
 Born           2   1.2392659497023761E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.106695629581052     
 Born           1   4.1652490180057927E-002
 Born           2   1.2392659497853869E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5542724540996149     
 Born           1   4.1652490179852043E-002
 Born           2   1.2392659500910132E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5551433596746662     
 Born           1   4.4474227977662636E-002
 Born           2   1.4089465618083303E-004
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   112.43310485513473     
 Born           1   2.1089223727095544E-002
 Born           2   3.0775103164144046E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   114.26835331271262     
 Born           1   4.4619823913736333E-002
 Born           2   1.4179518358350496E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5146683639210616     
 Born           1   4.1781268233247404E-002
 Born           2   1.2469821144033596E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5138923102279938     
 Born           1   4.1781268233438001E-002
 Born           2   1.2469821144632480E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.025936864918057     
 Born           1   4.1781268233247862E-002
 Born           2   1.2469821144330047E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5147572131731524     
 Born           1   4.4619823913716342E-002
 Born           2   1.4179518360194848E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.025087845469969     
 Born           1   4.1781268233434241E-002
 Born           2   1.2469821144871665E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.025936864913998     
 Born           1   4.1781268233452830E-002
 Born           2   1.2469821142778998E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.025249203699795     
 Born           1   4.4619823913722691E-002
 Born           2   1.4179518359742094E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5146683639213085     
 Born           1   4.1781268233293103E-002
 Born           2   1.2469821141318448E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.025936864916384     
 Born           1   4.1781268233445280E-002
 Born           2   1.2469821143041267E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5138923102274040     
 Born           1   4.1781268233258097E-002
 Born           2   1.2469821144734007E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5147572131732483     
 Born           1   4.4619823913742349E-002
 Born           2   1.4179518360215264E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1152.7772563158544     
 Born           1   2.1089223727095544E-002
 Born           2   3.0775103164144046E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   114.26835331271262     
 Born           1   4.4619823913736333E-002
 Born           2   1.4179518358350496E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5146683639210616     
 Born           1   4.1781268233247404E-002
 Born           2   1.2469821144033596E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5138923102279938     
 Born           1   4.1781268233438001E-002
 Born           2   1.2469821144632480E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.025936864918057     
 Born           1   4.1781268233247862E-002
 Born           2   1.2469821144330047E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5147572131731524     
 Born           1   4.4619823913716342E-002
 Born           2   1.4179518360194848E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.025087845469969     
 Born           1   4.1781268233434241E-002
 Born           2   1.2469821144871665E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.025936864913998     
 Born           1   4.1781268233452830E-002
 Born           2   1.2469821142778998E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.025249203699795     
 Born           1   4.4619823913722691E-002
 Born           2   1.4179518359742094E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5146683639213085     
 Born           1   4.1781268233293103E-002
 Born           2   1.2469821141318448E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.025936864916384     
 Born           1   4.1781268233445280E-002
 Born           2   1.2469821143041267E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5138923102274040     
 Born           1   4.1781268233258097E-002
 Born           2   1.2469821144734007E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5147572131732483     
 Born           1   4.4619823913742349E-002
 Born           2   1.4179518360215264E-004
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   118.41669094726952     
 Born           1   2.1207172432462423E-002
 Born           2   3.1097840102754809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   120.36446463487867     
 Born           1   4.4821011584416488E-002
 Born           2   1.4301276979577748E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4631893432671381     
 Born           1   4.1959684198260044E-002
 Born           2   1.2574210314318288E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4624198719747792     
 Born           1   4.1959684198450017E-002
 Born           2   1.2574210313447002E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.922993961802836     
 Born           1   4.1959684198266844E-002
 Born           2   1.2574210315878699E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4632771238159981     
 Born           1   4.4821011584388337E-002
 Born           2   1.4301276982161190E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.922151241232996     
 Born           1   4.1959684198448401E-002
 Born           2   1.2574210314195985E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.922993961798818     
 Born           1   4.1959684198444806E-002
 Born           2   1.2574210314146933E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.922311816517574     
 Born           1   4.4821011584398600E-002
 Born           2   1.4301276982299230E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4631893432673877     
 Born           1   4.1959684198251579E-002
 Born           2   1.2574210316327093E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.922993961801176     
 Born           1   4.1959684198434946E-002
 Born           2   1.2574210314909013E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4624198719742010     
 Born           1   4.1959684198252474E-002
 Born           2   1.2574210315111111E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4632771238160940     
 Born           1   4.4821011584405802E-002
 Born           2   1.4301276980604116E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1145.2729546023302     
 Born           1   2.1207172432462423E-002
 Born           2   3.1097840102754809E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   120.36446463487867     
 Born           1   4.4821011584416488E-002
 Born           2   1.4301276979577748E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4631893432671381     
 Born           1   4.1959684198260044E-002
 Born           2   1.2574210314318288E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4624198719747792     
 Born           1   4.1959684198450017E-002
 Born           2   1.2574210313447002E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.922993961802836     
 Born           1   4.1959684198266844E-002
 Born           2   1.2574210315878699E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4632771238159981     
 Born           1   4.4821011584388337E-002
 Born           2   1.4301276982161190E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.922151241232996     
 Born           1   4.1959684198448401E-002
 Born           2   1.2574210314195985E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.922993961798818     
 Born           1   4.1959684198444806E-002
 Born           2   1.2574210314146933E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.922311816517574     
 Born           1   4.4821011584398600E-002
 Born           2   1.4301276982299230E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4631893432673877     
 Born           1   4.1959684198251579E-002
 Born           2   1.2574210316327093E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.922993961801176     
 Born           1   4.1959684198434946E-002
 Born           2   1.2574210314909013E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4624198719742010     
 Born           1   4.1959684198252474E-002
 Born           2   1.2574210315111111E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4632771238160940     
 Born           1   4.4821011584405802E-002
 Born           2   1.4301276980604116E-004
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   126.67850104403458     
 Born           1   2.1357105696861639E-002
 Born           2   3.1508946214093654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   128.41517606032545     
 Born           1   4.5086541243060253E-002
 Born           2   1.4458031949062886E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4152640617115022     
 Born           1   4.2195848223473220E-002
 Born           2   1.2708694198126271E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4008607365516488     
 Born           1   4.2195848223675995E-002
 Born           2   1.2708694199696963E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.837418070282300     
 Born           1   4.2195848223494002E-002
 Born           2   1.2708694197256573E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4221540179103291     
 Born           1   4.5086541243061849E-002
 Born           2   1.4458031950709925E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.799042915389213     
 Born           1   4.2195848223671256E-002
 Born           2   1.2708694199354520E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.837418070275731     
 Born           1   4.2195848223683663E-002
 Born           2   1.2708694199515830E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.799202552562459     
 Born           1   4.5086541243065346E-002
 Born           2   1.4458031950945126E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4152640617117447     
 Born           1   4.2195848223496597E-002
 Born           2   1.2708694197775426E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.837418070284373     
 Born           1   4.2195848223668744E-002
 Born           2   1.2708694197456993E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4008607365510963     
 Born           1   4.2195848223485093E-002
 Born           2   1.2708694199168168E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4221540179106595     
 Born           1   4.5086541243063029E-002
 Born           2   1.4458031950755220E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1136.1640101083408     
 Born           1   2.1357105696861639E-002
 Born           2   3.1508946214093654E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   128.41517606032545     
 Born           1   4.5086541243060253E-002
 Born           2   1.4458031949062886E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4152640617115022     
 Born           1   4.2195848223473220E-002
 Born           2   1.2708694198126271E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4008607365516488     
 Born           1   4.2195848223675995E-002
 Born           2   1.2708694199696963E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.837418070282300     
 Born           1   4.2195848223494002E-002
 Born           2   1.2708694197256573E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4221540179103291     
 Born           1   4.5086541243061849E-002
 Born           2   1.4458031950709925E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.799042915389213     
 Born           1   4.2195848223671256E-002
 Born           2   1.2708694199354520E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.837418070275731     
 Born           1   4.2195848223683663E-002
 Born           2   1.2708694199515830E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.799202552562459     
 Born           1   4.5086541243065346E-002
 Born           2   1.4458031950945126E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4152640617117447     
 Born           1   4.2195848223496597E-002
 Born           2   1.2708694197775426E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.837418070284373     
 Born           1   4.2195848223668744E-002
 Born           2   1.2708694197456993E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4008607365510963     
 Born           1   4.2195848223485093E-002
 Born           2   1.2708694199168168E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4221540179106595     
 Born           1   4.5086541243063029E-002
 Born           2   1.4458031950755220E-004
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   137.65446372786514     
 Born           1   2.1538315760050053E-002
 Born           2   3.2011590488271000E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   138.78733545959733     
 Born           1   4.5427342835472138E-002
 Born           2   1.4653951400155811E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4290199357874096     
 Born           1   4.2499880841250684E-002
 Born           2   1.2876902472112926E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3303847944735896     
 Born           1   4.2499880841436750E-002
 Born           2   1.2876902470694245E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.864995569721547     
 Born           1   4.2499880841259864E-002
 Born           2   1.2876902471265874E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4359756440233706     
 Born           1   4.5427342835468960E-002
 Born           2   1.4653951399552179E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.658102480294605     
 Born           1   4.2499880841453785E-002
 Born           2   1.2876902469409902E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.864995569714939     
 Born           1   4.2499880841441254E-002
 Born           2   1.2876902471601400E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.658261041406355     
 Born           1   4.5427342835471257E-002
 Born           2   1.4653951398056034E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4290199357876450     
 Born           1   4.2499880841243898E-002
 Born           2   1.2876902472639957E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.864995569723652     
 Born           1   4.2499880841478301E-002
 Born           2   1.2876902470938020E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3303847944730416     
 Born           1   4.2499880841246541E-002
 Born           2   1.2876902472477438E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4359756440236975     
 Born           1   4.5427342835467330E-002
 Born           2   1.4653951397570843E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1125.3960743842035     
 Born           1   2.1538315760050053E-002
 Born           2   3.2011590488271000E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   138.78733545959733     
 Born           1   4.5427342835472138E-002
 Born           2   1.4653951400155811E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4290199357874096     
 Born           1   4.2499880841250684E-002
 Born           2   1.2876902472112926E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3303847944735896     
 Born           1   4.2499880841436750E-002
 Born           2   1.2876902470694245E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.864995569721547     
 Born           1   4.2499880841259864E-002
 Born           2   1.2876902471265874E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4359756440233706     
 Born           1   4.5427342835468960E-002
 Born           2   1.4653951399552179E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.658102480294605     
 Born           1   4.2499880841453785E-002
 Born           2   1.2876902469409902E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.864995569714939     
 Born           1   4.2499880841441254E-002
 Born           2   1.2876902471601400E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.658261041406355     
 Born           1   4.5427342835471257E-002
 Born           2   1.4653951398056034E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4290199357876450     
 Born           1   4.2499880841243898E-002
 Born           2   1.2876902472639957E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.864995569723652     
 Born           1   4.2499880841478301E-002
 Born           2   1.2876902470938020E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3303847944730416     
 Born           1   4.2499880841246541E-002
 Born           2   1.2876902472477438E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4359756440236975     
 Born           1   4.5427342835467330E-002
 Born           2   1.4653951397570843E-004
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   151.87636453182824     
 Born           1   2.1745197878330666E-002
 Born           2   3.2602529698097841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   151.94201919912985     
 Born           1   4.5856574090764067E-002
 Born           2   1.4894137594554131E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4485581254398996     
 Born           1   4.2883951053386021E-002
 Born           2   1.3083275018720605E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2522754129561795     
 Born           1   4.2883951053570721E-002
 Born           2   1.3083275019655608E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.904153667183463     
 Born           1   4.2883951053378284E-002
 Born           2   1.3083275018932800E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4555955527762521     
 Born           1   4.5856574090792190E-002
 Born           2   1.4894137595743837E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.501896481621305     
 Born           1   4.2883951053579679E-002
 Born           2   1.3083275019045275E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.904153667176818     
 Born           1   4.2883951053574482E-002
 Born           2   1.3083275019850287E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.502053847745117     
 Born           1   4.5856574090774635E-002
 Born           2   1.4894137596947125E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4485581254401376     
 Born           1   4.2883951053382316E-002
 Born           2   1.3083275020226603E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.904153667185604     
 Born           1   4.2883951053582073E-002
 Born           2   1.3083275018587601E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2522754129556564     
 Born           1   4.2883951053379311E-002
 Born           2   1.3083275019925739E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4555955527765816     
 Born           1   4.5856574090747275E-002
 Born           2   1.4894137597742783E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1112.7089031727310     
 Born           1   2.1745197878330666E-002
 Born           2   3.2602529698097841E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   151.94201919912985     
 Born           1   4.5856574090764067E-002
 Born           2   1.4894137594554131E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4485581254398996     
 Born           1   4.2883951053386021E-002
 Born           2   1.3083275018720605E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2522754129561795     
 Born           1   4.2883951053570721E-002
 Born           2   1.3083275019655608E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.904153667183463     
 Born           1   4.2883951053378284E-002
 Born           2   1.3083275018932800E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4555955527762521     
 Born           1   4.5856574090792190E-002
 Born           2   1.4894137595743837E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.501896481621305     
 Born           1   4.2883951053579679E-002
 Born           2   1.3083275019045275E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.904153667176818     
 Born           1   4.2883951053574482E-002
 Born           2   1.3083275019850287E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.502053847745117     
 Born           1   4.5856574090774635E-002
 Born           2   1.4894137596947125E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4485581254401376     
 Born           1   4.2883951053382316E-002
 Born           2   1.3083275020226603E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.904153667185604     
 Born           1   4.2883951053582073E-002
 Born           2   1.3083275018587601E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2522754129556564     
 Born           1   4.2883951053379311E-002
 Born           2   1.3083275019925739E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4555955527765816     
 Born           1   4.5856574090747275E-002
 Born           2   1.4894137597742783E-004
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   169.95417862208151     
 Born           1   2.1962432732194948E-002
 Born           2   3.3264447174561417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   168.41947279298438     
 Born           1   4.6389630015965772E-002
 Born           2   1.5184677747802800E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4754379234950967     
 Born           1   4.3362277201873030E-002
 Born           2   1.3333104275468991E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1678610984256759     
 Born           1   4.3362277202063600E-002
 Born           2   1.3333104279494772E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.958013448446554     
 Born           1   4.3362277201863406E-002
 Born           2   1.3333104275259735E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4825755371627940     
 Born           1   4.6389630015967902E-002
 Born           2   1.5184677747095933E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.333081741385975     
 Born           1   4.3362277202053955E-002
 Born           2   1.3333104278399042E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.958013448439823     
 Born           1   4.3362277202081384E-002
 Born           2   1.3333104279297052E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.333237813066315     
 Born           1   4.6389630015984076E-002
 Born           2   1.5184677745703465E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4754379234953419     
 Born           1   4.3362277201879046E-002
 Born           2   1.3333104276920814E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.958013448448737     
 Born           1   4.3362277202050575E-002
 Born           2   1.3333104279302955E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1678610984251838     
 Born           1   4.3362277201858881E-002
 Born           2   1.3333104277112929E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4825755371631262     
 Born           1   4.6389630015969775E-002
 Born           2   1.5184677748145335E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1097.4692947242024     
 Born           1   2.1962432732194948E-002
 Born           2   3.3264447174561417E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   168.41947279298438     
 Born           1   4.6389630015965772E-002
 Born           2   1.5184677747802800E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4754379234950967     
 Born           1   4.3362277201873030E-002
 Born           2   1.3333104275468991E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1678610984256759     
 Born           1   4.3362277202063600E-002
 Born           2   1.3333104279494772E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.958013448446554     
 Born           1   4.3362277201863406E-002
 Born           2   1.3333104275259735E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4825755371627940     
 Born           1   4.6389630015967902E-002
 Born           2   1.5184677747095933E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.333081741385975     
 Born           1   4.3362277202053955E-002
 Born           2   1.3333104278399042E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.958013448439823     
 Born           1   4.3362277202081384E-002
 Born           2   1.3333104279297052E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.333237813066315     
 Born           1   4.6389630015984076E-002
 Born           2   1.5184677745703465E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4754379234953419     
 Born           1   4.3362277201879046E-002
 Born           2   1.3333104276920814E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.958013448448737     
 Born           1   4.3362277202050575E-002
 Born           2   1.3333104279302955E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1678610984251838     
 Born           1   4.3362277201858881E-002
 Born           2   1.3333104277112929E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4825755371631262     
 Born           1   4.6389630015969775E-002
 Born           2   1.5184677748145335E-004
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   192.50216571156960     
 Born           1   2.2157098391487436E-002
 Born           2   3.3952826073935631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   188.77441195053734     
 Born           1   4.7044058261310480E-002
 Born           2   1.5532668854545788E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5113901949799642     
 Born           1   4.3951039080120081E-002
 Born           2   1.3632554588143402E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0784209500609307     
 Born           1   4.3951039080351362E-002
 Born           2   1.3632554585887315E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.030039511507834     
 Born           1   4.3951039080119700E-002
 Born           2   1.3632554587225050E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5186493302070110     
 Born           1   4.7044058261313991E-002
 Born           2   1.5532668854609773E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.154216298528453     
 Born           1   4.3951039080332578E-002
 Born           2   1.3632554586974705E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.030039511501032     
 Born           1   4.3951039080348024E-002
 Born           2   1.3632554585943826E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.154370993983658     
 Born           1   4.7044058261304492E-002
 Born           2   1.5532668854302911E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5113901949802093     
 Born           1   4.3951039080108563E-002
 Born           2   1.3632554589185328E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.030039511510083     
 Born           1   4.3951039080326722E-002
 Born           2   1.3632554586233577E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0784209500604707     
 Born           1   4.3951039080114024E-002
 Born           2   1.3632554588480805E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5186493302073538     
 Born           1   4.7044058261304561E-002
 Born           2   1.5532668856429530E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1078.4274541385255     
 Born           1   2.2157098391487436E-002
 Born           2   3.3952826073935631E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   188.77441195053734     
 Born           1   4.7044058261310480E-002
 Born           2   1.5532668854545788E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5113901949799642     
 Born           1   4.3951039080120081E-002
 Born           2   1.3632554588143402E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0784209500609307     
 Born           1   4.3951039080351362E-002
 Born           2   1.3632554585887315E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.030039511507834     
 Born           1   4.3951039080119700E-002
 Born           2   1.3632554587225050E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5186493302070110     
 Born           1   4.7044058261313991E-002
 Born           2   1.5532668854609773E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.154216298528453     
 Born           1   4.3951039080332578E-002
 Born           2   1.3632554586974705E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.030039511501032     
 Born           1   4.3951039080348024E-002
 Born           2   1.3632554585943826E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.154370993983658     
 Born           1   4.7044058261304492E-002
 Born           2   1.5532668854302911E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5113901949802093     
 Born           1   4.3951039080108563E-002
 Born           2   1.3632554589185328E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.030039511510083     
 Born           1   4.3951039080326722E-002
 Born           2   1.3632554586233577E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0784209500604707     
 Born           1   4.3951039080114024E-002
 Born           2   1.3632554588480805E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5186493302073538     
 Born           1   4.7044058261304561E-002
 Born           2   1.5532668856429530E-004
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   219.94940935953437     
 Born           1   2.2267243187064335E-002
 Born           2   3.4575823597373169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   213.40885301529565     
 Born           1   4.7839280157512896E-002
 Born           2   1.5946179050325306E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5582700593233811     
 Born           1   4.4668108465648559E-002
 Born           2   1.3988625700785026E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9850498578598463     
 Born           1   4.4668108465857441E-002
 Born           2   1.3988625698922735E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.123945292810376     
 Born           1   4.4668108465650481E-002
 Born           2   1.3988625700600104E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5656752489930863     
 Born           1   4.7839280157525081E-002
 Born           2   1.5946179047864162E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9674898636642855     
 Born           1   4.4668108465858468E-002
 Born           2   1.3988625699322527E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.123945292803468     
 Born           1   4.4668108465846554E-002
 Born           2   1.3988625700231332E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9676431133297889     
 Born           1   4.7839280157523166E-002
 Born           2   1.5946179048344916E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5582700593236209     
 Born           1   4.4668108465648816E-002
 Born           2   1.3988625699172384E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.123945292812691     
 Born           1   4.4668108465861618E-002
 Born           2   1.3988625699959869E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9850498578594085     
 Born           1   4.4668108465640816E-002
 Born           2   1.3988625701010404E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5656752489934211     
 Born           1   4.7839280157535753E-002
 Born           2   1.5946179047052352E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1053.4214099410399     
 Born           1   2.2267243187064335E-002
 Born           2   3.4575823597373169E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   213.40885301529565     
 Born           1   4.7839280157512896E-002
 Born           2   1.5946179050325306E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5582700593233811     
 Born           1   4.4668108465648559E-002
 Born           2   1.3988625700785026E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9850498578598463     
 Born           1   4.4668108465857441E-002
 Born           2   1.3988625698922735E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.123945292810376     
 Born           1   4.4668108465650481E-002
 Born           2   1.3988625700600104E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5656752489930863     
 Born           1   4.7839280157525081E-002
 Born           2   1.5946179047864162E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.9674898636642855     
 Born           1   4.4668108465858468E-002
 Born           2   1.3988625699322527E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.123945292803468     
 Born           1   4.4668108465846554E-002
 Born           2   1.3988625700231332E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.9676431133297889     
 Born           1   4.7839280157523166E-002
 Born           2   1.5946179048344916E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5582700593236209     
 Born           1   4.4668108465648816E-002
 Born           2   1.3988625699172384E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.123945292812691     
 Born           1   4.4668108465861618E-002
 Born           2   1.3988625699959869E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9850498578594085     
 Born           1   4.4668108465640816E-002
 Born           2   1.3988625701010404E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5656752489934211     
 Born           1   4.7839280157535753E-002
 Born           2   1.5946179047052352E-004
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   252.15991801658453     
 Born           1   2.2189571006534563E-002
 Born           2   3.4970116314277158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   242.23559225404350     
 Born           1   4.8795943442383749E-002
 Born           2   1.6434078332785935E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6179697406706071     
 Born           1   4.5532437187670159E-002
 Born           2   1.4409002072086617E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8884635263754106     
 Born           1   4.5532437187884911E-002
 Born           2   1.4409002074181832E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.243518670508102     
 Born           1   4.5532437187666745E-002
 Born           2   1.4409002072971510E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6255489476199303     
 Born           1   4.8795943442395552E-002
 Born           2   1.6434078332534764E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7743339638586910     
 Born           1   4.5532437187893619E-002
 Born           2   1.4409002073379379E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.243518670501071     
 Born           1   4.5532437187896145E-002
 Born           2   1.4409002074775978E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7744856991061990     
 Born           1   4.8795943442382333E-002
 Born           2   1.6434078334368998E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6179697406708478     
 Born           1   4.5532437187656184E-002
 Born           2   1.4409002073686669E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.243518670510472     
 Born           1   4.5532437187900156E-002
 Born           2   1.4409002071886766E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8884635263749878     
 Born           1   4.5532437187682462E-002
 Born           2   1.4409002072424330E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6255489476202696     
 Born           1   4.8795943442369989E-002
 Born           2   1.6434078334679001E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1019.1902407158334     
 Born           1   2.2189571006534563E-002
 Born           2   3.4970116314277158E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   242.23559225404350     
 Born           1   4.8795943442383749E-002
 Born           2   1.6434078332785935E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6179697406706071     
 Born           1   4.5532437187670159E-002
 Born           2   1.4409002072086617E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.8884635263754106     
 Born           1   4.5532437187884911E-002
 Born           2   1.4409002074181832E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.243518670508102     
 Born           1   4.5532437187666745E-002
 Born           2   1.4409002072971510E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6255489476199303     
 Born           1   4.8795943442395552E-002
 Born           2   1.6434078332534764E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.7743339638586910     
 Born           1   4.5532437187893619E-002
 Born           2   1.4409002073379379E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.243518670501071     
 Born           1   4.5532437187896145E-002
 Born           2   1.4409002074775978E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.7744856991061990     
 Born           1   4.8795943442382333E-002
 Born           2   1.6434078334368998E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6179697406708478     
 Born           1   4.5532437187656184E-002
 Born           2   1.4409002073686669E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.243518670510472     
 Born           1   4.5532437187900156E-002
 Born           2   1.4409002071886766E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.8884635263749878     
 Born           1   4.5532437187682462E-002
 Born           2   1.4409002072424330E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6255489476202696     
 Born           1   4.8795943442369989E-002
 Born           2   1.6434078334679001E-004
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   287.85703887575102     
 Born           1   2.1777370661984857E-002
 Born           2   3.4889473520328590E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   274.16734140284819     
 Born           1   4.9934615717743699E-002
 Born           2   1.7005623862242043E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6922631556355450     
 Born           1   4.6562834152762848E-002
 Born           2   1.4901687955662843E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9323764634485663     
 Born           1   4.6562834152998098E-002
 Born           2   1.4901687954943250E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.392310935547020     
 Born           1   4.6562834152772112E-002
 Born           2   1.4901687955862447E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7000478005351498     
 Born           1   4.9934615717756009E-002
 Born           2   1.7005623859778354E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8679532218854948     
 Born           1   4.6562834153009887E-002
 Born           2   1.4901687954262466E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.392310935539838     
 Born           1   4.6562834152998347E-002
 Born           2   1.4901687954637467E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8620464737009783     
 Born           1   4.9934615717757133E-002
 Born           2   1.7005623860732907E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6922631556357883     
 Born           1   4.6562834152754341E-002
 Born           2   1.4901687955857053E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.392310935549485     
 Born           1   4.6562834153030960E-002
 Born           2   1.4901687953503538E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9323764634424787     
 Born           1   4.6562834152767019E-002
 Born           2   1.4901687956002532E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7000478005354935     
 Born           1   4.9934615717761560E-002
 Born           2   1.7005623859629477E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   971.74700306468003     
 Born           1   2.1777370661984857E-002
 Born           2   3.4889473520328590E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   274.16734140284819     
 Born           1   4.9934615717743699E-002
 Born           2   1.7005623862242043E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6922631556355450     
 Born           1   4.6562834152762848E-002
 Born           2   1.4901687955662843E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9323764634485663     
 Born           1   4.6562834152998098E-002
 Born           2   1.4901687954943250E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.392310935547020     
 Born           1   4.6562834152772112E-002
 Born           2   1.4901687955862447E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7000478005351498     
 Born           1   4.9934615717756009E-002
 Born           2   1.7005623859778354E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.8679532218854948     
 Born           1   4.6562834153009887E-002
 Born           2   1.4901687954262466E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.392310935539838     
 Born           1   4.6562834152998347E-002
 Born           2   1.4901687954637467E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.8620464737009783     
 Born           1   4.9934615717757133E-002
 Born           2   1.7005623860732907E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6922631556357883     
 Born           1   4.6562834152754341E-002
 Born           2   1.4901687955857053E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.392310935549485     
 Born           1   4.6562834153030960E-002
 Born           2   1.4901687953503538E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9323764634424787     
 Born           1   4.6562834152767019E-002
 Born           2   1.4901687956002532E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7000478005354935     
 Born           1   4.9934615717761560E-002
 Born           2   1.7005623859629477E-004
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   324.14424465349396     
 Born           1   2.0871709312858765E-002
 Born           2   3.4044860281317152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   306.68442083256241     
 Born           1   5.1273354773623589E-002
 Born           2   1.7669611370285201E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7825381840502388     
 Born           1   4.7775703998336937E-002
 Born           2   1.5474264645685712E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0106300508576131     
 Born           1   4.7775703998596021E-002
 Born           2   1.5474264644839379E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.573100944913985     
 Born           1   4.7775703998335410E-002
 Born           2   1.5474264646139446E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7905627850392509     
 Born           1   5.1273354773652254E-002
 Born           2   1.7669611369661750E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.024601941386756     
 Born           1   4.7775703998585203E-002
 Born           2   1.5474264645456620E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.573100944906622     
 Born           1   4.7775703998599428E-002
 Born           2   1.5474264645826260E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.018479923838420     
 Born           1   5.1273354773643053E-002
 Born           2   1.7669611369667038E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7825381840504813     
 Born           1   4.7775703998353042E-002
 Born           2   1.5474264645200112E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.573100944916559     
 Born           1   4.7775703998572214E-002
 Born           2   1.5474264647979212E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0106300508512671     
 Born           1   4.7775703998335271E-002
 Born           2   1.5474264645875605E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7905627850395991     
 Born           1   5.1273354773657652E-002
 Born           2   1.7669611369500681E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   908.02140309349318     
 Born           1   2.0871709312858765E-002
 Born           2   3.4044860281317152E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   306.68442083256241     
 Born           1   5.1273354773623589E-002
 Born           2   1.7669611370285201E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7825381840502388     
 Born           1   4.7775703998336937E-002
 Born           2   1.5474264645685712E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0106300508576131     
 Born           1   4.7775703998596021E-002
 Born           2   1.5474264644839379E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.573100944913985     
 Born           1   4.7775703998335410E-002
 Born           2   1.5474264646139446E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7905627850392509     
 Born           1   5.1273354773652254E-002
 Born           2   1.7669611369661750E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.024601941386756     
 Born           1   4.7775703998585203E-002
 Born           2   1.5474264645456620E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.573100944906622     
 Born           1   4.7775703998599428E-002
 Born           2   1.5474264645826260E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.018479923838420     
 Born           1   5.1273354773643053E-002
 Born           2   1.7669611369667038E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7825381840504813     
 Born           1   4.7775703998353042E-002
 Born           2   1.5474264645200112E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.573100944916559     
 Born           1   4.7775703998572214E-002
 Born           2   1.5474264647979212E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0106300508512671     
 Born           1   4.7775703998335271E-002
 Born           2   1.5474264645875605E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7905627850395991     
 Born           1   5.1273354773657652E-002
 Born           2   1.7669611369500681E-004
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   356.83246941660610     
 Born           1   1.9382558494030481E-002
 Born           2   3.2231627459823937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   336.15651892003478     
 Born           1   5.2823468879007421E-002
 Born           2   1.8432804560535379E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8893538475809928     
 Born           1   4.9181116182070217E-002
 Born           2   1.6132519886384093E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1032196565060488     
 Born           1   4.9181116182330564E-002
 Born           2   1.6132519887410491E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.787008792194928     
 Born           1   4.9181116182060600E-002
 Born           2   1.6132519887315669E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8976549732316412     
 Born           1   5.2823468878984189E-002
 Born           2   1.8432804564556436E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.209943046612967     
 Born           1   4.9181116182323042E-002
 Born           2   1.6132519887607769E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.787008792187384     
 Born           1   4.9181116182337246E-002
 Born           2   1.6132519886259602E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.203573903589463     
 Born           1   5.2823468878988769E-002
 Born           2   1.8432804563561379E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8893538475812477     
 Born           1   4.9181116182075262E-002
 Born           2   1.6132519886206210E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.787008792197611     
 Born           1   4.9181116182320551E-002
 Born           2   1.6132519886633145E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1032196564994203     
 Born           1   4.9181116182064881E-002
 Born           2   1.6132519886791875E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8976549732319929     
 Born           1   5.2823468878988644E-002
 Born           2   1.8432804564431194E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   828.85568543515922     
 Born           1   1.9382558494030481E-002
 Born           2   3.2231627459823937E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   336.15651892003478     
 Born           1   5.2823468879007421E-002
 Born           2   1.8432804560535379E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8893538475809928     
 Born           1   4.9181116182070217E-002
 Born           2   1.6132519886384093E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1032196565060488     
 Born           1   4.9181116182330564E-002
 Born           2   1.6132519887410491E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.787008792194928     
 Born           1   4.9181116182060600E-002
 Born           2   1.6132519887315669E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8976549732316412     
 Born           1   5.2823468878984189E-002
 Born           2   1.8432804564556436E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.209943046612967     
 Born           1   4.9181116182323042E-002
 Born           2   1.6132519887607769E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.787008792187384     
 Born           1   4.9181116182337246E-002
 Born           2   1.6132519886259602E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.203573903589463     
 Born           1   5.2823468878988769E-002
 Born           2   1.8432804563561379E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8893538475812477     
 Born           1   4.9181116182075262E-002
 Born           2   1.6132519886206210E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.787008792197611     
 Born           1   4.9181116182320551E-002
 Born           2   1.6132519886633145E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1032196564994203     
 Born           1   4.9181116182064881E-002
 Born           2   1.6132519886791875E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8976549732319929     
 Born           1   5.2823468878988644E-002
 Born           2   1.8432804564431194E-004
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   382.06595956515696     
 Born           1   1.7380088472957689E-002
 Born           2   2.9491585456366180E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   359.21078068886743     
 Born           1   5.4582578881947605E-002
 Born           2   1.9297249942849069E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0117464424434024     
 Born           1   5.0776391688432447E-002
 Born           2   1.6878109688485928E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2093105091483203     
 Born           1   5.0776391688716963E-002
 Born           2   1.6878109688955585E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.032106937677112     
 Born           1   5.0776391688425335E-002
 Born           2   1.6878109687120407E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0203605293978297     
 Born           1   5.4582578881922326E-002
 Born           2   1.9297249944489622E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.422307368492913     
 Born           1   5.0776391688728995E-002
 Born           2   1.6878109687967953E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.032106937669338     
 Born           1   5.0776391688714312E-002
 Born           2   1.6878109688990916E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.415658978324720     
 Born           1   5.4582578881918010E-002
 Born           2   1.9297249944553451E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0117464424436564     
 Born           1   5.0776391688428776E-002
 Born           2   1.6878109690718899E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.032106937679931     
 Born           1   5.0776391688734407E-002
 Born           2   1.6878109689087261E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2093105091413845     
 Born           1   5.0776391688436416E-002
 Born           2   1.6878109687933315E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0203605293981912     
 Born           1   5.4582578881919072E-002
 Born           2   1.9297249943707687E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   741.20951303738298     
 Born           1   1.7380088472957689E-002
 Born           2   2.9491585456366180E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   359.21078068886743     
 Born           1   5.4582578881947605E-002
 Born           2   1.9297249942849069E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.0117464424434024     
 Born           1   5.0776391688432447E-002
 Born           2   1.6878109688485928E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2093105091483203     
 Born           1   5.0776391688716963E-002
 Born           2   1.6878109688955585E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.032106937677112     
 Born           1   5.0776391688425335E-002
 Born           2   1.6878109687120407E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.0203605293978297     
 Born           1   5.4582578881922326E-002
 Born           2   1.9297249944489622E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.422307368492913     
 Born           1   5.0776391688728995E-002
 Born           2   1.6878109687967953E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.032106937669338     
 Born           1   5.0776391688714312E-002
 Born           2   1.6878109688990916E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.415658978324720     
 Born           1   5.4582578881918010E-002
 Born           2   1.9297249944553451E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.0117464424436564     
 Born           1   5.0776391688428776E-002
 Born           2   1.6878109690718899E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.032106937679931     
 Born           1   5.0776391688734407E-002
 Born           2   1.6878109689087261E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2093105091413845     
 Born           1   5.0776391688436416E-002
 Born           2   1.6878109687933315E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.0203605293981912     
 Born           1   5.4582578881919072E-002
 Born           2   1.9297249943707687E-004
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   398.35241401209248     
 Born           1   1.5098420645418763E-002
 Born           2   2.6148667674913307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   374.54091803366322     
 Born           1   5.6524156710820596E-002
 Born           2   2.0256064604298811E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1462267996363558     
 Born           1   5.2536459841985753E-002
 Born           2   1.7704897329915079E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3258793956605555     
 Born           1   5.2536459842290266E-002
 Born           2   1.7704897328891945E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.301412999949910     
 Born           1   5.2536459842002232E-002
 Born           2   1.7704897328733502E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1551862413669118     
 Born           1   5.6524156710833925E-002
 Born           2   2.0256064604494528E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.655647027711252     
 Born           1   5.2536459842282633E-002
 Born           2   1.7704897329475357E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.301412999941896     
 Born           1   5.2536459842288816E-002
 Born           2   1.7704897328744726E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.648690108277286     
 Born           1   5.6524156710833863E-002
 Born           2   2.0256064604664921E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1462267996366187     
 Born           1   5.2536459841979417E-002
 Born           2   1.7704897329939382E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.301412999952863     
 Born           1   5.2536459842282245E-002
 Born           2   1.7704897329595061E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3258793956532582     
 Born           1   5.2536459841995460E-002
 Born           2   1.7704897328955341E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1551862413672840     
 Born           1   5.6524156710824523E-002
 Born           2   2.0256064604383525E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   656.59219410043136     
 Born           1   1.5098420645418763E-002
 Born           2   2.6148667674913307E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   374.54091803366322     
 Born           1   5.6524156710820596E-002
 Born           2   2.0256064604298811E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.1462267996363558     
 Born           1   5.2536459841985753E-002
 Born           2   1.7704897329915079E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3258793956605555     
 Born           1   5.2536459842290266E-002
 Born           2   1.7704897328891945E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.301412999949910     
 Born           1   5.2536459842002232E-002
 Born           2   1.7704897328733502E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.1551862413669118     
 Born           1   5.6524156710833925E-002
 Born           2   2.0256064604494528E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.655647027711252     
 Born           1   5.2536459842282633E-002
 Born           2   1.7704897329475357E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.301412999941896     
 Born           1   5.2536459842288816E-002
 Born           2   1.7704897328744726E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.648690108277286     
 Born           1   5.6524156710833863E-002
 Born           2   2.0256064604664921E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.1462267996366187     
 Born           1   5.2536459841979417E-002
 Born           2   1.7704897329939382E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.301412999952863     
 Born           1   5.2536459842282245E-002
 Born           2   1.7704897329595061E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3258793956532582     
 Born           1   5.2536459841995460E-002
 Born           2   1.7704897328955341E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.1551862413672840     
 Born           1   5.6524156710824523E-002
 Born           2   2.0256064604383525E-004
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   406.90323126971583     
 Born           1   1.2823935143217452E-002
 Born           2   2.2648175279835514E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   383.14449515171003     
 Born           1   5.8583616074620440E-002
 Born           2   2.1287574122410340E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2855170124033810     
 Born           1   5.4401080217457695E-002
 Born           2   1.8593868670325903E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4466198810811957     
 Born           1   5.4401080217748005E-002
 Born           2   1.8593868672989435E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.580360883712922     
 Born           1   5.4401080217441812E-002
 Born           2   1.8593868670756391E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2948439208324949     
 Born           1   5.8583616074615333E-002
 Born           2   2.1287574122877704E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.897344668983658     
 Born           1   5.4401080217749656E-002
 Born           2   1.8593868673985532E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.580360883704669     
 Born           1   5.4401080217758198E-002
 Born           2   1.8593868672244374E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.890057828363252     
 Born           1   5.8583616074611815E-002
 Born           2   2.1287574123816594E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2855170124036510     
 Born           1   5.4401080217452248E-002
 Born           2   1.8593868672130978E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.580360883716065     
 Born           1   5.4401080217756657E-002
 Born           2   1.8593868674008217E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4466198810735360     
 Born           1   5.4401080217441812E-002
 Born           2   1.8593868671941020E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2948439208328830     
 Born           1   5.8583616074615021E-002
 Born           2   2.1287574123256300E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   583.36998868936041     
 Born           1   1.2823935143217452E-002
 Born           2   2.2648175279835514E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   383.14449515171003     
 Born           1   5.8583616074620440E-002
 Born           2   2.1287574122410340E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.2855170124033810     
 Born           1   5.4401080217457695E-002
 Born           2   1.8593868670325903E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4466198810811957     
 Born           1   5.4401080217748005E-002
 Born           2   1.8593868672989435E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.580360883712922     
 Born           1   5.4401080217441812E-002
 Born           2   1.8593868670756391E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.2948439208324949     
 Born           1   5.8583616074615333E-002
 Born           2   2.1287574122877704E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.897344668983658     
 Born           1   5.4401080217749656E-002
 Born           2   1.8593868673985532E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.580360883704669     
 Born           1   5.4401080217758198E-002
 Born           2   1.8593868672244374E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.890057828363252     
 Born           1   5.8583616074611815E-002
 Born           2   2.1287574123816594E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.2855170124036510     
 Born           1   5.4401080217452248E-002
 Born           2   1.8593868672130978E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.580360883716065     
 Born           1   5.4401080217756657E-002
 Born           2   1.8593868674008217E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4466198810735360     
 Born           1   5.4401080217441812E-002
 Born           2   1.8593868671941020E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.2948439208328830     
 Born           1   5.8583616074615021E-002
 Born           2   2.1287574123256300E-004
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   410.18841608138024     
 Born           1   1.0773087012086577E-002
 Born           2   1.9354195163624314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   387.00845700306263     
 Born           1   6.0643736187950575E-002
 Born           2   2.2348685869781628E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4173560884268950     
 Born           1   5.6261530795272650E-002
 Born           2   1.9507402193781072E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5609071862136021     
 Born           1   5.6261530795602949E-002
 Born           2   1.9507402192627438E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.844409590898707     
 Born           1   5.6261530795261777E-002
 Born           2   1.9507402193797823E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4270535622297622     
 Born           1   6.0643736187958056E-002
 Born           2   2.2348685869474517E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.126141856187786     
 Born           1   5.6261530795618665E-002
 Born           2   1.9507402192375114E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.844409590890224     
 Born           1   5.6261530795613648E-002
 Born           2   1.9507402192502830E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.118518789418454     
 Born           1   6.0643736187950811E-002
 Born           2   2.2348685868773082E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4173560884271703     
 Born           1   5.6261530795278590E-002
 Born           2   1.9507402192624651E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.844409590901998     
 Born           1   5.6261530795608354E-002
 Born           2   1.9507402192563267E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5609071862055579     
 Born           1   5.6261530795262867E-002
 Born           2   1.9507402193130266E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4270535622301432     
 Born           1   6.0643736187952095E-002
 Born           2   2.2348685869156816E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   528.29809038250687     
 Born           1   1.0773087012086577E-002
 Born           2   1.9354195163624314E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   387.00845700306263     
 Born           1   6.0643736187950575E-002
 Born           2   2.2348685869781628E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.4173560884268950     
 Born           1   5.6261530795272650E-002
 Born           2   1.9507402193781072E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5609071862136021     
 Born           1   5.6261530795602949E-002
 Born           2   1.9507402192627438E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.844409590898707     
 Born           1   5.6261530795261777E-002
 Born           2   1.9507402193797823E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.4270535622297622     
 Born           1   6.0643736187958056E-002
 Born           2   2.2348685869474517E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.126141856187786     
 Born           1   5.6261530795618665E-002
 Born           2   1.9507402192375114E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.844409590890224     
 Born           1   5.6261530795613648E-002
 Born           2   1.9507402192502830E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.118518789418454     
 Born           1   6.0643736187950811E-002
 Born           2   2.2348685868773082E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.4173560884271703     
 Born           1   5.6261530795278590E-002
 Born           2   1.9507402192624651E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.844409590901998     
 Born           1   5.6261530795608354E-002
 Born           2   1.9507402192563267E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5609071862055579     
 Born           1   5.6261530795262867E-002
 Born           2   1.9507402193130266E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.4270535622301432     
 Born           1   6.0643736187952095E-002
 Born           2   2.2348685869156816E-004
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   410.31986347840603     
 Born           1   9.0509564599580514E-003
 Born           2   1.6465237938654601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   387.70567015830193     
 Born           1   6.2527417818970574E-002
 Born           2   2.3370488190952501E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5242025320648152     
 Born           1   5.7954172977341969E-002
 Born           2   2.0385501467119922E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6535402322246124     
 Born           1   5.7954172977691773E-002
 Born           2   2.0385501465862958E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.058447020304557     
 Born           1   5.7954172977341900E-002
 Born           2   2.0385501467155734E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5342445600498227     
 Born           1   6.2527417818971476E-002
 Born           2   2.3370488190967164E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.311622268968668     
 Born           1   5.7954172977697047E-002
 Born           2   2.0385501466714350E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.058447020295906     
 Born           1   5.7954172977696901E-002
 Born           2   2.0385501466141728E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.303680267720942     
 Born           1   6.2527417818984965E-002
 Born           2   2.3370488190576727E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5242025320650914     
 Born           1   5.7954172977341747E-002
 Born           2   2.0385501465548897E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.058447020307987     
 Born           1   5.7954172977691371E-002
 Born           2   2.0385501466301751E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6535402322162494     
 Born           1   5.7954172977338639E-002
 Born           2   2.0385501468053036E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5342445600502179     
 Born           1   6.2527417818964912E-002
 Born           2   2.3370488191086538E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   488.41180355002638     
 Born           1   9.0509564599580514E-003
 Born           2   1.6465237938654601E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   387.70567015830193     
 Born           1   6.2527417818970574E-002
 Born           2   2.3370488190952501E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.5242025320648152     
 Born           1   5.7954172977341969E-002
 Born           2   2.0385501467119922E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6535402322246124     
 Born           1   5.7954172977691773E-002
 Born           2   2.0385501465862958E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.058447020304557     
 Born           1   5.7954172977341900E-002
 Born           2   2.0385501467155734E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.5342445600498227     
 Born           1   6.2527417818971476E-002
 Born           2   2.3370488190967164E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.311622268968668     
 Born           1   5.7954172977697047E-002
 Born           2   2.0385501466714350E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.058447020295906     
 Born           1   5.7954172977696901E-002
 Born           2   2.0385501466141728E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.303680267720942     
 Born           1   6.2527417818984965E-002
 Born           2   2.3370488190576727E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.5242025320650914     
 Born           1   5.7954172977341747E-002
 Born           2   2.0385501465548897E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.058447020307987     
 Born           1   5.7954172977691371E-002
 Born           2   2.0385501466301751E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6535402322162494     
 Born           1   5.7954172977338639E-002
 Born           2   2.0385501468053036E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.5342445600502179     
 Born           1   6.2527417818964912E-002
 Born           2   2.3370488191086538E-004
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   408.33029289042827     
 Born           1   7.6757440397913013E-003
 Born           2   1.4041047165788787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   385.86652534877135     
 Born           1   6.4011621553798054E-002
 Born           2   2.4261700951730777E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5851461815660359     
 Born           1   5.9273652342724109E-002
 Born           2   2.1148877837443857E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7063981137604491     
 Born           1   5.9273652343097581E-002
 Born           2   2.1148877837641610E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.180615700803433     
 Born           1   5.9273652342724192E-002
 Born           2   2.1148877838230343E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5954696047402681     
 Born           1   6.4011621553801176E-002
 Born           2   2.4261700950592522E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.417525382937756     
 Born           1   5.9273652343097394E-002
 Born           2   2.1148877837082110E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.180615700794716     
 Born           1   5.9273652343094722E-002
 Born           2   2.1148877838121511E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.409312436047962     
 Born           1   6.4011621553783926E-002
 Born           2   2.4261700953004663E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5851461815663130     
 Born           1   5.9273652342720647E-002
 Born           2   2.1148877837587262E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.180615700806992     
 Born           1   5.9273652343103632E-002
 Born           2   2.1148877837488028E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7063981137518276     
 Born           1   5.9273652342729362E-002
 Born           2   2.1148877836774170E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5954696047406625     
 Born           1   6.4011621553804327E-002
 Born           2   2.4261700952100512E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   462.38746905444913     
 Born           1   7.6757440397913013E-003
 Born           2   1.4041047165788787E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   385.86652534877135     
 Born           1   6.4011621553798054E-002
 Born           2   2.4261700951730777E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.5851461815660359     
 Born           1   5.9273652342724109E-002
 Born           2   2.1148877837443857E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7063981137604491     
 Born           1   5.9273652343097581E-002
 Born           2   2.1148877837641610E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.180615700803433     
 Born           1   5.9273652342724192E-002
 Born           2   2.1148877838230343E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.5954696047402681     
 Born           1   6.4011621553801176E-002
 Born           2   2.4261700950592522E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.417525382937756     
 Born           1   5.9273652343097394E-002
 Born           2   2.1148877837082110E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.180615700794716     
 Born           1   5.9273652343094722E-002
 Born           2   2.1148877838121511E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.409312436047962     
 Born           1   6.4011621553783926E-002
 Born           2   2.4261700953004663E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.5851461815663130     
 Born           1   5.9273652342720647E-002
 Born           2   2.1148877837587262E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.180615700806992     
 Born           1   5.9273652343103632E-002
 Born           2   2.1148877837488028E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7063981137518276     
 Born           1   5.9273652342729362E-002
 Born           2   2.1148877836774170E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.5954696047406625     
 Born           1   6.4011621553804327E-002
 Born           2   2.4261700952100512E-004
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   404.26225242542898     
 Born           1   6.6181267404239697E-003
 Born           2   1.2061982972834978E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   381.42959127531361     
 Born           1   6.4875144304419138E-002
 Born           2   2.4925816413605466E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5810403045221593     
 Born           1   6.0017281336224540E-002
 Born           2   2.1713930343692035E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7028872430733530     
 Born           1   6.0017281336616504E-002
 Born           2   2.1713930344238413E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.172584645475926     
 Born           1   6.0017281336230542E-002
 Born           2   2.1713930342907628E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5915444413213971     
 Born           1   6.4875144304401902E-002
 Born           2   2.4925816413518833E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.410644302661723     
 Born           1   6.0017281336609371E-002
 Born           2   2.1713930344658016E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.172584645467262     
 Born           1   6.0017281336625442E-002
 Born           2   2.1713930344259392E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.402240182169642     
 Born           1   6.4875144304410937E-002
 Born           2   2.4925816414470692E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5810403045224302     
 Born           1   6.0017281336226656E-002
 Born           2   2.1713930343973656E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.172584645479548     
 Born           1   6.0017281336620348E-002
 Born           2   2.1713930343578191E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7028872430645858     
 Born           1   6.0017281336221931E-002
 Born           2   2.1713930344507173E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5915444413217932     
 Born           1   6.4875144304404553E-002
 Born           2   2.4925816413741685E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   444.69381270050218     
 Born           1   6.6181267404239697E-003
 Born           2   1.2061982972834978E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   381.42959127531361     
 Born           1   6.4875144304419138E-002
 Born           2   2.4925816413605466E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.5810403045221593     
 Born           1   6.0017281336224540E-002
 Born           2   2.1713930343692035E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7028872430733530     
 Born           1   6.0017281336616504E-002
 Born           2   2.1713930344238413E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.172584645475926     
 Born           1   6.0017281336230542E-002
 Born           2   2.1713930342907628E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.5915444413213971     
 Born           1   6.4875144304401902E-002
 Born           2   2.4925816413518833E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.410644302661723     
 Born           1   6.0017281336609371E-002
 Born           2   2.1713930344658016E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.172584645467262     
 Born           1   6.0017281336625442E-002
 Born           2   2.1713930344259392E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.402240182169642     
 Born           1   6.4875144304410937E-002
 Born           2   2.4925816414470692E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.5810403045224302     
 Born           1   6.0017281336226656E-002
 Born           2   2.1713930343973656E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.172584645479548     
 Born           1   6.0017281336620348E-002
 Born           2   2.1713930343578191E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7028872430645858     
 Born           1   6.0017281336221931E-002
 Born           2   2.1713930344507173E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.5915444413217932     
 Born           1   6.4875144304404553E-002
 Born           2   2.4925816413741685E-004
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   397.66923546508485     
 Born           1   5.8296138082090309E-003
 Born           2   1.0475333518205966E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   374.22751362853893     
 Born           1   6.4974378286631884E-002
 Born           2   2.5291069392262370E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5018909393892157     
 Born           1   6.0054962869978440E-002
 Born           2   2.2018817500699659E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6343448467379389     
 Born           1   6.0054962870372326E-002
 Born           2   2.2018817500848509E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.014340512565420     
 Born           1   6.0054962869976407E-002
 Born           2   2.2018817500450621E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5124496888497223     
 Born           1   6.4974378286621309E-002
 Born           2   2.5291069392340394E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.273638892654610     
 Born           1   6.0054962870378953E-002
 Born           2   2.2018817500433336E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.014340512556917     
 Born           1   6.0054962870381277E-002
 Born           2   2.2018817501038819E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.265146073946342     
 Born           1   6.4974378286615300E-002
 Born           2   2.5291069393464495E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5018909393894901     
 Born           1   6.0054962869977177E-002
 Born           2   2.2018817500926225E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.014340512569067     
 Born           1   6.0054962870381284E-002
 Born           2   2.2018817500668684E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6343448467291557     
 Born           1   6.0054962869976372E-002
 Born           2   2.2018817500327659E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5124496888501060     
 Born           1   6.4974378286626541E-002
 Born           2   2.5291069392987902E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   432.81689169687536     
 Born           1   5.8296138082090309E-003
 Born           2   1.0475333518205966E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   374.22751362853893     
 Born           1   6.4974378286631884E-002
 Born           2   2.5291069392262370E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.5018909393892157     
 Born           1   6.0054962869978440E-002
 Born           2   2.2018817500699659E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6343448467379389     
 Born           1   6.0054962870372326E-002
 Born           2   2.2018817500848509E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.014340512565420     
 Born           1   6.0054962869976407E-002
 Born           2   2.2018817500450621E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.5124496888497223     
 Born           1   6.4974378286621309E-002
 Born           2   2.5291069392340394E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.273638892654610     
 Born           1   6.0054962870378953E-002
 Born           2   2.2018817500433336E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.014340512556917     
 Born           1   6.0054962870381277E-002
 Born           2   2.2018817501038819E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.265146073946342     
 Born           1   6.4974378286615300E-002
 Born           2   2.5291069393464495E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.5018909393894901     
 Born           1   6.0054962869977177E-002
 Born           2   2.2018817500926225E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.014340512569067     
 Born           1   6.0054962870381284E-002
 Born           2   2.2018817500668684E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6343448467291557     
 Born           1   6.0054962869976372E-002
 Born           2   2.2018817500327659E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.5124496888501060     
 Born           1   6.4974378286626541E-002
 Born           2   2.5291069392987902E-004
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   388.22685822951752     
 Born           1   5.2578242561718740E-003
 Born           2   9.2210746410178761E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   364.50265395417028     
 Born           1   6.4310503951672218E-002
 Born           2   2.5339768504843447E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3526705006655773     
 Born           1   5.9390760333442885E-002
 Born           2   2.2048866327852230E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5050773547859606     
 Born           1   5.9390760333846736E-002
 Born           2   2.2048866328210084E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.715826214032123     
 Born           1   5.9390760333443565E-002
 Born           2   2.2048866327901146E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3631558439402882     
 Born           1   6.4310503951672968E-002
 Born           2   2.5339768504952171E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.015118488593062     
 Born           1   5.9390760333842676E-002
 Born           2   2.2048866328850566E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.715826214023910     
 Born           1   5.9390760333844037E-002
 Born           2   2.2048866327472564E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.006643423152324     
 Born           1   6.4310503951676187E-002
 Born           2   2.5339768504157093E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3526705006658366     
 Born           1   5.9390760333442746E-002
 Born           2   2.2048866327980548E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.715826214035754     
 Born           1   5.9390760333840442E-002
 Born           2   2.2048866328363786E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5050773547772858     
 Born           1   5.9390760333451087E-002
 Born           2   2.2048866327644407E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3631558439406577     
 Born           1   6.4310503951669845E-002
 Born           2   2.5339768504176646E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   424.63559593829683     
 Born           1   5.2578242561718740E-003
 Born           2   9.2210746410178761E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   364.50265395417028     
 Born           1   6.4310503951672218E-002
 Born           2   2.5339768504843447E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.3526705006655773     
 Born           1   5.9390760333442885E-002
 Born           2   2.2048866327852230E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5050773547859606     
 Born           1   5.9390760333846736E-002
 Born           2   2.2048866328210084E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.715826214032123     
 Born           1   5.9390760333443565E-002
 Born           2   2.2048866327901146E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.3631558439402882     
 Born           1   6.4310503951672968E-002
 Born           2   2.5339768504952171E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.015118488593062     
 Born           1   5.9390760333842676E-002
 Born           2   2.2048866328850566E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.715826214023910     
 Born           1   5.9390760333844037E-002
 Born           2   2.2048866327472564E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.006643423152324     
 Born           1   6.4310503951676187E-002
 Born           2   2.5339768504157093E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.3526705006658366     
 Born           1   5.9390760333442746E-002
 Born           2   2.2048866327980548E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.715826214035754     
 Born           1   5.9390760333840442E-002
 Born           2   2.2048866328363786E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5050773547772858     
 Born           1   5.9390760333451087E-002
 Born           2   2.2048866327644407E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.3631558439406577     
 Born           1   6.4310503951669845E-002
 Born           2   2.5339768504176646E-004
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   376.18849202483062     
 Born           1   4.8537728110556472E-003
 Born           2   8.2433570340058847E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   353.07933419395903     
 Born           1   6.3041768355753175E-002
 Born           2   2.5117732115643369E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1532811386599908     
 Born           1   5.8173484312280012E-002
 Born           2   2.1844602730504981E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3323293202470907     
 Born           1   5.8173484312674287E-002
 Born           2   2.1844602731557427E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.316870215108095     
 Born           1   5.8173484312277104E-002
 Born           2   2.1844602730731162E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1635892207492109     
 Born           1   6.3041768355764527E-002
 Born           2   2.5117732115761499E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.669581556966250     
 Born           1   5.8173484312675036E-002
 Born           2   2.1844602731251820E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.316870215100224     
 Born           1   5.8173484312685583E-002
 Born           2   2.1844602731299365E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.661213237103125     
 Born           1   6.3041768355763014E-002
 Born           2   2.5117732114156261E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1532811386602466     
 Born           1   5.8173484312285556E-002
 Born           2   2.1844602730144397E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.316870215111654     
 Born           1   5.8173484312689594E-002
 Born           2   2.1844602731288298E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3323293202386193     
 Born           1   5.8173484312280858E-002
 Born           2   2.1844602730699688E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1635892207495564     
 Born           1   6.3041768355768343E-002
 Born           2   2.5117732114838371E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   418.81152498584373     
 Born           1   4.8537728110556472E-003
 Born           2   8.2433570340058847E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   353.07933419395903     
 Born           1   6.3041768355753175E-002
 Born           2   2.5117732115643369E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.1532811386599908     
 Born           1   5.8173484312280012E-002
 Born           2   2.1844602730504981E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3323293202470907     
 Born           1   5.8173484312674287E-002
 Born           2   2.1844602731557427E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.316870215108095     
 Born           1   5.8173484312277104E-002
 Born           2   2.1844602730731162E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.1635892207492109     
 Born           1   6.3041768355764527E-002
 Born           2   2.5117732115761499E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.669581556966250     
 Born           1   5.8173484312675036E-002
 Born           2   2.1844602731251820E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.316870215100224     
 Born           1   5.8173484312685583E-002
 Born           2   2.1844602731299365E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.661213237103125     
 Born           1   6.3041768355763014E-002
 Born           2   2.5117732114156261E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.1532811386602466     
 Born           1   5.8173484312285556E-002
 Born           2   2.1844602730144397E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.316870215111654     
 Born           1   5.8173484312689594E-002
 Born           2   2.1844602731288298E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3323293202386193     
 Born           1   5.8173484312280858E-002
 Born           2   2.1844602730699688E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.1635892207495564     
 Born           1   6.3041768355768343E-002
 Born           2   2.5117732114838371E-004
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   362.47390002480466     
 Born           1   4.5752718362071787E-003
 Born           2   7.4944834407439254E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   341.16886307571752     
 Born           1   6.1430091713632104E-002
 Born           2   2.4717004655865283E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9323116018555559     
 Born           1   5.6646784022154888E-002
 Born           2   2.1486565656674494E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1408737664021560     
 Born           1   5.6646784022560043E-002
 Born           2   2.1486565657183256E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.874691934833884     
 Born           1   5.6646784022160217E-002
 Born           2   2.1486565656482213E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9423804892783565     
 Born           1   6.1430091713628357E-002
 Born           2   2.4717004656510763E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.286592804844421     
 Born           1   5.6646784022563297E-002
 Born           2   2.1486565657737389E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.874691934826357     
 Born           1   5.6646784022571645E-002
 Born           2   2.1486565656038338E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.278387595447933     
 Born           1   6.1430091713625151E-002
 Born           2   2.4717004655494898E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9323116018558100     
 Born           1   5.6646784022158059E-002
 Born           2   2.1486565657007927E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.874691934837390     
 Born           1   5.6646784022570812E-002
 Born           2   2.1486565657077421E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1408737663939199     
 Born           1   5.6646784022159904E-002
 Born           2   2.1486565656854515E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9423804892786949     
 Born           1   6.1430091713625276E-002
 Born           2   2.4717004655882007E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   414.54890903852231     
 Born           1   4.5752718362071787E-003
 Born           2   7.4944834407439254E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   341.16886307571752     
 Born           1   6.1430091713632104E-002
 Born           2   2.4717004655865283E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.9323116018555559     
 Born           1   5.6646784022154888E-002
 Born           2   2.1486565656674494E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1408737664021560     
 Born           1   5.6646784022560043E-002
 Born           2   2.1486565657183256E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.874691934833884     
 Born           1   5.6646784022160217E-002
 Born           2   2.1486565656482213E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.9423804892783565     
 Born           1   6.1430091713628357E-002
 Born           2   2.4717004656510763E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.286592804844421     
 Born           1   5.6646784022563297E-002
 Born           2   2.1486565657737389E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.874691934826357     
 Born           1   5.6646784022571645E-002
 Born           2   2.1486565656038338E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.278387595447933     
 Born           1   6.1430091713625151E-002
 Born           2   2.4717004655494898E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.9323116018558100     
 Born           1   5.6646784022158059E-002
 Born           2   2.1486565657007927E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.874691934837390     
 Born           1   5.6646784022570812E-002
 Born           2   2.1486565657077421E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1408737663939199     
 Born           1   5.6646784022159904E-002
 Born           2   2.1486565656854515E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.9423804892786949     
 Born           1   6.1430091713625276E-002
 Born           2   2.4717004655882007E-004
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   348.39846943469092     
 Born           1   4.3883321213109040E-003
 Born           2   6.9356074785258452E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   330.02213924596941     
 Born           1   5.9759485383830357E-002
 Born           2   2.4244733922528159E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7187723715925731     
 Born           1   5.5073657331714439E-002
 Born           2   2.1089432726982050E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9558501333093039     
 Born           1   5.5073657332117811E-002
 Born           2   2.1089432731714441E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.447358713032543     
 Born           1   5.5073657331714862E-002
 Born           2   2.1089432727119776E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7285865076794416     
 Born           1   5.9759485383837851E-002
 Born           2   2.4244733922215291E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9164527686341106     
 Born           1   5.5073657332122883E-002
 Born           2   2.1089432731476434E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.447358713025372     
 Born           1   5.5073657332121308E-002
 Born           2   2.1089432731505323E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9084299152695650     
 Born           1   5.9759485383840308E-002
 Born           2   2.4244733922140475E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7187723715928014     
 Born           1   5.5073657331710733E-002
 Born           2   2.1089432726970471E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.447358713035928     
 Born           1   5.5073657332126595E-002
 Born           2   2.1089432732167466E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9558501333012872     
 Born           1   5.5073657331707569E-002
 Born           2   2.1089432726967955E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7285865076797773     
 Born           1   5.9759485383837553E-002
 Born           2   2.4244733922060174E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   411.39819679074947     
 Born           1   4.3883321213109040E-003
 Born           2   6.9356074785258452E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   330.02213924596941     
 Born           1   5.9759485383830357E-002
 Born           2   2.4244733922528159E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7187723715925731     
 Born           1   5.5073657331714439E-002
 Born           2   2.1089432726982050E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9558501333093039     
 Born           1   5.5073657332117811E-002
 Born           2   2.1089432731714441E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.447358713032543     
 Born           1   5.5073657331714862E-002
 Born           2   2.1089432727119776E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7285865076794416     
 Born           1   5.9759485383837851E-002
 Born           2   2.4244733922215291E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.9164527686341106     
 Born           1   5.5073657332122883E-002
 Born           2   2.1089432731476434E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.447358713025372     
 Born           1   5.5073657332121308E-002
 Born           2   2.1089432731505323E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.9084299152695650     
 Born           1   5.9759485383840308E-002
 Born           2   2.4244733922140475E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7187723715928014     
 Born           1   5.5073657331710733E-002
 Born           2   2.1089432726970471E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.447358713035928     
 Born           1   5.5073657332126595E-002
 Born           2   2.1089432732167466E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9558501333012872     
 Born           1   5.5073657331707569E-002
 Born           2   2.1089432726967955E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7285865076797773     
 Born           1   5.9759485383837553E-002
 Born           2   2.4244733922060174E-004
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   335.27877362759097     
 Born           1   4.2672641274755785E-003
 Born           2   6.5362989892601950E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   320.66686376514315     
 Born           1   5.8272909912180516E-002
 Born           2   2.3796837882022884E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5363107299325556     
 Born           1   5.3678389814981908E-002
 Born           2   2.0735301627442630E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7977509255342206     
 Born           1   5.3678389815372013E-002
 Born           2   2.0735301632502845E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.082205360752180     
 Born           1   5.3678389814966580E-002
 Born           2   2.0735301627802609E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5458948047663812     
 Born           1   5.8272909912184714E-002
 Born           2   2.3796837881454630E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6001658328592896     
 Born           1   5.3678389815371735E-002
 Born           2   2.0735301632425325E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.082205360745283     
 Born           1   5.3678389815376856E-002
 Born           2   2.0735301632138277E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5923117710334544     
 Born           1   5.8272909912186054E-002
 Born           2   2.3796837881293585E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5363107299327892     
 Born           1   5.3678389814973734E-002
 Born           2   2.0735301627443660E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.082205360755523     
 Born           1   5.3678389815369668E-002
 Born           2   2.0735301632118970E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7977509255264357     
 Born           1   5.3678389814978300E-002
 Born           2   2.0735301627659785E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5458948047666912     
 Born           1   5.8272909912186512E-002
 Born           2   2.3796837881376459E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   409.11861801777547     
 Born           1   4.2672641274755785E-003
 Born           2   6.5362989892601950E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   320.66686376514315     
 Born           1   5.8272909912180516E-002
 Born           2   2.3796837882022884E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5363107299325556     
 Born           1   5.3678389814981908E-002
 Born           2   2.0735301627442630E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7977509255342206     
 Born           1   5.3678389815372013E-002
 Born           2   2.0735301632502845E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.082205360752180     
 Born           1   5.3678389814966580E-002
 Born           2   2.0735301627802609E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5458948047663812     
 Born           1   5.8272909912184714E-002
 Born           2   2.3796837881454630E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.6001658328592896     
 Born           1   5.3678389815371735E-002
 Born           2   2.0735301632425325E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.082205360745283     
 Born           1   5.3678389815376856E-002
 Born           2   2.0735301632138277E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.5923117710334544     
 Born           1   5.8272909912186054E-002
 Born           2   2.3796837881293585E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5363107299327892     
 Born           1   5.3678389814973734E-002
 Born           2   2.0735301627443660E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.082205360755523     
 Born           1   5.3678389815369668E-002
 Born           2   2.0735301632118970E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7977509255264357     
 Born           1   5.3678389814978300E-002
 Born           2   2.0735301627659785E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5458948047666912     
 Born           1   5.8272909912186512E-002
 Born           2   2.3796837881376459E-004
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   324.15548397892377     
 Born           1   4.1939462380072142E-003
 Born           2   6.2739035574377672E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   313.81430638655490     
 Born           1   5.7145874454694379E-002
 Born           2   2.3445185684052013E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4012893938238529     
 Born           1   5.2622574880397899E-002
 Born           2   2.0453575575921822E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6807563197083217     
 Born           1   5.2622574880798419E-002
 Born           2   2.0453575579764790E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.811986758753786     
 Born           1   5.2622574880397004E-002
 Born           2   2.0453575575689556E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4106975442616241     
 Born           1   5.7145874454697147E-002
 Born           2   2.3445185683966372E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3661068923193191     
 Born           1   5.2622574880798703E-002
 Born           2   2.0453575579952967E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.811986758747080     
 Born           1   5.2622574880800639E-002
 Born           2   2.0453575579581633E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3583836845318196     
 Born           1   5.7145874454695045E-002
 Born           2   2.3445185683969853E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4012893938240616     
 Born           1   5.2622574880406350E-002
 Born           2   2.0453575575317930E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.811986758757076     
 Born           1   5.2622574880799362E-002
 Born           2   2.0453575580596652E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6807563197006781     
 Born           1   5.2622574880401847E-002
 Born           2   2.0453575575398185E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4106975442619447     
 Born           1   5.7145874454698306E-002
 Born           2   2.3445185683683553E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   407.58878127433223     
 Born           1   4.1939462380072142E-003
 Born           2   6.2739035574377672E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   313.81430638655490     
 Born           1   5.7145874454694379E-002
 Born           2   2.3445185684052013E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4012893938238529     
 Born           1   5.2622574880397899E-002
 Born           2   2.0453575575921822E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.6807563197083217     
 Born           1   5.2622574880798419E-002
 Born           2   2.0453575579764790E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.811986758753786     
 Born           1   5.2622574880397004E-002
 Born           2   2.0453575575689556E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4106975442616241     
 Born           1   5.7145874454697147E-002
 Born           2   2.3445185683966372E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.3661068923193191     
 Born           1   5.2622574880798703E-002
 Born           2   2.0453575579952967E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.811986758747080     
 Born           1   5.2622574880800639E-002
 Born           2   2.0453575579581633E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.3583836845318196     
 Born           1   5.7145874454695045E-002
 Born           2   2.3445185683969853E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4012893938240616     
 Born           1   5.2622574880406350E-002
 Born           2   2.0453575575317930E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.811986758757076     
 Born           1   5.2622574880799362E-002
 Born           2   2.0453575580596652E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.6807563197006781     
 Born           1   5.2622574880401847E-002
 Born           2   2.0453575575398185E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4106975442619447     
 Born           1   5.7145874454698306E-002
 Born           2   2.3445185683683553E-004
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   315.70773129126610     
 Born           1   4.1567462156775039E-003
 Born           2   6.1329840474428922E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   309.88646503584488     
 Born           1   5.6487446034725351E-002
 Born           2   2.3235880362654850E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3234700658639316     
 Born           1   5.2006393222773450E-002
 Born           2   2.0284751222758877E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6133261953106022     
 Born           1   5.2006393223158726E-002
 Born           2   2.0284751226053139E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.656244831896590     
 Born           1   5.2006393222776545E-002
 Born           2   2.0284751223039241E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3327749483749987     
 Born           1   5.6487446034713548E-002
 Born           2   2.3235880363590321E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2312050650834845     
 Born           1   5.2006393223154548E-002
 Born           2   2.0284751226094788E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.656244831890003     
 Born           1   5.2006393223157470E-002
 Born           2   2.0284751226202046E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2235592375958966     
 Born           1   5.6487446034728536E-002
 Born           2   2.3235880363232014E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3234700658641438     
 Born           1   5.2006393222781472E-002
 Born           2   2.0284751223097758E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.656244831899826     
 Born           1   5.2006393223158254E-002
 Born           2   2.0284751227524233E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6133261953030598     
 Born           1   5.2006393222774977E-002
 Born           2   2.0284751222777019E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3327749483752909     
 Born           1   5.6487446034718107E-002
 Born           2   2.3235880362984675E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   406.75170135559051     
 Born           1   4.1567462156775039E-003
 Born           2   6.1329840474428922E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   309.88646503584488     
 Born           1   5.6487446034725351E-002
 Born           2   2.3235880362654850E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.3234700658639316     
 Born           1   5.2006393222773450E-002
 Born           2   2.0284751222758877E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.6133261953106022     
 Born           1   5.2006393223158726E-002
 Born           2   2.0284751226053139E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.656244831896590     
 Born           1   5.2006393222776545E-002
 Born           2   2.0284751223039241E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.3327749483749987     
 Born           1   5.6487446034713548E-002
 Born           2   2.3235880363590321E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.2312050650834845     
 Born           1   5.2006393223154548E-002
 Born           2   2.0284751226094788E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.656244831890003     
 Born           1   5.2006393223157470E-002
 Born           2   2.0284751226202046E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.2235592375958966     
 Born           1   5.6487446034728536E-002
 Born           2   2.3235880363232014E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.3234700658641438     
 Born           1   5.2006393222781472E-002
 Born           2   2.0284751223097758E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.656244831899826     
 Born           1   5.2006393223158254E-002
 Born           2   2.0284751227524233E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.6133261953030598     
 Born           1   5.2006393222774977E-002
 Born           2   2.0284751222777019E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.3327749483752909     
 Born           1   5.6487446034718107E-002
 Born           2   2.3235880362984675E-004
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   316.42735098033023     
 Born           1   4.0396515827457180E-003
 Born           2   5.6408466265609465E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   294.69882614314128     
 Born           1   5.3869791181809373E-002
 Born           2   2.2381451150183581E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0202449301587437     
 Born           1   4.9560385226632572E-002
 Born           2   1.9589123453634205E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3505800773283125     
 Born           1   4.9560385227012831E-002
 Born           2   1.9589123458016710E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.049381083942771     
 Born           1   4.9560385226632725E-002
 Born           2   1.9589123453460513E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0291363474157693     
 Born           1   5.3869791181802663E-002
 Born           2   2.2381451151232446E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7055426179409512     
 Born           1   4.9560385227015259E-002
 Born           2   1.9589123457811728E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.049381083936602     
 Born           1   4.9560385227010728E-002
 Born           2   1.9589123458409766E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6982099067210701     
 Born           1   5.3869791181815112E-002
 Born           2   2.2381451150478023E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0202449301589436     
 Born           1   4.9560385226638345E-002
 Born           2   1.9589123454141007E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.049381083945908     
 Born           1   4.9560385227000500E-002
 Born           2   1.9589123458418160E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3505800773211334     
 Born           1   4.9560385226625890E-002
 Born           2   1.9589123454099094E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0291363474160597     
 Born           1   5.3869791181811504E-002
 Born           2   2.2381451150323121E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   403.70446849610653     
 Born           1   4.0396515827457180E-003
 Born           2   5.6408466265609465E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   294.69882614314128     
 Born           1   5.3869791181809373E-002
 Born           2   2.2381451150183581E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.0202449301587437     
 Born           1   4.9560385226632572E-002
 Born           2   1.9589123453634205E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.3505800773283125     
 Born           1   4.9560385227012831E-002
 Born           2   1.9589123458016710E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.049381083942771     
 Born           1   4.9560385226632725E-002
 Born           2   1.9589123453460513E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.0291363474157693     
 Born           1   5.3869791181802663E-002
 Born           2   2.2381451151232446E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.7055426179409512     
 Born           1   4.9560385227015259E-002
 Born           2   1.9589123457811728E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.049381083936602     
 Born           1   4.9560385227010728E-002
 Born           2   1.9589123458409766E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.6982099067210701     
 Born           1   5.3869791181815112E-002
 Born           2   2.2381451150478023E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.0202449301589436     
 Born           1   4.9560385226638345E-002
 Born           2   1.9589123454141007E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.049381083945908     
 Born           1   4.9560385227000500E-002
 Born           2   1.9589123458418160E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.3505800773211334     
 Born           1   4.9560385226625890E-002
 Born           2   1.9589123454099094E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.0291363474160597     
 Born           1   5.3869791181811504E-002
 Born           2   2.2381451150323121E-004
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   311.39634961718679     
 Born           1   3.8503931886156185E-003
 Born           2   4.4106094084521563E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   244.53017991904989     
 Born           1   4.4642165313683729E-002
 Born           2   1.9187690151727357E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0022720797911226     
 Born           1   4.0968017712391031E-002
 Born           2   1.6937890518933858E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4684772873504666     
 Born           1   4.0968017712730190E-002
 Born           2   1.6937890523239285E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.0119515874582596     
 Born           1   4.0968017712388664E-002
 Born           2   1.6937890519057305E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0096797387738334     
 Born           1   4.4642165313679587E-002
 Born           2   1.9187690151484864E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9406948398064063     
 Born           1   4.0968017712730655E-002
 Born           2   1.6937890523132298E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.0119515874534084     
 Born           1   4.0968017712731800E-002
 Born           2   1.6937890522923023E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9345135316208264     
 Born           1   4.4642165313688774E-002
 Born           2   1.9187690151377431E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0022720797912772     
 Born           1   4.0968017712393036E-002
 Born           2   1.6937890518904826E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.0119515874609082     
 Born           1   4.0968017712729683E-002
 Born           2   1.6937890522432188E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4684772873444754     
 Born           1   4.0968017712400745E-002
 Born           2   1.6937890519003857E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0096797387740679     
 Born           1   4.4642165313683695E-002
 Born           2   1.9187690151489944E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   394.30814365618653     
 Born           1   3.8503931886156185E-003
 Born           2   4.4106094084521563E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   244.53017991904989     
 Born           1   4.4642165313683729E-002
 Born           2   1.9187690151727357E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.0022720797911226     
 Born           1   4.0968017712391031E-002
 Born           2   1.6937890518933858E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.4684772873504666     
 Born           1   4.0968017712730190E-002
 Born           2   1.6937890523239285E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.0119515874582596     
 Born           1   4.0968017712388664E-002
 Born           2   1.6937890519057305E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.0096797387738334     
 Born           1   4.4642165313679587E-002
 Born           2   1.9187690151484864E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.9406948398064063     
 Born           1   4.0968017712730655E-002
 Born           2   1.6937890523132298E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.0119515874534084     
 Born           1   4.0968017712731800E-002
 Born           2   1.6937890522923023E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.9345135316208264     
 Born           1   4.4642165313688774E-002
 Born           2   1.9187690151377431E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.0022720797912772     
 Born           1   4.0968017712393036E-002
 Born           2   1.6937890518904826E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.0119515874609082     
 Born           1   4.0968017712729683E-002
 Born           2   1.6937890522432188E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.4684772873444754     
 Born           1   4.0968017712400745E-002
 Born           2   1.6937890519003857E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.0096797387740679     
 Born           1   4.4642165313683695E-002
 Born           2   1.9187690151489944E-004
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   254.18986036831700     
 Born           1   3.8368005168409190E-003
 Born           2   3.6587799103463278E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   200.08887982778646     
 Born           1   3.5945496102325232E-002
 Born           2   1.6019069736918131E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0896711898461899     
 Born           1   3.2896763405555134E-002
 Born           2   1.4265781510642563E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6776575667937608     
 Born           1   3.2896763405839233E-002
 Born           2   1.4265781514222157E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1853211337777898     
 Born           1   3.2896763405556750E-002
 Born           2   1.4265781510481286E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0956502180033363     
 Born           1   3.5945496102330284E-002
 Born           2   1.6019069736622593E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3584060077378579     
 Born           1   3.2896763405838005E-002
 Born           2   1.4265781514275825E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1853211337740426     
 Born           1   3.2896763405840274E-002
 Born           2   1.4265781514081653E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3533601705817189     
 Born           1   3.5945496102331449E-002
 Born           2   1.6019069736645177E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0896711898463161     
 Born           1   3.2896763405552767E-002
 Born           2   1.4265781510949636E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1853211337799250     
 Born           1   3.2896763405838178E-002
 Born           2   1.4265781514191176E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6776575667888718     
 Born           1   3.2896763405558110E-002
 Born           2   1.4265781510527332E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0956502180035081     
 Born           1   3.5945496102330048E-002
 Born           2   1.6019069736931913E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   384.97844925110138     
 Born           1   3.8368005168409190E-003
 Born           2   3.6587799103463278E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   200.08887982778646     
 Born           1   3.5945496102325232E-002
 Born           2   1.6019069736918131E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0896711898461899     
 Born           1   3.2896763405555134E-002
 Born           2   1.4265781510642563E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6776575667937608     
 Born           1   3.2896763405839233E-002
 Born           2   1.4265781514222157E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1853211337777898     
 Born           1   3.2896763405556750E-002
 Born           2   1.4265781510481286E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0956502180033363     
 Born           1   3.5945496102330284E-002
 Born           2   1.6019069736622593E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3584060077378579     
 Born           1   3.2896763405838005E-002
 Born           2   1.4265781514275825E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1853211337740426     
 Born           1   3.2896763405840274E-002
 Born           2   1.4265781514081653E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3533601705817189     
 Born           1   3.5945496102331449E-002
 Born           2   1.6019069736645177E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0896711898463161     
 Born           1   3.2896763405552767E-002
 Born           2   1.4265781510949636E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1853211337799250     
 Born           1   3.2896763405838178E-002
 Born           2   1.4265781514191176E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6776575667888718     
 Born           1   3.2896763405558110E-002
 Born           2   1.4265781510527332E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0956502180035081     
 Born           1   3.5945496102330048E-002
 Born           2   1.6019069736931913E-004
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   198.40696793069719     
 Born           1   3.7237080771178278E-003
 Born           2   3.3239855882202176E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   202.44917149666242     
 Born           1   3.5312783773141190E-002
 Born           2   1.5940272277548446E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9698154743144176     
 Born           1   3.2280467290251018E-002
 Born           2   1.4231714254290368E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5738266979797526     
 Born           1   3.2280467290543201E-002
 Born           2   1.4231714257166716E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9455482834209192     
 Born           1   3.2280467290254175E-002
 Born           2   1.4231714254322978E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9757330781727758     
 Born           1   3.5312783773135882E-002
 Born           2   1.5940272277436681E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1507591095758558     
 Born           1   3.2280467290542680E-002
 Born           2   1.4231714257157996E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9455482834172573     
 Born           1   3.2280467290545366E-002
 Born           2   1.4231714257160430E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1457287216962815     
 Born           1   3.5312783773137936E-002
 Born           2   1.5940272277340932E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9698154743145504     
 Born           1   3.2280467290251434E-002
 Born           2   1.4231714254842208E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9455482834230775     
 Born           1   3.2280467290542438E-002
 Born           2   1.4231714258116249E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5738266979748534     
 Born           1   3.2280467290250761E-002
 Born           2   1.4231714254592107E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9757330781729237     
 Born           1   3.5312783773139830E-002
 Born           2   1.5940272277148413E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   380.82945548533058     
 Born           1   3.7237080771178278E-003
 Born           2   3.3239855882202176E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   202.44917149666242     
 Born           1   3.5312783773141190E-002
 Born           2   1.5940272277548446E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9698154743144176     
 Born           1   3.2280467290251018E-002
 Born           2   1.4231714254290368E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5738266979797526     
 Born           1   3.2280467290543201E-002
 Born           2   1.4231714257166716E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9455482834209192     
 Born           1   3.2280467290254175E-002
 Born           2   1.4231714254322978E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9757330781727758     
 Born           1   3.5312783773135882E-002
 Born           2   1.5940272277436681E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1507591095758558     
 Born           1   3.2280467290542680E-002
 Born           2   1.4231714257157996E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9455482834172573     
 Born           1   3.2280467290545366E-002
 Born           2   1.4231714257160430E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1457287216962815     
 Born           1   3.5312783773137936E-002
 Born           2   1.5940272277340932E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9698154743145504     
 Born           1   3.2280467290251434E-002
 Born           2   1.4231714254842208E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9455482834230775     
 Born           1   3.2280467290542438E-002
 Born           2   1.4231714258116249E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5738266979748534     
 Born           1   3.2280467290250761E-002
 Born           2   1.4231714254592107E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9757330781729237     
 Born           1   3.5312783773139830E-002
 Born           2   1.5940272277148413E-004
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   197.28029335286988     
 Born           1   3.4808767524940084E-003
 Born           2   2.8673027216796568E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   226.51494167720449     
 Born           1   3.7785697526332103E-002
 Born           2   1.7188755010236195E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1075756869484645     
 Born           1   3.4509683811781475E-002
 Born           2   1.5360122937484370E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6932747867359450     
 Born           1   3.4509683812090734E-002
 Born           2   1.5360122940703035E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2215752353329830     
 Born           1   3.4509683811776326E-002
 Born           2   1.5360122937163771E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1139997773222379     
 Born           1   3.7785697526331284E-002
 Born           2   1.7188755010291246E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3899830945042710     
 Born           1   3.4509683812085946E-002
 Born           2   1.5360122940756912E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2215752353291869     
 Born           1   3.4509683812085273E-002
 Born           2   1.5360122940612223E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3844734575648729     
 Born           1   3.7785697526336100E-002
 Born           2   1.7188755010349210E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1075756869485920     
 Born           1   3.4509683811781093E-002
 Born           2   1.5360122937437538E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2215752353353446     
 Born           1   3.4509683812086731E-002
 Born           2   1.5360122941249107E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6932747867305786     
 Born           1   3.4509683811783307E-002
 Born           2   1.5360122937285890E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1139997773224035     
 Born           1   3.7785697526327863E-002
 Born           2   1.7188755010726594E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   377.08379839700615     
 Born           1   3.4808767524940084E-003
 Born           2   2.8673027216796568E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   226.51494167720449     
 Born           1   3.7785697526332103E-002
 Born           2   1.7188755010236195E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1075756869484645     
 Born           1   3.4509683811781475E-002
 Born           2   1.5360122937484370E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6932747867359450     
 Born           1   3.4509683812090734E-002
 Born           2   1.5360122940703035E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2215752353329830     
 Born           1   3.4509683811776326E-002
 Born           2   1.5360122937163771E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1139997773222379     
 Born           1   3.7785697526331284E-002
 Born           2   1.7188755010291246E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3899830945042710     
 Born           1   3.4509683812085946E-002
 Born           2   1.5360122940756912E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2215752353291869     
 Born           1   3.4509683812085273E-002
 Born           2   1.5360122940612223E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3844734575648729     
 Born           1   3.7785697526336100E-002
 Born           2   1.7188755010349210E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1075756869485920     
 Born           1   3.4509683811781093E-002
 Born           2   1.5360122937437538E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2215752353353446     
 Born           1   3.4509683812086731E-002
 Born           2   1.5360122941249107E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6932747867305786     
 Born           1   3.4509683811783307E-002
 Born           2   1.5360122937285890E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1139997773224035     
 Born           1   3.7785697526327863E-002
 Born           2   1.7188755010726594E-004
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   222.01590571018568     
 Born           1   3.2490630043396662E-003
 Born           2   2.3874888074212593E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   252.25424894300392     
 Born           1   4.0425606122067401E-002
 Born           2   1.8511274181756611E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2582950909045167     
 Born           1   3.6891684029899216E-002
 Born           2   1.6554361711321341E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8239561611521706     
 Born           1   3.6891684030234503E-002
 Born           2   1.6554361714869837E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5235547669196663     
 Born           1   3.6891684029901006E-002
 Born           2   1.6554361711390304E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2652598558973382     
 Born           1   4.0425606122058894E-002
 Born           2   1.8511274182421048E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6516934172696738     
 Born           1   3.6891684030244995E-002
 Born           2   1.6554361714761780E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5235547669156970     
 Born           1   3.6891684030237980E-002
 Born           2   1.6554361714647819E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6456737191482498     
 Born           1   4.0425606122068698E-002
 Born           2   1.8511274182622509E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2582950909046429     
 Born           1   3.6891684029896246E-002
 Born           2   1.6554361710552183E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5235547669222838     
 Born           1   3.6891684030241657E-002
 Born           2   1.6554361714801678E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8239561611463206     
 Born           1   3.6891684029899181E-002
 Born           2   1.6554361710945819E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2652598558975230     
 Born           1   4.0425606122065305E-002
 Born           2   1.8511274181924668E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   373.77277075654064     
 Born           1   3.2490630043396662E-003
 Born           2   2.3874888074212593E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   252.25424894300392     
 Born           1   4.0425606122067401E-002
 Born           2   1.8511274181756611E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.2582950909045167     
 Born           1   3.6891684029899216E-002
 Born           2   1.6554361711321341E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8239561611521706     
 Born           1   3.6891684030234503E-002
 Born           2   1.6554361714869837E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.5235547669196663     
 Born           1   3.6891684029901006E-002
 Born           2   1.6554361711390304E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.2652598558973382     
 Born           1   4.0425606122058894E-002
 Born           2   1.8511274182421048E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6516934172696738     
 Born           1   3.6891684030244995E-002
 Born           2   1.6554361714761780E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.5235547669156970     
 Born           1   3.6891684030237980E-002
 Born           2   1.6554361714647819E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6456737191482498     
 Born           1   4.0425606122068698E-002
 Born           2   1.8511274182622509E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.2582950909046429     
 Born           1   3.6891684029896246E-002
 Born           2   1.6554361710552183E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.5235547669222838     
 Born           1   3.6891684030241657E-002
 Born           2   1.6554361714801678E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8239561611463206     
 Born           1   3.6891684029899181E-002
 Born           2   1.6554361710945819E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.2652598558975230     
 Born           1   4.0425606122065305E-002
 Born           2   1.8511274181924668E-004
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   248.49160208909214     
 Born           1   3.0388632371419551E-003
 Born           2   1.8880489613431295E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   278.59635690953542     
 Born           1   4.3102117320446678E-002
 Born           2   1.9843392898953965E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4144827065811936     
 Born           1   3.9308671814152610E-002
 Born           2   1.7756352593365648E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9593756325621010     
 Born           1   3.9308671814524021E-002
 Born           2   1.7756352597197354E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8364774856750712     
 Born           1   3.9308671814151014E-002
 Born           2   1.7756352593298937E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4219949045202402     
 Born           1   4.3102117320445513E-002
 Born           2   1.9843392898812788E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9228818781095489     
 Born           1   3.9308671814523646E-002
 Born           2   1.7756352597217810E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8364774856709341     
 Born           1   3.9308671814525166E-002
 Born           2   1.7756352596859487E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9163472603742697     
 Born           1   4.3102117320448413E-002
 Born           2   1.9843392898644674E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4144827065813179     
 Born           1   3.9308671814151493E-002
 Born           2   1.7756352593995074E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8364774856779160     
 Born           1   3.9308671814520316E-002
 Born           2   1.7756352597960085E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9593756325557736     
 Born           1   3.9308671814151520E-002
 Born           2   1.7756352593924056E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4219949045204312     
 Born           1   4.3102117320442002E-002
 Born           2   1.9843392899231529E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   371.27579155564757     
 Born           1   3.0388632371419551E-003
 Born           2   1.8880489613431295E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   278.59635690953542     
 Born           1   4.3102117320446678E-002
 Born           2   1.9843392898953965E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.4144827065811936     
 Born           1   3.9308671814152610E-002
 Born           2   1.7756352593365648E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9593756325621010     
 Born           1   3.9308671814524021E-002
 Born           2   1.7756352597197354E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.8364774856750712     
 Born           1   3.9308671814151014E-002
 Born           2   1.7756352593298937E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.4219949045202402     
 Born           1   4.3102117320445513E-002
 Born           2   1.9843392898812788E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.9228818781095489     
 Born           1   3.9308671814523646E-002
 Born           2   1.7756352597217810E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.8364774856709341     
 Born           1   3.9308671814525166E-002
 Born           2   1.7756352596859487E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.9163472603742697     
 Born           1   4.3102117320448413E-002
 Born           2   1.9843392898644674E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.4144827065813179     
 Born           1   3.9308671814151493E-002
 Born           2   1.7756352593995074E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.8364774856779160     
 Born           1   3.9308671814520316E-002
 Born           2   1.7756352597960085E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9593756325557736     
 Born           1   3.9308671814151520E-002
 Born           2   1.7756352593924056E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.4219949045204312     
 Born           1   4.3102117320442002E-002
 Born           2   1.9843392899231529E-004
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   275.64087606669574     
 Born           1   2.8629563374833310E-003
 Born           2   1.3744017252992376E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   303.67096649798344     
 Born           1   4.5590424553112061E-002
 Born           2   2.1075283014907015E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5624287868844617     
 Born           1   4.1557212363063679E-002
 Born           2   1.8867224706200283E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0876468241351964     
 Born           1   4.1557212363446172E-002
 Born           2   1.8867224710235843E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1328774534985300     
 Born           1   4.1557212363061723E-002
 Born           2   1.8867224706434535E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5704487385496577     
 Born           1   4.5590424553106822E-002
 Born           2   2.1075283014736592E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1797462970450248     
 Born           1   4.1557212363451605E-002
 Born           2   1.8867224710078384E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1328774534941983     
 Born           1   4.1557212363454880E-002
 Born           2   1.8867224710134874E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1727353934883817     
 Born           1   4.5590424553115683E-002
 Born           2   2.1075283013730146E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5624287868845936     
 Born           1   4.1557212363056123E-002
 Born           2   1.8867224705908535E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1328774535015658     
 Born           1   4.1557212363457129E-002
 Born           2   1.8867224709972951E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0876468241284085     
 Born           1   4.1557212363057601E-002
 Born           2   1.8867224706255132E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5704487385498593     
 Born           1   4.5590424553105489E-002
 Born           2   2.1075283014649839E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   369.16855264464300     
 Born           1   2.8629563374833310E-003
 Born           2   1.3744017252992376E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   303.67096649798344     
 Born           1   4.5590424553112061E-002
 Born           2   2.1075283014907015E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.5624287868844617     
 Born           1   4.1557212363063679E-002
 Born           2   1.8867224706200283E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.0876468241351964     
 Born           1   4.1557212363446172E-002
 Born           2   1.8867224710235843E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.1328774534985300     
 Born           1   4.1557212363061723E-002
 Born           2   1.8867224706434535E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.5704487385496577     
 Born           1   4.5590424553106822E-002
 Born           2   2.1075283014736592E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.1797462970450248     
 Born           1   4.1557212363451605E-002
 Born           2   1.8867224710078384E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.1328774534941983     
 Born           1   4.1557212363454880E-002
 Born           2   1.8867224710134874E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.1727353934883817     
 Born           1   4.5590424553115683E-002
 Born           2   2.1075283013730146E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.5624287868845936     
 Born           1   4.1557212363056123E-002
 Born           2   1.8867224705908535E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.1328774535015658     
 Born           1   4.1557212363457129E-002
 Born           2   1.8867224709972951E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.0876468241284085     
 Born           1   4.1557212363057601E-002
 Born           2   1.8867224706255132E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.5704487385498593     
 Born           1   4.5590424553105489E-002
 Born           2   2.1075283014649839E-004
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   301.59290230815509     
 Born           1   2.7349033581285332E-003
 Born           2   8.5705922958412306E-007
 call CALCTMAT
 call CALCTMAT
 Born           0   324.80186000550202     
 Born           1   4.7574634974698798E-002
 Born           2   2.2053556615872735E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6822385409716327     
 Born           1   4.3351182171277453E-002
 Born           2   1.9748986974772720E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1915216302262266     
 Born           1   4.3351182171685994E-002
 Born           2   1.9748986978466117E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3729006734065932     
 Born           1   4.3351182171275593E-002
 Born           2   1.9748986974318667E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6906621606130683     
 Born           1   4.7574634974691700E-002
 Born           2   2.2053556615757547E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3877503335884427     
 Born           1   4.3351182171691205E-002
 Born           2   1.9748986978523173E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3729006734022269     
 Born           1   4.3351182171696347E-002
 Born           2   1.9748986978967601E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3803617138306148     
 Born           1   4.7574634974700956E-002
 Born           2   2.2053556615734063E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6822385409717722     
 Born           1   4.3351182171280193E-002
 Born           2   1.9748986973952247E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3729006734098057     
 Born           1   4.3351182171691080E-002
 Born           2   1.9748986979253408E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1915216302191469     
 Born           1   4.3351182171277501E-002
 Born           2   1.9748986973984820E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6906621606132544     
 Born           1   4.7574634974693074E-002
 Born           2   2.2053556615749919E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   367.74759544490126     
 Born           1   2.7349033581285332E-003
 Born           2   8.5705922958412306E-007
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   324.80186000550202     
 Born           1   4.7574634974698798E-002
 Born           2   2.2053556615872735E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.6822385409716327     
 Born           1   4.3351182171277453E-002
 Born           2   1.9748986974772720E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.1915216302262266     
 Born           1   4.3351182171685994E-002
 Born           2   1.9748986978466117E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.3729006734065932     
 Born           1   4.3351182171275593E-002
 Born           2   1.9748986974318667E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.6906621606130683     
 Born           1   4.7574634974691700E-002
 Born           2   2.2053556615757547E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.3877503335884427     
 Born           1   4.3351182171691205E-002
 Born           2   1.9748986978523173E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.3729006734022269     
 Born           1   4.3351182171696347E-002
 Born           2   1.9748986978967601E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.3803617138306148     
 Born           1   4.7574634974700956E-002
 Born           2   2.2053556615734063E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.6822385409717722     
 Born           1   4.3351182171280193E-002
 Born           2   1.9748986973952247E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.3729006734098057     
 Born           1   4.3351182171691080E-002
 Born           2   1.9748986979253408E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.1915216302191469     
 Born           1   4.3351182171277501E-002
 Born           2   1.9748986973984820E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.6906621606132544     
 Born           1   4.7574634974693074E-002
 Born           2   2.2053556615749919E-004
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   323.66002679089877     
 Born           1   2.6666980942685551E-003
 Born           2   4.9005408529552944E-007
 call CALCTMAT
 call CALCTMAT
 Born           0   338.98358545750978     
 Born           1   4.8710906951731643E-002
 Born           2   2.2611880154018403E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7518167462824366     
 Born           1   4.4378965934696597E-002
 Born           2   2.0252067294475190E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2518447550930389     
 Born           1   4.4378965935141762E-002
 Born           2   2.0252067298934839E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5122872847342723     
 Born           1   4.4378965934705035E-002
 Born           2   2.0252067294189457E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7604705417304896     
 Born           1   4.8710906951728750E-002
 Born           2   2.2611880153962952E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5085406912356243     
 Born           1   4.4378965935139153E-002
 Born           2   2.0252067299029750E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5122872847298252     
 Born           1   4.4378965935144427E-002
 Born           2   2.0252067298945185E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5009372244197232     
 Born           1   4.8710906951726793E-002
 Born           2   2.2611880154237829E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7518167462825462     
 Born           1   4.4378965934709601E-002
 Born           2   2.0252067294902783E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5122872847374822     
 Born           1   4.4378965935143941E-002
 Born           2   2.0252067298230251E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2518447550857466     
 Born           1   4.4378965934708914E-002
 Born           2   2.0252067294970009E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7604705417306352     
 Born           1   4.8710906951736251E-002
 Born           2   2.2611880154112222E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   367.19552003178848     
 Born           1   2.6666980942685551E-003
 Born           2   4.9005408529552944E-007
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   338.98358545750978     
 Born           1   4.8710906951731643E-002
 Born           2   2.2611880154018403E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.7518167462824366     
 Born           1   4.4378965934696597E-002
 Born           2   2.0252067294475190E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.2518447550930389     
 Born           1   4.4378965935141762E-002
 Born           2   2.0252067298934839E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.5122872847342723     
 Born           1   4.4378965934705035E-002
 Born           2   2.0252067294189457E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.7604705417304896     
 Born           1   4.8710906951728750E-002
 Born           2   2.2611880153962952E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.5085406912356243     
 Born           1   4.4378965935139153E-002
 Born           2   2.0252067299029750E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.5122872847298252     
 Born           1   4.4378965935144427E-002
 Born           2   2.0252067298945185E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.5009372244197232     
 Born           1   4.8710906951726793E-002
 Born           2   2.2611880154237829E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.7518167462825462     
 Born           1   4.4378965934709601E-002
 Born           2   2.0252067294902783E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.5122872847374822     
 Born           1   4.4378965935143941E-002
 Born           2   2.0252067298230251E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.2518447550857466     
 Born           1   4.4378965934708914E-002
 Born           2   2.0252067294970009E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.7604705417306352     
 Born           1   4.8710906951736251E-002
 Born           2   2.2611880154112222E-004
 end RHOVAL
10.11.2023 12:24:31:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:24:31:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.88173478
          p =  0.94794611
          d =  9.98605533
          ns   9.98605533
          -------------------
          TOT 11.81230542
   ==========================
      2   s =  0.71303507
          p =  0.70983461
          d =  9.54941380
          ns   9.54941380
          -------------------
          TOT 10.96786596
   ==========================
      3   s =  0.71304166
          p =  0.70982171
          d =  9.54941863
          ns   9.54941863
          -------------------
          TOT 10.96786432
   ==========================
      4   s =  0.71304166
          p =  0.70982171
          d =  9.54941863
          ns   9.54941863
          -------------------
          TOT 10.96786432
   ==========================
      5   s =  0.71304166
          p =  0.70982171
          d =  9.54941863
          ns   9.54941863
          -------------------
          TOT 10.96786432
   ==========================
      6   s =  0.71303507
          p =  0.70983461
          d =  9.54941380
          ns   9.54941380
          -------------------
          TOT 10.96786596
   ==========================
      7   s =  0.71304166
          p =  0.70982171
          d =  9.54941863
          ns   9.54941863
          -------------------
          TOT 10.96786432
   ==========================
      8   s =  0.71304166
          p =  0.70982171
          d =  9.54941863
          ns   9.54941863
          -------------------
          TOT 10.96786432
   ==========================
      9   s =  0.71303507
          p =  0.70983461
          d =  9.54941380
          ns   9.54941380
          -------------------
          TOT 10.96786596
   ==========================
     10   s =  0.71304166
          p =  0.70982171
          d =  9.54941863
          ns   9.54941863
          -------------------
          TOT 10.96786432
   ==========================
     11   s =  0.71304166
          p =  0.70982171
          d =  9.54941863
          ns   9.54941863
          -------------------
          TOT 10.96786432
   ==========================
     12   s =  0.71304166
          p =  0.70982171
          d =  9.54941863
          ns   9.54941863
          -------------------
          TOT 10.96786432
   ==========================
     13   s =  0.71303507
          p =  0.70983461
          d =  9.54941380
          ns   9.54941380
          -------------------
          TOT 10.96786596

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

10.11.2023 12:24:31:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:24:31:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   30.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:24:31:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:31:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.812305
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.187695

  Atom    2 charge in wigner seitz cell =   28.967866
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.032134

  Atom    3 charge in wigner seitz cell =   28.967864
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.032136

  Atom    4 charge in wigner seitz cell =   28.967864
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.032136

  Atom    5 charge in wigner seitz cell =   28.967864
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.032136

  Atom    6 charge in wigner seitz cell =   28.967866
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.032134

  Atom    7 charge in wigner seitz cell =   28.967864
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.032136

  Atom    8 charge in wigner seitz cell =   28.967864
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.032136

  Atom    9 charge in wigner seitz cell =   28.967866
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.032134

  Atom   10 charge in wigner seitz cell =   28.967864
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.032136

  Atom   11 charge in wigner seitz cell =   28.967864
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.032136

  Atom   12 charge in wigner seitz cell =   28.967864
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.032136

  Atom   13 charge in wigner seitz cell =   28.967866
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.032134

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:24:31:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:31:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:31:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:31:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:24:31:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:31:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:31:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:31:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:24:32:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:32:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:32:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:32:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:32:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:32:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  1.2453D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  4.1265D-02
      rms-error for atom  2 :v+ + v- =  1.0660D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  3.9239D-02
      rms-error for atom  3 :v+ + v- =  1.0662D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  3.9249D-02
      rms-error for atom  4 :v+ + v- =  1.0662D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  3.9249D-02
      rms-error for atom  5 :v+ + v- =  1.0662D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  3.9249D-02
      rms-error for atom  6 :v+ + v- =  1.0660D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  3.9239D-02
      rms-error for atom  7 :v+ + v- =  1.0662D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  3.9249D-02
      rms-error for atom  8 :v+ + v- =  1.0662D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  3.9249D-02
      rms-error for atom  9 :v+ + v- =  1.0660D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  3.9239D-02
      rms-error for atom 10 :v+ + v- =  1.0662D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  3.9249D-02
      rms-error for atom 11 :v+ + v- =  1.0662D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  3.9249D-02
      rms-error for atom 12 :v+ + v- =  1.0662D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  3.9249D-02
      rms-error for atom 13 :v+ + v- =  1.0660D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  3.9239D-02
      ITERATION   3 average rms-error : v+ + v- =  4.0861D-02
10.11.2023 12:24:32:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:32:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   2.1122807705572919E-015
 cutting pot. ispin           1 iatom           1 ilm           3 rms   1.1561843294158964E-015
 cutting pot. ispin           1 iatom           1 ilm           4 rms   8.1637393421216180E-017
 cutting pot. ispin           1 iatom           1 ilm           5 rms   1.3308040102100629E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   2.5451488047200859E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   3.5041274822685332E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   3.8772615887819115E-017
 cutting pot. ispin           1 iatom           1 ilm           9 rms   1.3090168274413319E-014
 cutting pot. ispin           1 iatom           1 ilm          10 rms   2.2334120090491726E-016
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.9162390189903943E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.8902980494260238E-016
 cutting pot. ispin           1 iatom           1 ilm          13 rms   1.2836368477611603E-016
 cutting pot. ispin           1 iatom           1 ilm          14 rms   2.7974700489626556E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   1.0717389967599902E-016
 cutting pot. ispin           1 iatom           1 ilm          16 rms   4.6024102883489304E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   2.1775740028103091E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   2.3130768670817307E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   1.2998904923609685E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   1.1394195999171753E-017
 cutting pot. ispin           1 iatom           1 ilm          22 rms   3.5518654847269444E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   8.4089522665805435E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   1.5994245724417091E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   3.3228218782945750E-016
 cutting pot. ispin           1 iatom           2 ilm           6 rms   4.2452988966322143E-017
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.3065455501009119E-016
 cutting pot. ispin           1 iatom           2 ilm           9 rms   9.9401429672863622E-017
 cutting pot. ispin           1 iatom           2 ilm          10 rms   7.3596133787993370E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   9.5553629144847403E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   5.7257186083280458E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   3.6121944831261910E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   5.7257186083359269E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   8.8141383018159682E-018
 cutting pot. ispin           1 iatom           2 ilm          16 rms   7.3596133787730018E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   2.5614710462632976E-015
 cutting pot. ispin           1 iatom           2 ilm          18 rms   1.2601976183359431E-017
 cutting pot. ispin           1 iatom           2 ilm          19 rms   3.4979357213458091E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   4.9860788494140439E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   4.8927775570148480E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   7.3482621715613153E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.3689319357044643E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   1.1361114795449568E-015
 cutting pot. ispin           1 iatom           3 ilm           5 rms   3.3899446024296428E-016
 cutting pot. ispin           1 iatom           3 ilm           6 rms   1.0493222139286627E-016
 cutting pot. ispin           1 iatom           3 ilm           7 rms   5.3837115211932218E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   9.3429647321237753E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   1.0919080764560750E-016
 cutting pot. ispin           1 iatom           3 ilm          11 rms   3.1650644851322283E-017
 cutting pot. ispin           1 iatom           3 ilm          12 rms   1.1035841707644738E-016
 cutting pot. ispin           1 iatom           3 ilm          13 rms   7.4601618654600483E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   6.9326725894136771E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   5.5836514674767143E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   6.2386027449148494E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   4.9600979354476852E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   1.5838998049448887E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   3.6472906448315969E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   3.3111327284352402E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   1.2358577761030406E-004
 cutting pot. ispin           1 iatom           3 ilm          23 rms   2.9332991455905983E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   3.2719106082048017E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   1.5974172334672040E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   2.1463621992166049E-017
 cutting pot. ispin           1 iatom           4 ilm           7 rms   5.3837115211854210E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   1.0203346443694842E-016
 cutting pot. ispin           1 iatom           4 ilm           9 rms   9.3429647321206658E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   6.2386027449140970E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   5.0177558289466271E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   6.9326725894167291E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   7.4601618654552280E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   4.3175831392661284E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   5.5836514674616764E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   2.8410977370585192E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   7.3681626739517009E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   3.2719106082156101E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   1.0048432144543259E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   1.2358577762389077E-004
 cutting pot. ispin           1 iatom           4 ilm          22 rms   1.4420835118643336E-017
 cutting pot. ispin           1 iatom           4 ilm          23 rms   2.9332991455899179E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   1.3463872720614443E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   1.6098274642383065E-015
 cutting pot. ispin           1 iatom           5 ilm           5 rms   5.6026357308797206E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.7090106413459021E-017
 cutting pot. ispin           1 iatom           5 ilm           7 rms   5.3837115211962283E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   9.3429647321233058E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   1.6864993947246892E-016
 cutting pot. ispin           1 iatom           5 ilm          11 rms   2.9728100058715387E-017
 cutting pot. ispin           1 iatom           5 ilm          12 rms   1.6431891910900101E-016
 cutting pot. ispin           1 iatom           5 ilm          13 rms   7.4601618654603671E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   6.9326725894143602E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   5.5836514674764129E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   6.2386027449141013E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   4.4107449023810988E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   5.0933202645501845E-018
 cutting pot. ispin           1 iatom           5 ilm          19 rms   5.8162018125769878E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   3.4969938289843980E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   1.2358577761030886E-004
 cutting pot. ispin           1 iatom           5 ilm          23 rms   2.9332991455905289E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   3.2719106082047469E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   8.9693895769657125E-016
 cutting pot. ispin           1 iatom           6 ilm           6 rms   6.8478267895277811E-018
 cutting pot. ispin           1 iatom           6 ilm           8 rms   2.8712721805835674E-016
 cutting pot. ispin           1 iatom           6 ilm           9 rms   3.6864491518940517E-016
 cutting pot. ispin           1 iatom           6 ilm          10 rms   7.3596133787997447E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   9.7340837139659366E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   5.7257186083290021E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   9.3595897907412743E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   5.7257186083361242E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   8.4111157089697963E-017
 cutting pot. ispin           1 iatom           6 ilm          16 rms   7.3596133787727578E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   2.5522663459653502E-015
 cutting pot. ispin           1 iatom           6 ilm          18 rms   4.6049049446219551E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   3.4979357213457685E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   3.7732175352333445E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   1.1152568537318607E-017
 cutting pot. ispin           1 iatom           6 ilm          23 rms   1.1727568156788791E-016
 cutting pot. ispin           1 iatom           6 ilm          24 rms   2.9398722825439207E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   8.6903033067867538E-017
 cutting pot. ispin           1 iatom           7 ilm           5 rms   5.6719426032231451E-017
 cutting pot. ispin           1 iatom           7 ilm           7 rms   5.3837115211864976E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   3.5961475945652084E-017
 cutting pot. ispin           1 iatom           7 ilm           9 rms   9.3429647321196531E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   6.2386027449131862E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   9.2701255389180956E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   6.9326725894167606E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   7.4601618654556226E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   1.0397914846961136E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   5.5836514674614140E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   6.5567953177985982E-018
 cutting pot. ispin           1 iatom           7 ilm          17 rms   4.9830430745543777E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   3.2719106082156025E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   7.6420139263748297E-018
 cutting pot. ispin           1 iatom           7 ilm          20 rms   1.2358577762389453E-004
 cutting pot. ispin           1 iatom           7 ilm          22 rms   3.5580290077331160E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   2.9332991455897895E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   8.0130420814092575E-018
 cutting pot. ispin           1 iatom           8 ilm           4 rms   1.5718189358519202E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   7.8444687387512310E-017
 cutting pot. ispin           1 iatom           8 ilm           7 rms   5.3837115211826519E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   6.1237477921537336E-017
 cutting pot. ispin           1 iatom           8 ilm           9 rms   9.3429647321222064E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   6.2386027449148418E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   1.8170787393206992E-017
 cutting pot. ispin           1 iatom           8 ilm          12 rms   6.9326725894168159E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   7.4601618654544257E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   2.5848453882231153E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   5.5836514674615419E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   5.8994946083725730E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   2.0663807513403284E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   3.2719106082155857E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   1.2870349750346429E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   1.2358577762388640E-004
 cutting pot. ispin           1 iatom           8 ilm          22 rms   2.7655622717552924E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   2.9332991455900513E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   6.0633337743223297E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   3.1998204130510790E-016
 cutting pot. ispin           1 iatom           9 ilm           6 rms   2.3913465188358514E-017
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.2861105617429824E-016
 cutting pot. ispin           1 iatom           9 ilm           9 rms   1.6110982167284310E-016
 cutting pot. ispin           1 iatom           9 ilm          10 rms   7.3596133787992915E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   2.8434855329861289E-017
 cutting pot. ispin           1 iatom           9 ilm          12 rms   5.7257186083283808E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   3.6453407206912821E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   5.7257186083357490E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   6.2757575179783027E-018
 cutting pot. ispin           1 iatom           9 ilm          16 rms   7.3596133787728673E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   2.5558348806941596E-015
 cutting pot. ispin           1 iatom           9 ilm          18 rms   1.5889024405978051E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   3.4979357213457126E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   8.7437810472737313E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   5.2534409180452661E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   8.2795264673371574E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.5763025292452499E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   8.0294994975190499E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   4.1146998954225361E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   1.1265218888147569E-016
 cutting pot. ispin           1 iatom          10 ilm           7 rms   5.3837115211931188E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   9.3429647321217381E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   1.0743793415220249E-016
 cutting pot. ispin           1 iatom          10 ilm          11 rms   1.5144747022098113E-017
 cutting pot. ispin           1 iatom          10 ilm          12 rms   5.1261010717655328E-017
 cutting pot. ispin           1 iatom          10 ilm          13 rms   7.4601618654603183E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   6.9326725894138094E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   5.5836514674763185E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   6.2386027449145914E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   3.0706822778982203E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   1.3379628839603848E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   4.5033101955951006E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   6.8511999112653187E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   1.2358577761030826E-004
 cutting pot. ispin           1 iatom          10 ilm          23 rms   2.9332991455904741E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   3.2719106082048727E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   3.8311375839857094E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   7.9836889990895596E-017
 cutting pot. ispin           1 iatom          11 ilm           7 rms   5.3837115211838717E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   6.1749035919744386E-017
 cutting pot. ispin           1 iatom          11 ilm           9 rms   9.3429647321228494E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   6.2386027449146445E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   3.2202073068235222E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   6.9326725894167085E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   7.4601618654552204E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   2.9688856820461581E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   5.5836514674616948E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   3.2672894744779954E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   3.2649052765705116E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   3.2719106082155109E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   1.0020170829672853E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   1.2358577762388963E-004
 cutting pot. ispin           1 iatom          11 ilm          22 rms   9.6056274782438237E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   2.9332991455901196E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   7.7545304382918360E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   1.3101396479967626E-015
 cutting pot. ispin           1 iatom          12 ilm           5 rms   4.3570474558779721E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   5.7363780431817967E-017
 cutting pot. ispin           1 iatom          12 ilm           7 rms   5.3837115211961904E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   9.3429647321236094E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   1.4503282781062401E-016
 cutting pot. ispin           1 iatom          12 ilm          11 rms   1.6221496658352483E-017
 cutting pot. ispin           1 iatom          12 ilm          12 rms   1.4274138237883136E-016
 cutting pot. ispin           1 iatom          12 ilm          13 rms   7.4601618654606360E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   6.9326725894142138E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   5.5836514674766297E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   6.2386027449142900E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   3.8861799155125386E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   8.8373612998101163E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   4.5090843356813253E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   6.6469918322720055E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   1.2358577761031398E-004
 cutting pot. ispin           1 iatom          12 ilm          23 rms   2.9332991455906644E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   3.2719106082047654E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   8.0980074714352335E-016
 cutting pot. ispin           1 iatom          13 ilm           6 rms   2.0194199137295551E-017
 cutting pot. ispin           1 iatom          13 ilm           8 rms   3.2147880964172424E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms   3.4566745155731513E-016
 cutting pot. ispin           1 iatom          13 ilm          10 rms   7.3596133787997620E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   2.7941559033757256E-017
 cutting pot. ispin           1 iatom          13 ilm          12 rms   5.7257186083287982E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   8.3888919838325142E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   5.7257186083357762E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   9.2157088423077216E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   7.3596133787728500E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   2.5472098163516381E-015
 cutting pot. ispin           1 iatom          13 ilm          18 rms   2.2161269247736477E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   3.4979357213457826E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   5.0845098227217793E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   1.2068191780339332E-017
 cutting pot. ispin           1 iatom          13 ilm          23 rms   1.0800831368501052E-016
 cutting pot. ispin           1 iatom          13 ilm          24 rms   3.0049916839056162E-017
10.11.2023 12:24:32:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:32:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:32:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:32:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1583.75095098 p =  -472.25479052

       valence  contribution :  s =    -0.42165276 p =    -0.28314804
                                d =    -5.42558629
                                ns      0.00136182
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -2062.13476677
                                   band energy per atom :   -6.1290252678

     coulomb  contribution :   0   1544.10719007  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00000866
     --------------------------------------------------------------------
     tot. coulomb contribution :   1544.10719873

     ex.-cor. contribution :   0   -137.91910396  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00183357
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -137.91727039

     eff. pot. contribution     :  -2935.73352561
     total double counting contribution                 :  -1529.54359727

   Total contribution of atom  1 = -3591.67836404
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.56387364 p =  -429.28929008

       valence  contribution :  s =    -0.28537769 p =    -0.19973981
                                d =    -1.88161249
                                ns      0.00159883
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.21829487
                                   band energy per atom :   -2.3651311555

     coulomb  contribution :   0   1423.65107882  1     -0.00032483
                               2      0.00000419  3      0.00000897
                               4      0.00004648
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.65081363

     ex.-cor. contribution :   0   -130.11196962  1     -0.00012272
                               2     -0.00000965  3      0.00000031
                               4      0.00217732
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10992436

     eff. pot. contribution     :  -2702.80040093
     total double counting contribution                 :  -1409.25951166

   Total contribution of atom  2 = -3309.47780654
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.56385917 p =  -429.28926310

       valence  contribution :  s =    -0.28537362 p =    -0.19972775
                                d =    -1.88159294
                                ns      0.00159897
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.21821760
                                   band energy per atom :   -2.3650953330

     coulomb  contribution :   0   1423.65164696  1     -0.00032488
                               2      0.00000476  3      0.00000894
                               4      0.00004652
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.65138230

     ex.-cor. contribution :   0   -130.11198779  1     -0.00012281
                               2     -0.00000985  3      0.00000031
                               4      0.00217740
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10994273

     eff. pot. contribution     :  -2702.80100559
     total double counting contribution                 :  -1409.25956601

   Total contribution of atom  3 = -3309.47778361
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.56385917 p =  -429.28926310

       valence  contribution :  s =    -0.28537362 p =    -0.19972775
                                d =    -1.88159294
                                ns      0.00159897
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.21821760
                                   band energy per atom :   -2.3650953330

     coulomb  contribution :   0   1423.65164696  1     -0.00032488
                               2      0.00000476  3      0.00000894
                               4      0.00004652
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.65138230

     ex.-cor. contribution :   0   -130.11198779  1     -0.00012281
                               2     -0.00000985  3      0.00000031
                               4      0.00217740
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10994273

     eff. pot. contribution     :  -2702.80100559
     total double counting contribution                 :  -1409.25956601

   Total contribution of atom  4 = -3309.47778361
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.56385917 p =  -429.28926310

       valence  contribution :  s =    -0.28537362 p =    -0.19972775
                                d =    -1.88159294
                                ns      0.00159897
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.21821760
                                   band energy per atom :   -2.3650953330

     coulomb  contribution :   0   1423.65164696  1     -0.00032488
                               2      0.00000476  3      0.00000894
                               4      0.00004652
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.65138230

     ex.-cor. contribution :   0   -130.11198779  1     -0.00012281
                               2     -0.00000985  3      0.00000031
                               4      0.00217740
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10994273

     eff. pot. contribution     :  -2702.80100559
     total double counting contribution                 :  -1409.25956601

   Total contribution of atom  5 = -3309.47778361
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.56387364 p =  -429.28929008

       valence  contribution :  s =    -0.28537769 p =    -0.19973981
                                d =    -1.88161249
                                ns      0.00159883
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.21829487
                                   band energy per atom :   -2.3651311555

     coulomb  contribution :   0   1423.65107882  1     -0.00032483
                               2      0.00000419  3      0.00000897
                               4      0.00004648
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.65081363

     ex.-cor. contribution :   0   -130.11196962  1     -0.00012272
                               2     -0.00000965  3      0.00000031
                               4      0.00217732
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10992436

     eff. pot. contribution     :  -2702.80040093
     total double counting contribution                 :  -1409.25951166

   Total contribution of atom  6 = -3309.47780654
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.56385917 p =  -429.28926310

       valence  contribution :  s =    -0.28537362 p =    -0.19972775
                                d =    -1.88159294
                                ns      0.00159897
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.21821760
                                   band energy per atom :   -2.3650953330

     coulomb  contribution :   0   1423.65164696  1     -0.00032488
                               2      0.00000476  3      0.00000894
                               4      0.00004652
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.65138230

     ex.-cor. contribution :   0   -130.11198779  1     -0.00012281
                               2     -0.00000985  3      0.00000031
                               4      0.00217740
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10994273

     eff. pot. contribution     :  -2702.80100559
     total double counting contribution                 :  -1409.25956601

   Total contribution of atom  7 = -3309.47778361
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.56385917 p =  -429.28926310

       valence  contribution :  s =    -0.28537362 p =    -0.19972775
                                d =    -1.88159294
                                ns      0.00159897
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.21821760
                                   band energy per atom :   -2.3650953330

     coulomb  contribution :   0   1423.65164696  1     -0.00032488
                               2      0.00000476  3      0.00000894
                               4      0.00004652
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.65138230

     ex.-cor. contribution :   0   -130.11198779  1     -0.00012281
                               2     -0.00000985  3      0.00000031
                               4      0.00217740
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10994273

     eff. pot. contribution     :  -2702.80100559
     total double counting contribution                 :  -1409.25956601

   Total contribution of atom  8 = -3309.47778361
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.56387364 p =  -429.28929008

       valence  contribution :  s =    -0.28537769 p =    -0.19973981
                                d =    -1.88161249
                                ns      0.00159883
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.21829487
                                   band energy per atom :   -2.3651311555

     coulomb  contribution :   0   1423.65107882  1     -0.00032483
                               2      0.00000419  3      0.00000897
                               4      0.00004648
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.65081363

     ex.-cor. contribution :   0   -130.11196962  1     -0.00012272
                               2     -0.00000965  3      0.00000031
                               4      0.00217732
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10992436

     eff. pot. contribution     :  -2702.80040093
     total double counting contribution                 :  -1409.25951166

   Total contribution of atom  9 = -3309.47780654
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.56385917 p =  -429.28926310

       valence  contribution :  s =    -0.28537362 p =    -0.19972775
                                d =    -1.88159294
                                ns      0.00159897
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.21821760
                                   band energy per atom :   -2.3650953330

     coulomb  contribution :   0   1423.65164696  1     -0.00032488
                               2      0.00000476  3      0.00000894
                               4      0.00004652
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.65138230

     ex.-cor. contribution :   0   -130.11198779  1     -0.00012281
                               2     -0.00000985  3      0.00000031
                               4      0.00217740
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10994273

     eff. pot. contribution     :  -2702.80100559
     total double counting contribution                 :  -1409.25956601

   Total contribution of atom 10 = -3309.47778361
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.56385917 p =  -429.28926310

       valence  contribution :  s =    -0.28537362 p =    -0.19972775
                                d =    -1.88159294
                                ns      0.00159897
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.21821760
                                   band energy per atom :   -2.3650953330

     coulomb  contribution :   0   1423.65164696  1     -0.00032488
                               2      0.00000476  3      0.00000894
                               4      0.00004652
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.65138230

     ex.-cor. contribution :   0   -130.11198779  1     -0.00012281
                               2     -0.00000985  3      0.00000031
                               4      0.00217740
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10994273

     eff. pot. contribution     :  -2702.80100559
     total double counting contribution                 :  -1409.25956601

   Total contribution of atom 11 = -3309.47778361
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.56385917 p =  -429.28926310

       valence  contribution :  s =    -0.28537362 p =    -0.19972775
                                d =    -1.88159294
                                ns      0.00159897
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.21821760
                                   band energy per atom :   -2.3650953330

     coulomb  contribution :   0   1423.65164696  1     -0.00032488
                               2      0.00000476  3      0.00000894
                               4      0.00004652
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.65138230

     ex.-cor. contribution :   0   -130.11198779  1     -0.00012281
                               2     -0.00000985  3      0.00000031
                               4      0.00217740
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10994273

     eff. pot. contribution     :  -2702.80100559
     total double counting contribution                 :  -1409.25956601

   Total contribution of atom 12 = -3309.47778361
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.56387364 p =  -429.28929008

       valence  contribution :  s =    -0.28537769 p =    -0.19973981
                                d =    -1.88161249
                                ns      0.00159883
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.21829487
                                   band energy per atom :   -2.3651311555

     coulomb  contribution :   0   1423.65107882  1     -0.00032483
                               2      0.00000419  3      0.00000897
                               4      0.00004648
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.65081363

     ex.-cor. contribution :   0   -130.11196962  1     -0.00012272
                               2     -0.00000965  3      0.00000031
                               4      0.00217732
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10992436

     eff. pot. contribution     :  -2702.80040093
     total double counting contribution                 :  -1409.25951166

   Total contribution of atom 13 = -3309.47780654
                                   sum of band energies :  -34.5103125540
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43305.41185908
                                eV  :  -589204.77267225
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:24:32:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            4
10.11.2023 12:24:32:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1188.9693485751752     
 Born           1   2.2818466538850609E-002
 Born           2   3.3105147219183759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   128.64140594680225     
 Born           1   4.5722516768741839E-002
 Born           2   1.4315590656577669E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7110161948049765     
 Born           1   4.3086251917007504E-002
 Born           2   1.2697326151115746E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7103267002428897     
 Born           1   4.3086251917197123E-002
 Born           2   1.2697326152055313E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.418475905307902     
 Born           1   4.3086251917000641E-002
 Born           2   1.2697326151655337E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7111836311133226     
 Born           1   4.5722516768748327E-002
 Born           2   1.4315590655857941E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.417710563973321     
 Born           1   4.3086251917211021E-002
 Born           2   1.2697326151640776E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.418475905303339     
 Born           1   4.3086251917196748E-002
 Born           2   1.2697326151921962E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.417953445111177     
 Born           1   4.5722516768765292E-002
 Born           2   1.4315590655043756E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7110161948052394     
 Born           1   4.3086251917006171E-002
 Born           2   1.2697326151209944E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.418475905305913     
 Born           1   4.3086251917211882E-002
 Born           2   1.2697326149583245E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7103267002421649     
 Born           1   4.3086251916999017E-002
 Born           2   1.2697326151870345E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7111836311134123     
 Born           1   4.5722516768769025E-002
 Born           2   1.4315590653279033E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1239.6865974525958     
 Born           1   2.2818466538850609E-002
 Born           2   3.3105147219183759E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   128.64140594680225     
 Born           1   4.5722516768741839E-002
 Born           2   1.4315590656577669E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7110161948049765     
 Born           1   4.3086251917007504E-002
 Born           2   1.2697326151115746E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7103267002428897     
 Born           1   4.3086251917197123E-002
 Born           2   1.2697326152055313E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.418475905307902     
 Born           1   4.3086251917000641E-002
 Born           2   1.2697326151655337E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7111836311133226     
 Born           1   4.5722516768748327E-002
 Born           2   1.4315590655857941E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.417710563973321     
 Born           1   4.3086251917211021E-002
 Born           2   1.2697326151640776E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.418475905303339     
 Born           1   4.3086251917196748E-002
 Born           2   1.2697326151921962E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.417953445111177     
 Born           1   4.5722516768765292E-002
 Born           2   1.4315590655043756E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7110161948052394     
 Born           1   4.3086251917006171E-002
 Born           2   1.2697326151209944E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.418475905305913     
 Born           1   4.3086251917211882E-002
 Born           2   1.2697326149583245E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7103267002421649     
 Born           1   4.3086251916999017E-002
 Born           2   1.2697326151870345E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7111836311134123     
 Born           1   4.5722516768769025E-002
 Born           2   1.4315590653279033E-004
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   108.47908983694452     
 Born           1   2.2117731143284847E-002
 Born           2   3.1938337256271167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   121.77419430234416     
 Born           1   4.5302254736565024E-002
 Born           2   1.4165605908058565E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6967842054896565     
 Born           1   4.2693133121577777E-002
 Born           2   1.2564507607384649E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6960964462653383     
 Born           1   4.2693133121807017E-002
 Born           2   1.2564507607390737E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.390023154912798     
 Born           1   4.2693133121577777E-002
 Born           2   1.2564507607902442E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6969511932559742     
 Born           1   4.5302254736535000E-002
 Born           2   1.4165605909663870E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.389259867608006     
 Born           1   4.2693133121804845E-002
 Born           2   1.2564507606393837E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.390023154908251     
 Born           1   4.2693133121781981E-002
 Born           2   1.2564507608714087E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.389501982850431     
 Born           1   4.5302254736547275E-002
 Born           2   1.4165605908907097E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6967842054899123     
 Born           1   4.2693133121589108E-002
 Born           2   1.2564507607012412E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.390023154910809     
 Born           1   4.2693133121805726E-002
 Born           2   1.2564507606790536E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6960964462646180     
 Born           1   4.2693133121586707E-002
 Born           2   1.2564507607249736E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6969511932560541     
 Born           1   4.5302254736529234E-002
 Born           2   1.4165605910001561E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1217.8157697713789     
 Born           1   2.2117731143284847E-002
 Born           2   3.1938337256271167E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   121.77419430234416     
 Born           1   4.5302254736565024E-002
 Born           2   1.4165605908058565E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6967842054896565     
 Born           1   4.2693133121577777E-002
 Born           2   1.2564507607384649E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6960964462653383     
 Born           1   4.2693133121807017E-002
 Born           2   1.2564507607390737E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.390023154912798     
 Born           1   4.2693133121577777E-002
 Born           2   1.2564507607902442E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6969511932559742     
 Born           1   4.5302254736535000E-002
 Born           2   1.4165605909663870E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.389259867608006     
 Born           1   4.2693133121804845E-002
 Born           2   1.2564507606393837E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.390023154908251     
 Born           1   4.2693133121781981E-002
 Born           2   1.2564507608714087E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.389501982850431     
 Born           1   4.5302254736547275E-002
 Born           2   1.4165605908907097E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6967842054899123     
 Born           1   4.2693133121589108E-002
 Born           2   1.2564507607012412E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.390023154910809     
 Born           1   4.2693133121805726E-002
 Born           2   1.2564507606790536E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6960964462646180     
 Born           1   4.2693133121586707E-002
 Born           2   1.2564507607249736E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6969511932560541     
 Born           1   4.5302254736529234E-002
 Born           2   1.4165605910001561E-004
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   82.609079836034965     
 Born           1   2.0834337958624334E-002
 Born           2   2.9805010492605862E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   108.82662380105884     
 Born           1   4.4425320784475621E-002
 Born           2   1.3853722832893255E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6682632026198778     
 Born           1   4.1873636080046128E-002
 Born           2   1.2288766187558585E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6675789250507407     
 Born           1   4.1873636080245552E-002
 Born           2   1.2288766188715749E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.333002461911905     
 Born           1   4.1873636080038371E-002
 Born           2   1.2288766187360642E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6684292871076822     
 Born           1   4.4425320784475149E-002
 Born           2   1.3853722834369179E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.332243215571015     
 Born           1   4.1873636080233027E-002
 Born           2   1.2288766189931264E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.333002461907370     
 Born           1   4.1873636080236767E-002
 Born           2   1.2288766189292891E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.332483870822408     
 Born           1   4.4425320784482122E-002
 Born           2   1.3853722833447567E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6682632026201416     
 Born           1   4.1873636080025173E-002
 Born           2   1.2288766189289666E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.333002461909926     
 Born           1   4.1873636080230980E-002
 Born           2   1.2288766188410708E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6675789250500310     
 Born           1   4.1873636080043956E-002
 Born           2   1.2288766188529399E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6684292871077631     
 Born           1   4.4425320784479985E-002
 Born           2   1.3853722833057010E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1178.1707991739204     
 Born           1   2.0834337958624334E-002
 Born           2   2.9805010492605862E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   108.82662380105884     
 Born           1   4.4425320784475621E-002
 Born           2   1.3853722832893255E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6682632026198778     
 Born           1   4.1873636080046128E-002
 Born           2   1.2288766187558585E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6675789250507407     
 Born           1   4.1873636080245552E-002
 Born           2   1.2288766188715749E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.333002461911905     
 Born           1   4.1873636080038371E-002
 Born           2   1.2288766187360642E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6684292871076822     
 Born           1   4.4425320784475149E-002
 Born           2   1.3853722834369179E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.332243215571015     
 Born           1   4.1873636080233027E-002
 Born           2   1.2288766189931264E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.333002461907370     
 Born           1   4.1873636080236767E-002
 Born           2   1.2288766189292891E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.332483870822408     
 Born           1   4.4425320784482122E-002
 Born           2   1.3853722833447567E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6682632026201416     
 Born           1   4.1873636080025173E-002
 Born           2   1.2288766189289666E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.333002461909926     
 Born           1   4.1873636080230980E-002
 Born           2   1.2288766188410708E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6675789250500310     
 Born           1   4.1873636080043956E-002
 Born           2   1.2288766188529399E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6684292871077631     
 Born           1   4.4425320784479985E-002
 Born           2   1.3853722833057010E-004
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   95.121519392508432     
 Born           1   2.0419805103960801E-002
 Born           2   2.9120354082111104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   104.84705375392052     
 Born           1   4.4110837947781735E-002
 Born           2   1.3745019413163932E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6544100796306447     
 Born           1   4.1579340400567461E-002
 Born           2   1.2192560871612055E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6537274388370129     
 Born           1   4.1579340400763359E-002
 Born           2   1.2192560872185452E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.305304843012879     
 Born           1   4.1579340400576800E-002
 Born           2   1.2192560872233244E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6545757135746673     
 Born           1   4.4110837947782450E-002
 Born           2   1.3745019412657704E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.304547382740177     
 Born           1   4.1579340400748697E-002
 Born           2   1.2192560873337920E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.305304843008368     
 Born           1   4.1579340400760140E-002
 Born           2   1.2192560873066228E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.304787439211564     
 Born           1   4.4110837947784656E-002
 Born           2   1.3745019412876797E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6544100796309023     
 Born           1   4.1579340400560195E-002
 Born           2   1.2192560871611481E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.305304843010918     
 Born           1   4.1579340400761881E-002
 Born           2   1.2192560875305358E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6537274388362926     
 Born           1   4.1579340400572727E-002
 Born           2   1.2192560870970502E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6545757135747508     
 Born           1   4.4110837947784476E-002
 Born           2   1.3745019413281581E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1164.8228042176445     
 Born           1   2.0419805103960801E-002
 Born           2   2.9120354082111104E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   104.84705375392052     
 Born           1   4.4110837947781735E-002
 Born           2   1.3745019413163932E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6544100796306447     
 Born           1   4.1579340400567461E-002
 Born           2   1.2192560871612055E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6537274388370129     
 Born           1   4.1579340400763359E-002
 Born           2   1.2192560872185452E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.305304843012879     
 Born           1   4.1579340400576800E-002
 Born           2   1.2192560872233244E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6545757135746673     
 Born           1   4.4110837947782450E-002
 Born           2   1.3745019412657704E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.304547382740177     
 Born           1   4.1579340400748697E-002
 Born           2   1.2192560873337920E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.305304843008368     
 Born           1   4.1579340400760140E-002
 Born           2   1.2192560873066228E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.304787439211564     
 Born           1   4.4110837947784656E-002
 Born           2   1.3745019412876797E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6544100796309023     
 Born           1   4.1579340400560195E-002
 Born           2   1.2192560871611481E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.305304843010918     
 Born           1   4.1579340400761881E-002
 Born           2   1.2192560875305358E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6537274388362926     
 Born           1   4.1579340400572727E-002
 Born           2   1.2192560870970502E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6545757135747508     
 Born           1   4.4110837947784476E-002
 Born           2   1.3745019413281581E-004
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   105.52108847554659     
 Born           1   2.0453509062654706E-002
 Born           2   2.9209112597354706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   106.43251200323867     
 Born           1   4.4165184759171749E-002
 Born           2   1.3778167888626111E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6382372427774952     
 Born           1   4.1627957865672256E-002
 Born           2   1.2221265492848424E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6375563392638037     
 Born           1   4.1627957865828000E-002
 Born           2   1.2221265496679522E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.272963944049950     
 Born           1   4.1627957865652869E-002
 Born           2   1.2221265493458187E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6384023216392709     
 Born           1   4.4165184759151932E-002
 Born           2   1.3778167889262873E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.272208023602902     
 Born           1   4.1627957865830421E-002
 Born           2   1.2221265496416904E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.272963944045438     
 Born           1   4.1627957865832080E-002
 Born           2   1.2221265496395180E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.272447723007964     
 Born           1   4.4165184759166469E-002
 Born           2   1.3778167889050324E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6382372427777554     
 Born           1   4.1627957865664221E-002
 Born           2   1.2221265493324109E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.272963944047993     
 Born           1   4.1627957865856935E-002
 Born           2   1.2221265495207374E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6375563392630994     
 Born           1   4.1627957865674289E-002
 Born           2   1.2221265492865803E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6384023216393517     
 Born           1   4.4165184759173415E-002
 Born           2   1.3778167889215857E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1162.5025305975087     
 Born           1   2.0453509062654706E-002
 Born           2   2.9209112597354706E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   106.43251200323867     
 Born           1   4.4165184759171749E-002
 Born           2   1.3778167888626111E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6382372427774952     
 Born           1   4.1627957865672256E-002
 Born           2   1.2221265492848424E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6375563392638037     
 Born           1   4.1627957865828000E-002
 Born           2   1.2221265496679522E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.272963944049950     
 Born           1   4.1627957865652869E-002
 Born           2   1.2221265493458187E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6384023216392709     
 Born           1   4.4165184759151932E-002
 Born           2   1.3778167889262873E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.272208023602902     
 Born           1   4.1627957865830421E-002
 Born           2   1.2221265496416904E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.272963944045438     
 Born           1   4.1627957865832080E-002
 Born           2   1.2221265496395180E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.272447723007964     
 Born           1   4.4165184759166469E-002
 Born           2   1.3778167889050324E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6382372427777554     
 Born           1   4.1627957865664221E-002
 Born           2   1.2221265493324109E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.272963944047993     
 Born           1   4.1627957865856935E-002
 Born           2   1.2221265495207374E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6375563392630994     
 Born           1   4.1627957865674289E-002
 Born           2   1.2221265492865803E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6384023216393517     
 Born           1   4.4165184759173415E-002
 Born           2   1.3778167889215857E-004
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   107.88782906603603     
 Born           1   2.0515327797573514E-002
 Born           2   2.9371382343563040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   109.35787944287190     
 Born           1   4.4265605587556309E-002
 Born           2   1.3838760759407503E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6094854193521364     
 Born           1   4.1717899408554700E-002
 Born           2   1.2273749114119023E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6088076050379234     
 Born           1   4.1717899408759654E-002
 Born           2   1.2273749113496553E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.215468796933106     
 Born           1   4.1717899408557940E-002
 Born           2   1.2273749112414129E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6096495119666381     
 Born           1   4.4265605587565572E-002
 Born           2   1.3838760759003407E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.214715615823081     
 Born           1   4.1717899408765573E-002
 Born           2   1.2273749113723837E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.215468796928613     
 Born           1   4.1717899408755491E-002
 Born           2   1.2273749113603962E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.214954679842654     
 Born           1   4.4265605587555656E-002
 Born           2   1.3838760760024842E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6094854193523886     
 Born           1   4.1717899408553846E-002
 Born           2   1.2273749112915133E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.215468796931161     
 Born           1   4.1717899408772158E-002
 Born           2   1.2273749111854954E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6088076050372280     
 Born           1   4.1717899408574913E-002
 Born           2   1.2273749112686676E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6096495119667216     
 Born           1   4.4265605587545928E-002
 Born           2   1.3838760760255409E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1158.3792919843975     
 Born           1   2.0515327797573514E-002
 Born           2   2.9371382343563040E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   109.35787944287190     
 Born           1   4.4265605587556309E-002
 Born           2   1.3838760759407503E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6094854193521364     
 Born           1   4.1717899408554700E-002
 Born           2   1.2273749114119023E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6088076050379234     
 Born           1   4.1717899408759654E-002
 Born           2   1.2273749113496553E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.215468796933106     
 Born           1   4.1717899408557940E-002
 Born           2   1.2273749112414129E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6096495119666381     
 Born           1   4.4265605587565572E-002
 Born           2   1.3838760759003407E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.214715615823081     
 Born           1   4.1717899408765573E-002
 Born           2   1.2273749113723837E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.215468796928613     
 Born           1   4.1717899408755491E-002
 Born           2   1.2273749113603962E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.214954679842654     
 Born           1   4.4265605587555656E-002
 Born           2   1.3838760760024842E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6094854193523886     
 Born           1   4.1717899408553846E-002
 Born           2   1.2273749112915133E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.215468796931161     
 Born           1   4.1717899408772158E-002
 Born           2   1.2273749111854954E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6088076050372280     
 Born           1   4.1717899408574913E-002
 Born           2   1.2273749112686676E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6096495119667216     
 Born           1   4.4265605587545928E-002
 Born           2   1.3838760760255409E-004
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   111.91320692917726     
 Born           1   2.0607103605702885E-002
 Born           2   2.9611395811665665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   113.75360935847125     
 Born           1   4.4416681889236399E-002
 Born           2   1.3928467530192255E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5687270160973066     
 Born           1   4.1853446883895078E-002
 Born           2   1.2351480956212824E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5680535824827242     
 Born           1   4.1853446884116380E-002
 Born           2   1.2351480956572918E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.133964063221867     
 Born           1   4.1853446883916977E-002
 Born           2   1.2351480955656360E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5688897118556246     
 Born           1   4.4416681889264363E-002
 Born           2   1.3928467529557859E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.133214769333845     
 Born           1   4.1853446884122313E-002
 Born           2   1.2351480955719206E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.133964063217404     
 Born           1   4.1853446884106471E-002
 Born           2   1.2351480957073605E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.133452931393245     
 Born           1   4.4416681889259207E-002
 Born           2   1.3928467529151977E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5687270160975562     
 Born           1   4.1853446883912855E-002
 Born           2   1.2351480956277640E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.133964063219938     
 Born           1   4.1853446884145322E-002
 Born           2   1.2351480955622064E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5680535824820359     
 Born           1   4.1853446883895001E-002
 Born           2   1.2351480955683644E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5688897118557090     
 Born           1   4.4416681889262649E-002
 Born           2   1.3928467530544686E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1152.5281731593961     
 Born           1   2.0607103605702885E-002
 Born           2   2.9611395811665665E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   113.75360935847125     
 Born           1   4.4416681889236399E-002
 Born           2   1.3928467530192255E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5687270160973066     
 Born           1   4.1853446883895078E-002
 Born           2   1.2351480956212824E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5680535824827242     
 Born           1   4.1853446884116380E-002
 Born           2   1.2351480956572918E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.133964063221867     
 Born           1   4.1853446883916977E-002
 Born           2   1.2351480955656360E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5688897118556246     
 Born           1   4.4416681889264363E-002
 Born           2   1.3928467529557859E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.133214769333845     
 Born           1   4.1853446884122313E-002
 Born           2   1.2351480955719206E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.133964063217404     
 Born           1   4.1853446884106471E-002
 Born           2   1.2351480957073605E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.133452931393245     
 Born           1   4.4416681889259207E-002
 Born           2   1.3928467529151977E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5687270160975562     
 Born           1   4.1853446883912855E-002
 Born           2   1.2351480956277640E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.133964063219938     
 Born           1   4.1853446884145322E-002
 Born           2   1.2351480955622064E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5680535824820359     
 Born           1   4.1853446883895001E-002
 Born           2   1.2351480955683644E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5688897118557090     
 Born           1   4.4416681889262649E-002
 Born           2   1.3928467530544686E-004
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   117.86252197996227     
 Born           1   2.0730960026502942E-002
 Born           2   2.9934574113221202E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   119.81760924176552     
 Born           1   4.4625055676173343E-002
 Born           2   1.4049721321546276E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5167723112778875     
 Born           1   4.2040805948959925E-002
 Born           2   1.2456601774143270E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5161044641373733     
 Born           1   4.2040805949143341E-002
 Born           2   1.2456601774511698E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.030070080402107     
 Born           1   4.2040805948947400E-002
 Born           2   1.2456601774272775E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5169332285594948     
 Born           1   4.4625055676168868E-002
 Born           2   1.4049721320825908E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.029325747994946     
 Born           1   4.2040805949134244E-002
 Born           2   1.2456601775540256E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.030070080397667     
 Born           1   4.2040805949144701E-002
 Born           2   1.2456601776412716E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.029562758381577     
 Born           1   4.4625055676163775E-002
 Born           2   1.4049721320872976E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5167723112781299     
 Born           1   4.2040805948958523E-002
 Born           2   1.2456601776782611E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.030070080400217     
 Born           1   4.2040805949132953E-002
 Born           2   1.2456601777936676E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5161044641367072     
 Born           1   4.2040805948943209E-002
 Born           2   1.2456601777828595E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5169332285595782     
 Born           1   4.4625055676174669E-002
 Born           2   1.4049721318992286E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1145.0304307448232     
 Born           1   2.0730960026502942E-002
 Born           2   2.9934574113221202E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   119.81760924176552     
 Born           1   4.4625055676173343E-002
 Born           2   1.4049721321546276E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5167723112778875     
 Born           1   4.2040805948959925E-002
 Born           2   1.2456601774143270E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5161044641373733     
 Born           1   4.2040805949143341E-002
 Born           2   1.2456601774511698E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.030070080402107     
 Born           1   4.2040805948947400E-002
 Born           2   1.2456601774272775E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5169332285594948     
 Born           1   4.4625055676168868E-002
 Born           2   1.4049721320825908E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.029325747994946     
 Born           1   4.2040805949134244E-002
 Born           2   1.2456601775540256E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.030070080397667     
 Born           1   4.2040805949144701E-002
 Born           2   1.2456601776412716E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.029562758381577     
 Born           1   4.4625055676163775E-002
 Born           2   1.4049721320872976E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5167723112781299     
 Born           1   4.2040805948958523E-002
 Born           2   1.2456601776782611E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.030070080400217     
 Born           1   4.2040805949132953E-002
 Born           2   1.2456601777936676E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5161044641367072     
 Born           1   4.2040805948943209E-002
 Born           2   1.2456601777828595E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5169332285595782     
 Born           1   4.4625055676174669E-002
 Born           2   1.4049721318992286E-004
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   126.07951935441838     
 Born           1   2.0888512979189127E-002
 Born           2   3.0346485087661226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   127.82610742536613     
 Born           1   4.4899499909058567E-002
 Born           2   1.4205770615305943E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4793377833822818     
 Born           1   4.2288167680833114E-002
 Born           2   1.2591968478237452E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4539750982192601     
 Born           1   4.2288167681060924E-002
 Born           2   1.2591968476262659E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.965857232971230     
 Born           1   4.2288167680846339E-002
 Born           2   1.2591968475803806E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4865194597674938     
 Born           1   4.4899499909050206E-002
 Born           2   1.4205770614424162E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.905078090653861     
 Born           1   4.2288167681068814E-002
 Born           2   1.2591968476976861E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.965857232963973     
 Born           1   4.2288167681060432E-002
 Born           2   1.2591968476852977E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.905313721107442     
 Born           1   4.4899499909057020E-002
 Born           2   1.4205770614205849E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4793377833825296     
 Born           1   4.2288167680838339E-002
 Born           2   1.2591968477264229E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.965857232973422     
 Born           1   4.2288167681045298E-002
 Born           2   1.2591968478508963E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4539750982186037     
 Born           1   4.2288167680821928E-002
 Born           2   1.2591968478266791E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4865194597678215     
 Born           1   4.4899499909067865E-002
 Born           2   1.4205770613444927E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1135.9340609012324     
 Born           1   2.0888512979189127E-002
 Born           2   3.0346485087661226E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   127.82610742536613     
 Born           1   4.4899499909058567E-002
 Born           2   1.4205770615305943E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4793377833822818     
 Born           1   4.2288167680833114E-002
 Born           2   1.2591968478237452E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4539750982192601     
 Born           1   4.2288167681060924E-002
 Born           2   1.2591968476262659E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.965857232971230     
 Born           1   4.2288167680846339E-002
 Born           2   1.2591968475803806E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4865194597674938     
 Born           1   4.4899499909050206E-002
 Born           2   1.4205770614424162E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.905078090653861     
 Born           1   4.2288167681068814E-002
 Born           2   1.2591968476976861E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.965857232963973     
 Born           1   4.2288167681060432E-002
 Born           2   1.2591968476852977E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.905313721107442     
 Born           1   4.4899499909057020E-002
 Born           2   1.4205770614205849E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4793377833825296     
 Born           1   4.2288167680838339E-002
 Born           2   1.2591968477264229E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.965857232973422     
 Born           1   4.2288167681045298E-002
 Born           2   1.2591968478508963E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4539750982186037     
 Born           1   4.2288167680821928E-002
 Born           2   1.2591968478266791E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4865194597678215     
 Born           1   4.4899499909067865E-002
 Born           2   1.4205770613444927E-004
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   136.99850664187304     
 Born           1   2.1079386318698899E-002
 Born           2   3.0850740448079157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   138.14447451476033     
 Born           1   4.5250980925815899E-002
 Born           2   1.4400731737233602E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4932078939343745     
 Born           1   4.2605762215152068E-002
 Born           2   1.2761199164492841E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3828461391767766     
 Born           1   4.2605762215376861E-002
 Born           2   1.2761199163129807E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.993666249778656     
 Born           1   4.2605762215148432E-002
 Born           2   1.2761199165260090E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5004583668371128     
 Born           1   4.5250980925807538E-002
 Born           2   1.4400731739128288E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.762832916538979     
 Born           1   4.2605762215379414E-002
 Born           2   1.2761199163895798E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.993666249771350     
 Born           1   4.2605762215367896E-002
 Born           2   1.2761199164102940E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.763066964116522     
 Born           1   4.5250980925813970E-002
 Born           2   1.4400731739299340E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4932078939346072     
 Born           1   4.2605762215171233E-002
 Born           2   1.2761199163140218E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.993666249780864     
 Born           1   4.2605762215361588E-002
 Born           2   1.2761199165258250E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3828461391761531     
 Born           1   4.2605762215161290E-002
 Born           2   1.2761199164318610E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5004583668374449     
 Born           1   4.5250980925829569E-002
 Born           2   1.4400731737358323E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1125.1891765418077     
 Born           1   2.1079386318698899E-002
 Born           2   3.0850740448079157E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   138.14447451476033     
 Born           1   4.5250980925815899E-002
 Born           2   1.4400731737233602E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4932078939343745     
 Born           1   4.2605762215152068E-002
 Born           2   1.2761199164492841E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3828461391767766     
 Born           1   4.2605762215376861E-002
 Born           2   1.2761199163129807E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.993666249778656     
 Born           1   4.2605762215148432E-002
 Born           2   1.2761199165260090E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5004583668371128     
 Born           1   4.5250980925807538E-002
 Born           2   1.4400731739128288E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.762832916538979     
 Born           1   4.2605762215379414E-002
 Born           2   1.2761199163895798E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.993666249771350     
 Born           1   4.2605762215367896E-002
 Born           2   1.2761199164102940E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.763066964116522     
 Born           1   4.5250980925813970E-002
 Born           2   1.4400731739299340E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4932078939346072     
 Born           1   4.2605762215171233E-002
 Born           2   1.2761199163140218E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.993666249780864     
 Born           1   4.2605762215361588E-002
 Born           2   1.2761199165258250E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3828461391761531     
 Born           1   4.2605762215161290E-002
 Born           2   1.2761199164318610E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5004583668374449     
 Born           1   4.5250980925829569E-002
 Born           2   1.4400731737358323E-004
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   151.14983642398221     
 Born           1   2.1298524599655647E-002
 Born           2   3.1444990630687330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   151.23246940054369     
 Born           1   4.5692711919805819E-002
 Born           2   1.4639645518312527E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5129197774722547     
 Born           1   4.3005902855953348E-002
 Born           2   1.2968721642761595E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3040127376843715     
 Born           1   4.3005902856160183E-002
 Born           2   1.2968721643128806E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.033175498298679     
 Born           1   4.3005902855952120E-002
 Born           2   1.2968721642504910E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5202557328439905     
 Born           1   4.5692711919809600E-002
 Born           2   1.4639645518517455E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.605180315113866     
 Born           1   4.3005902856170612E-002
 Born           2   1.2968721643329871E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.033175498291305     
 Born           1   4.3005902856167906E-002
 Born           2   1.2968721642311814E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.605412604848558     
 Born           1   4.5692711919801260E-002
 Born           2   1.4639645518192766E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5129197774725069     
 Born           1   4.3005902855953022E-002
 Born           2   1.2968721644028184E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.033175498300942     
 Born           1   4.3005902856172902E-002
 Born           2   1.2968721644409127E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3040127376837756     
 Born           1   4.3005902855959309E-002
 Born           2   1.2968721644266245E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5202557328443262     
 Born           1   4.5692711919800018E-002
 Born           2   1.4639645517206207E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1112.5428512389014     
 Born           1   2.1298524599655647E-002
 Born           2   3.1444990630687330E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   151.23246940054369     
 Born           1   4.5692711919805819E-002
 Born           2   1.4639645518312527E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5129197774722547     
 Born           1   4.3005902855953348E-002
 Born           2   1.2968721642761595E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3040127376843715     
 Born           1   4.3005902856160183E-002
 Born           2   1.2968721643128806E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.033175498298679     
 Born           1   4.3005902855952120E-002
 Born           2   1.2968721642504910E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5202557328439905     
 Born           1   4.5692711919809600E-002
 Born           2   1.4639645518517455E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.605180315113866     
 Born           1   4.3005902856170612E-002
 Born           2   1.2968721643329871E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.033175498291305     
 Born           1   4.3005902856167906E-002
 Born           2   1.2968721642311814E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.605412604848558     
 Born           1   4.5692711919801260E-002
 Born           2   1.4639645518192766E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5129197774725069     
 Born           1   4.3005902855953022E-002
 Born           2   1.2968721644028184E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.033175498300942     
 Born           1   4.3005902856172902E-002
 Born           2   1.2968721644409127E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3040127376837756     
 Born           1   4.3005902855959309E-002
 Born           2   1.2968721644266245E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5202557328443262     
 Born           1   4.5692711919800018E-002
 Born           2   1.4639645517206207E-004
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   169.14313975982989     
 Born           1   2.1531493869217086E-002
 Born           2   3.2113594863723759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   167.63000028526247     
 Born           1   4.6240168870987239E-002
 Born           2   1.4928528600323686E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5400505339830293     
 Born           1   4.3502993829981740E-002
 Born           2   1.3219816853702769E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2188155123222497     
 Born           1   4.3502993830194576E-002
 Born           2   1.3219816856363612E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.087541785645350     
 Born           1   4.3502993829978798E-002
 Born           2   1.3219816854391313E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5474912649600228     
 Born           1   4.6240168870994386E-002
 Born           2   1.4928528599868484E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.434801309197885     
 Born           1   4.3502993830197179E-002
 Born           2   1.3219816855576132E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.087541785637921     
 Born           1   4.3502993830193001E-002
 Born           2   1.3219816856231483E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.435031694751297     
 Born           1   4.6240168871001137E-002
 Born           2   1.4928528599634838E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5400505339832700     
 Born           1   4.3502993830016254E-002
 Born           2   1.3219816853286701E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.087541785647657     
 Born           1   4.3502993830221603E-002
 Born           2   1.3219816854628227E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2188155123216751     
 Born           1   4.3502993829997776E-002
 Born           2   1.3219816853208492E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5474912649603452     
 Born           1   4.6240168870987454E-002
 Born           2   1.4928528600676976E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1097.3735406844155     
 Born           1   2.1531493869217086E-002
 Born           2   3.2113594863723759E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   167.63000028526247     
 Born           1   4.6240168870987239E-002
 Born           2   1.4928528600323686E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5400505339830293     
 Born           1   4.3502993829981740E-002
 Born           2   1.3219816853702769E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2188155123222497     
 Born           1   4.3502993830194576E-002
 Born           2   1.3219816856363612E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.087541785645350     
 Born           1   4.3502993829978798E-002
 Born           2   1.3219816854391313E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5474912649600228     
 Born           1   4.6240168870994386E-002
 Born           2   1.4928528599868484E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.434801309197885     
 Born           1   4.3502993830197179E-002
 Born           2   1.3219816855576132E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.087541785637921     
 Born           1   4.3502993830193001E-002
 Born           2   1.3219816856231483E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.435031694751297     
 Born           1   4.6240168871001137E-002
 Born           2   1.4928528599634838E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5400505339832700     
 Born           1   4.3502993830016254E-002
 Born           2   1.3219816853286701E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.087541785647657     
 Born           1   4.3502993830221603E-002
 Born           2   1.3219816854628227E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2188155123216751     
 Born           1   4.3502993829997776E-002
 Born           2   1.3219816853208492E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5474912649603452     
 Born           1   4.6240168870987454E-002
 Born           2   1.4928528600676976E-004
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   191.59533135264820     
 Born           1   2.1746740356699906E-002
 Born           2   3.2814986338964017E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   187.89416665586404     
 Born           1   4.6911013304922367E-002
 Born           2   1.5274399425118759E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5763507164163428     
 Born           1   4.4113449678724659E-002
 Born           2   1.3520639644949158E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1285450099091117     
 Born           1   4.4113449678975056E-002
 Born           2   1.3520639644566023E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.160269208826257     
 Born           1   4.4113449678729190E-002
 Born           2   1.3520639644122142E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5839185073017639     
 Born           1   4.6911013304907177E-002
 Born           2   1.5274399424799497E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.254276812033654     
 Born           1   4.4113449678971885E-002
 Born           2   1.3520639644282282E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.160269208818731     
 Born           1   4.4113449678976499E-002
 Born           2   1.3520639643013733E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.254505173034239     
 Born           1   4.6911013304908308E-002
 Born           2   1.5274399425710761E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5763507164165853     
 Born           1   4.4113449678719753E-002
 Born           2   1.3520639646626224E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.160269208828622     
 Born           1   4.4113449678955037E-002
 Born           2   1.3520639645086443E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1285450099085725     
 Born           1   4.4113449678725387E-002
 Born           2   1.3520639645830644E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5839185073020969     
 Born           1   4.6911013304928612E-002
 Born           2   1.5274399424616356E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1078.4489535906755     
 Born           1   2.1746740356699906E-002
 Born           2   3.2814986338964017E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   187.89416665586404     
 Born           1   4.6911013304922367E-002
 Born           2   1.5274399425118759E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5763507164163428     
 Born           1   4.4113449678724659E-002
 Born           2   1.3520639644949158E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1285450099091117     
 Born           1   4.4113449678975056E-002
 Born           2   1.3520639644566023E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.160269208826257     
 Born           1   4.4113449678729190E-002
 Born           2   1.3520639644122142E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5839185073017639     
 Born           1   4.6911013304907177E-002
 Born           2   1.5274399424799497E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.254276812033654     
 Born           1   4.4113449678971885E-002
 Born           2   1.3520639644282282E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.160269208818731     
 Born           1   4.4113449678976499E-002
 Born           2   1.3520639643013733E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.254505173034239     
 Born           1   4.6911013304908308E-002
 Born           2   1.5274399425710761E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5763507164165853     
 Born           1   4.4113449678719753E-002
 Born           2   1.3520639646626224E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.160269208828622     
 Born           1   4.4113449678955037E-002
 Born           2   1.3520639645086443E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1285450099085725     
 Born           1   4.4113449678725387E-002
 Born           2   1.3520639645830644E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5839185073020969     
 Born           1   4.6911013304928612E-002
 Born           2   1.5274399424616356E-004
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   218.94462136190884     
 Born           1   2.1884269647605634E-002
 Born           2   3.3462136602622327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   212.43525251280349     
 Born           1   4.7724821372631822E-002
 Born           2   1.5685241804381888E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6236964534717488     
 Born           1   4.4855432486098155E-002
 Born           2   1.3878184246954935E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0343054416130286     
 Born           1   4.4855432486348525E-002
 Born           2   1.3878184246846482E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.255113360655164     
 Born           1   4.4855432486083563E-002
 Born           2   1.3878184247981070E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6314169240594092     
 Born           1   4.7724821372640447E-002
 Born           2   1.5685241803118732E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.065815162884167     
 Born           1   4.4855432486349947E-002
 Born           2   1.3878184245881659E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.255113360647533     
 Born           1   4.4855432486357039E-002
 Born           2   1.3878184246324027E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.066041396858878     
 Born           1   4.7724821372621171E-002
 Born           2   1.5685241804497843E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6236964534719931     
 Born           1   4.4855432486103353E-002
 Born           2   1.3878184249375489E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.255113360657603     
 Born           1   4.4855432486334501E-002
 Born           2   1.3878184247039711E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0343054416125161     
 Born           1   4.4855432486117251E-002
 Born           2   1.3878184247380021E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6314169240597565     
 Born           1   4.7724821372637782E-002
 Born           2   1.5685241804191605E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1053.6302747618283     
 Born           1   2.1884269647605634E-002
 Born           2   3.3462136602622327E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   212.43525251280349     
 Born           1   4.7724821372631822E-002
 Born           2   1.5685241804381888E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6236964534717488     
 Born           1   4.4855432486098155E-002
 Born           2   1.3878184246954935E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0343054416130286     
 Born           1   4.4855432486348525E-002
 Born           2   1.3878184246846482E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.255113360655164     
 Born           1   4.4855432486083563E-002
 Born           2   1.3878184247981070E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6314169240594092     
 Born           1   4.7724821372640447E-002
 Born           2   1.5685241803118732E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.065815162884167     
 Born           1   4.4855432486349947E-002
 Born           2   1.3878184245881659E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.255113360647533     
 Born           1   4.4855432486357039E-002
 Born           2   1.3878184246324027E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.066041396858878     
 Born           1   4.7724821372621171E-002
 Born           2   1.5685241804497843E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6236964534719931     
 Born           1   4.4855432486103353E-002
 Born           2   1.3878184249375489E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.255113360657603     
 Born           1   4.4855432486334501E-002
 Born           2   1.3878184247039711E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0343054416125161     
 Born           1   4.4855432486117251E-002
 Born           2   1.3878184247380021E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6314169240597565     
 Born           1   4.7724821372637782E-002
 Born           2   1.5685241804191605E-004
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   251.07538298719857     
 Born           1   2.1843176376005025E-002
 Born           2   3.3898713559414619E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   241.18454221156296     
 Born           1   4.8702444520811072E-002
 Born           2   1.6169839929263210E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6840012980630954     
 Born           1   4.5748244122318073E-002
 Born           2   1.4300136289520347E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9368175434442358     
 Born           1   4.5748244122563272E-002
 Born           2   1.4300136288241807E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.375904925303022     
 Born           1   4.5748244122336551E-002
 Born           2   1.4300136287897938E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6919036465881110     
 Born           1   4.8702444520799380E-002
 Born           2   1.6169839930229402E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8708579529009537     
 Born           1   4.5748244122562461E-002
 Born           2   1.4300136288272449E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.375904925295252     
 Born           1   4.5748244122566409E-002
 Born           2   1.4300136287538593E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8710819585982215     
 Born           1   4.8702444520804182E-002
 Born           2   1.6169839930656760E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6840012980633361     
 Born           1   4.5748244122324262E-002
 Born           2   1.4300136288511610E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.375904925305539     
 Born           1   4.5748244122577164E-002
 Born           2   1.4300136288595462E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9368175434437367     
 Born           1   4.5748244122331062E-002
 Born           2   1.4300136288888162E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6919036465884441     
 Born           1   4.8702444520805160E-002
 Born           2   1.6169839930006843E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1019.6788601684124     
 Born           1   2.1843176376005025E-002
 Born           2   3.3898713559414619E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   241.18454221156296     
 Born           1   4.8702444520811072E-002
 Born           2   1.6169839929263210E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6840012980630954     
 Born           1   4.5748244122318073E-002
 Born           2   1.4300136289520347E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9368175434442358     
 Born           1   4.5748244122563272E-002
 Born           2   1.4300136288241807E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.375904925303022     
 Born           1   4.5748244122336551E-002
 Born           2   1.4300136287897938E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6919036465881110     
 Born           1   4.8702444520799380E-002
 Born           2   1.6169839930229402E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.8708579529009537     
 Born           1   4.5748244122562461E-002
 Born           2   1.4300136288272449E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.375904925295252     
 Born           1   4.5748244122566409E-002
 Born           2   1.4300136287538593E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.8710819585982215     
 Born           1   4.8702444520804182E-002
 Born           2   1.6169839930656760E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6840012980633361     
 Born           1   4.5748244122324262E-002
 Born           2   1.4300136288511610E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.375904925305539     
 Born           1   4.5748244122577164E-002
 Born           2   1.4300136288595462E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9368175434437367     
 Born           1   4.5748244122331062E-002
 Born           2   1.4300136288888162E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6919036465884441     
 Born           1   4.8702444520805160E-002
 Born           2   1.6169839930006843E-004
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   286.74500658039193     
 Born           1   2.1478703484784936E-002
 Born           2   3.3886678175961637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   273.08567739180376     
 Born           1   4.9864709172953381E-002
 Born           2   1.6737371309220639E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7590590613534749     
 Born           1   4.6811101301723106E-002
 Born           2   1.4794511644494569E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9904789471385529     
 Born           1   4.6811101301985986E-002
 Born           2   1.4794511642554365E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.526235133344892     
 Born           1   4.6811101301718630E-002
 Born           2   1.4794511644252979E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7671760944251425     
 Born           1   4.9864709172948024E-002
 Born           2   1.6737371312336387E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9839750574523727     
 Born           1   4.6811101301988796E-002
 Born           2   1.4794511642772133E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.526235133336993     
 Born           1   4.6811101301986756E-002
 Born           2   1.4794511643162548E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9780625341964466     
 Born           1   4.9864709172953089E-002
 Born           2   1.6737371311319405E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7590590613537298     
 Born           1   4.6811101301716014E-002
 Born           2   1.4794511646186342E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.526235133347519     
 Born           1   4.6811101301974183E-002
 Born           2   1.4794511643306983E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9904789471319804     
 Born           1   4.6811101301715126E-002
 Born           2   1.4794511644567111E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7671760944254924     
 Born           1   4.9864709172950598E-002
 Born           2   1.6737371311030530E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   972.60875824594302     
 Born           1   2.1478703484784936E-002
 Born           2   3.3886678175961637E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   273.08567739180376     
 Born           1   4.9864709172953381E-002
 Born           2   1.6737371309220639E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7590590613534749     
 Born           1   4.6811101301723106E-002
 Born           2   1.4794511644494569E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9904789471385529     
 Born           1   4.6811101301985986E-002
 Born           2   1.4794511642554365E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.526235133344892     
 Born           1   4.6811101301718630E-002
 Born           2   1.4794511644252979E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7671760944251425     
 Born           1   4.9864709172948024E-002
 Born           2   1.6737371312336387E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.9839750574523727     
 Born           1   4.6811101301988796E-002
 Born           2   1.4794511642772133E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.526235133336993     
 Born           1   4.6811101301986756E-002
 Born           2   1.4794511643162548E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.9780625341964466     
 Born           1   4.9864709172953089E-002
 Born           2   1.6737371311319405E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7590590613537298     
 Born           1   4.6811101301716014E-002
 Born           2   1.4794511646186342E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.526235133347519     
 Born           1   4.6811101301974183E-002
 Born           2   1.4794511643306983E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9904789471319804     
 Born           1   4.6811101301715126E-002
 Born           2   1.4794511644567111E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7671760944254924     
 Born           1   4.9864709172950598E-002
 Born           2   1.6737371311030530E-004
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   323.10685014483562     
 Born           1   2.0631470243533817E-002
 Born           2   3.3142721942398999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   305.65849042501702     
 Born           1   5.1229988317767275E-002
 Born           2   1.7396571550478283E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8502731014547775     
 Born           1   4.8060859647159913E-002
 Born           2   1.5368918909227633E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0695519604184307     
 Born           1   4.8060859647449626E-002
 Born           2   1.5368918908568340E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.708913934412280     
 Born           1   4.8060859647153814E-002
 Born           2   1.5368918909390548E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8586408592483830     
 Born           1   5.1229988317793726E-002
 Born           2   1.7396571549899021E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.142257582469007     
 Born           1   4.8060859647449723E-002
 Born           2   1.5368918908826532E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.708913934404162     
 Born           1   4.8060859647446261E-002
 Born           2   1.5368918909422949E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.136129795854774     
 Born           1   5.1229988317799000E-002
 Born           2   1.7396571549486693E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8502731014550324     
 Born           1   4.8060859647160996E-002
 Born           2   1.5368918910453670E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.708913934415001     
 Born           1   4.8060859647440009E-002
 Born           2   1.5368918908984953E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0695519604115749     
 Born           1   4.8060859647159691E-002
 Born           2   1.5368918910118942E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8586408592487373     
 Born           1   5.1229988317781527E-002
 Born           2   1.7396571550188397E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   909.29495546791316     
 Born           1   2.0631470243533817E-002
 Born           2   3.3142721942398999E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   305.65849042501702     
 Born           1   5.1229988317767275E-002
 Born           2   1.7396571550478283E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8502731014547775     
 Born           1   4.8060859647159913E-002
 Born           2   1.5368918909227633E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0695519604184307     
 Born           1   4.8060859647449626E-002
 Born           2   1.5368918908568340E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.708913934412280     
 Born           1   4.8060859647153814E-002
 Born           2   1.5368918909390548E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8586408592483830     
 Born           1   5.1229988317793726E-002
 Born           2   1.7396571549899021E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.142257582469007     
 Born           1   4.8060859647449723E-002
 Born           2   1.5368918908826532E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.708913934404162     
 Born           1   4.8060859647446261E-002
 Born           2   1.5368918909422949E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.136129795854774     
 Born           1   5.1229988317799000E-002
 Born           2   1.7396571549486693E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8502731014550324     
 Born           1   4.8060859647160996E-002
 Born           2   1.5368918910453670E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.708913934415001     
 Born           1   4.8060859647440009E-002
 Born           2   1.5368918908984953E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0695519604115749     
 Born           1   4.8060859647159691E-002
 Born           2   1.5368918910118942E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8586408592487373     
 Born           1   5.1229988317781527E-002
 Born           2   1.7396571550188397E-004
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   355.98736270439576     
 Born           1   1.9206420677065399E-002
 Born           2   3.1459615762196750E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   335.30373211702238     
 Born           1   5.2809952044586252E-002
 Born           2   1.8154185868125413E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9582086174961573     
 Born           1   4.9508044641593224E-002
 Born           2   1.6029195759680246E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1631185942471438     
 Born           1   4.9508044641869003E-002
 Born           2   1.6029195758742227E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.925073869307319     
 Born           1   4.9508044641586237E-002
 Born           2   1.6029195759766025E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9668652829260660     
 Born           1   5.2809952044596493E-002
 Born           2   1.8154185864539975E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.329546919975014     
 Born           1   4.9508044641851892E-002
 Born           2   1.6029195759581855E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.925073869298975     
 Born           1   4.9508044641869663E-002
 Born           2   1.6029195758920494E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.323172011626248     
 Born           1   5.2809952044589832E-002
 Born           2   1.8154185865476422E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9582086174964131     
 Born           1   4.9508044641566468E-002
 Born           2   1.6029195758200584E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.925073869310157     
 Born           1   4.9508044641896932E-002
 Born           2   1.6029195757874125E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1631185942399735     
 Born           1   4.9508044641599573E-002
 Born           2   1.6029195758687401E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9668652829264257     
 Born           1   5.2809952044590783E-002
 Born           2   1.8154185865790602E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   830.45321475312858     
 Born           1   1.9206420677065399E-002
 Born           2   3.1459615762196750E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   335.30373211702238     
 Born           1   5.2809952044586252E-002
 Born           2   1.8154185868125413E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.9582086174961573     
 Born           1   4.9508044641593224E-002
 Born           2   1.6029195759680246E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1631185942471438     
 Born           1   4.9508044641869003E-002
 Born           2   1.6029195758742227E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.925073869307319     
 Born           1   4.9508044641586237E-002
 Born           2   1.6029195759766025E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.9668652829260660     
 Born           1   5.2809952044596493E-002
 Born           2   1.8154185864539975E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.329546919975014     
 Born           1   4.9508044641851892E-002
 Born           2   1.6029195759581855E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.925073869298975     
 Born           1   4.9508044641869663E-002
 Born           2   1.6029195758920494E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.323172011626248     
 Born           1   5.2809952044589832E-002
 Born           2   1.8154185865476422E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.9582086174964131     
 Born           1   4.9508044641566468E-002
 Born           2   1.6029195758200584E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.925073869310157     
 Born           1   4.9508044641896932E-002
 Born           2   1.6029195757874125E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1631185942399735     
 Born           1   4.9508044641599573E-002
 Born           2   1.6029195758687401E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.9668652829264257     
 Born           1   5.2809952044590783E-002
 Born           2   1.8154185865790602E-004
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   381.48449984199414     
 Born           1   1.7264560281651485E-002
 Born           2   2.8865564390104922E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   358.59587319966448     
 Born           1   5.4602598402023604E-002
 Born           2   1.9012318681347956E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0818911866387451     
 Born           1   5.1150359729993954E-002
 Born           2   1.6777079424116630E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2703347715005791     
 Born           1   5.1150359730305316E-002
 Born           2   1.6777079423382064E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.172765959968931     
 Born           1   5.1150359730001614E-002
 Born           2   1.6777079425002044E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0908748104681374     
 Born           1   5.4602598402014917E-002
 Born           2   1.9012318681703528E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.544155301424144     
 Born           1   5.1150359730313587E-002
 Born           2   1.6777079423616341E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.172765959960342     
 Born           1   5.1150359730300812E-002
 Born           2   1.6777079423948077E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.537501148553632     
 Born           1   5.4602598402021044E-002
 Born           2   1.9012318681452120E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0818911866390053     
 Born           1   5.1150359729993940E-002
 Born           2   1.6777079426671365E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.172765959971899     
 Born           1   5.1150359730298064E-002
 Born           2   1.6777079424680984E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2703347714930562     
 Born           1   5.1150359730000254E-002
 Born           2   1.6777079423371680E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0908748104684989     
 Born           1   5.4602598402018025E-002
 Born           2   1.9012318682132520E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   742.90343302805616     
 Born           1   1.7264560281651485E-002
 Born           2   2.8865564390104922E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   358.59587319966448     
 Born           1   5.4602598402023604E-002
 Born           2   1.9012318681347956E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.0818911866387451     
 Born           1   5.1150359729993954E-002
 Born           2   1.6777079424116630E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2703347715005791     
 Born           1   5.1150359730305316E-002
 Born           2   1.6777079423382064E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.172765959968931     
 Born           1   5.1150359730001614E-002
 Born           2   1.6777079425002044E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.0908748104681374     
 Born           1   5.4602598402014917E-002
 Born           2   1.9012318681703528E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.544155301424144     
 Born           1   5.1150359730313587E-002
 Born           2   1.6777079423616341E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.172765959960342     
 Born           1   5.1150359730300812E-002
 Born           2   1.6777079423948077E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.537501148553632     
 Born           1   5.4602598402021044E-002
 Born           2   1.9012318681452120E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.0818911866390053     
 Born           1   5.1150359729993940E-002
 Born           2   1.6777079426671365E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.172765959971899     
 Born           1   5.1150359730298064E-002
 Born           2   1.6777079424680984E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2703347714930562     
 Born           1   5.1150359730000254E-002
 Born           2   1.6777079423371680E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.0908748104684989     
 Born           1   5.4602598402018025E-002
 Born           2   1.9012318682132520E-004
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   398.03466428481244     
 Born           1   1.5031056694614513E-002
 Born           2   2.5665598972969099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   374.16486660326740     
 Born           1   5.6581723060889481E-002
 Born           2   1.9964271710461040E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2177931120932906     
 Born           1   5.2962901589160789E-002
 Born           2   1.7606554811524841E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3881437691135439     
 Born           1   5.2962901589474178E-002
 Born           2   1.7606554811325261E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.444930602118653     
 Born           1   5.2962901589169532E-002
 Born           2   1.7606554809984715E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2271375346445703     
 Born           1   5.6581723060888017E-002
 Born           2   1.9964271709356238E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.779967930424515     
 Born           1   5.2962901589475059E-002
 Born           2   1.7606554811611428E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.444930602109823     
 Born           1   5.2962901589480561E-002
 Born           2   1.7606554809982168E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.773005251604109     
 Born           1   5.6581723060899446E-002
 Born           2   1.9964271707485298E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2177931120935579     
 Born           1   5.2962901589175285E-002
 Born           2   1.7606554810781281E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.444930602121790     
 Born           1   5.2962901589515013E-002
 Born           2   1.7606554809273118E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3881437691056346     
 Born           1   5.2962901589158805E-002
 Born           2   1.7606554811007744E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2271375346449416     
 Born           1   5.6581723060886553E-002
 Born           2   1.9964271710073530E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   658.11180144649086     
 Born           1   1.5031056694614513E-002
 Born           2   2.5665598972969099E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   374.16486660326740     
 Born           1   5.6581723060889481E-002
 Born           2   1.9964271710461040E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.2177931120932906     
 Born           1   5.2962901589160789E-002
 Born           2   1.7606554811524841E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3881437691135439     
 Born           1   5.2962901589474178E-002
 Born           2   1.7606554811325261E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.444930602118653     
 Born           1   5.2962901589169532E-002
 Born           2   1.7606554809984715E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.2271375346445703     
 Born           1   5.6581723060888017E-002
 Born           2   1.9964271709356238E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.779967930424515     
 Born           1   5.2962901589475059E-002
 Born           2   1.7606554811611428E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.444930602109823     
 Born           1   5.2962901589480561E-002
 Born           2   1.7606554809982168E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.773005251604109     
 Born           1   5.6581723060899446E-002
 Born           2   1.9964271707485298E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.2177931120935579     
 Born           1   5.2962901589175285E-002
 Born           2   1.7606554810781281E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.444930602121790     
 Born           1   5.2962901589515013E-002
 Born           2   1.7606554809273118E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3881437691056346     
 Born           1   5.2962901589158805E-002
 Born           2   1.7606554811007744E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.2271375346449416     
 Born           1   5.6581723060886553E-002
 Born           2   1.9964271710073530E-004
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   406.79265214829445     
 Born           1   1.2787801486171856E-002
 Born           2   2.2290387836627629E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   382.95705726518975     
 Born           1   5.8682883517191455E-002
 Born           2   2.0988745127278191E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3585564550260596     
 Born           1   5.4885156851372997E-002
 Born           2   1.8498775521839263E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5101695103027568     
 Born           1   5.4885156851732682E-002
 Born           2   1.8498775522703999E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.726841201097290     
 Born           1   5.4885156851380970E-002
 Born           2   1.8498775522173873E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3682847998879293     
 Born           1   5.8682883517198303E-002
 Born           2   2.0988745126347531E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.024228413211281     
 Born           1   5.4885156851724327E-002
 Born           2   1.8498775523258075E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.726841201088153     
 Born           1   5.4885156851729455E-002
 Born           2   1.8498775522874912E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.016935819601969     
 Born           1   5.8682883517184994E-002
 Born           2   2.0988745126373701E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3585564550263234     
 Born           1   5.4885156851388006E-002
 Born           2   1.8498775521720150E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.726841201100605     
 Born           1   5.4885156851724723E-002
 Born           2   1.8498775522989474E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5101695102944506     
 Born           1   5.4885156851383815E-002
 Born           2   1.8498775520346301E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3682847998882997     
 Born           1   5.8682883517197297E-002
 Born           2   2.0988745126094717E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   584.53311021405750     
 Born           1   1.2787801486171856E-002
 Born           2   2.2290387836627629E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   382.95705726518975     
 Born           1   5.8682883517191455E-002
 Born           2   2.0988745127278191E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.3585564550260596     
 Born           1   5.4885156851372997E-002
 Born           2   1.8498775521839263E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5101695103027568     
 Born           1   5.4885156851732682E-002
 Born           2   1.8498775522703999E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.726841201097290     
 Born           1   5.4885156851380970E-002
 Born           2   1.8498775522173873E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.3682847998879293     
 Born           1   5.8682883517198303E-002
 Born           2   2.0988745126347531E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.024228413211281     
 Born           1   5.4885156851724327E-002
 Born           2   1.8498775523258075E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.726841201088153     
 Born           1   5.4885156851729455E-002
 Born           2   1.8498775522874912E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.016935819601969     
 Born           1   5.8682883517184994E-002
 Born           2   2.0988745126373701E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.3585564550263234     
 Born           1   5.4885156851388006E-002
 Born           2   1.8498775521720150E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.726841201100605     
 Born           1   5.4885156851724723E-002
 Born           2   1.8498775522989474E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5101695102944506     
 Born           1   5.4885156851383815E-002
 Born           2   1.8498775520346301E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.3682847998882997     
 Born           1   5.8682883517197297E-002
 Born           2   2.0988745126094717E-004
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   410.21204241547741     
 Born           1   1.0751447102185655E-002
 Born           2   1.9097845277565448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   386.94448610841539     
 Born           1   6.0788625010808284E-002
 Born           2   2.2043270218358353E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4917857236054575     
 Born           1   5.6807385378848801E-002
 Born           2   1.9416327617777381E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6256701469759340     
 Born           1   5.6807385379208757E-002
 Born           2   1.9416327618390256E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.993686947451282     
 Born           1   5.6807385378841127E-002
 Born           2   1.9416327617638075E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5019012887773249     
 Born           1   6.0788625010809283E-002
 Born           2   2.2043270218886373E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.255444617423041     
 Born           1   5.6807385379219678E-002
 Born           2   1.9416327618222427E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.993686947441914     
 Born           1   5.6807385379209895E-002
 Born           2   1.9416327618160449E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.247815809914801     
 Born           1   6.0788625010802615E-002
 Born           2   2.2043270219405408E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4917857236057310     
 Born           1   5.6807385378831989E-002
 Born           2   1.9416327617414146E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.993686947454748     
 Born           1   5.6807385379223349E-002
 Born           2   1.9416327619163431E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6256701469672166     
 Born           1   5.6807385378841571E-002
 Born           2   1.9416327618516189E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5019012887776997     
 Born           1   6.0788625010797029E-002
 Born           2   2.2043270219649890E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   529.05361686940853     
 Born           1   1.0751447102185655E-002
 Born           2   1.9097845277565448E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   386.94448610841539     
 Born           1   6.0788625010808284E-002
 Born           2   2.2043270218358353E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.4917857236054575     
 Born           1   5.6807385378848801E-002
 Born           2   1.9416327617777381E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6256701469759340     
 Born           1   5.6807385379208757E-002
 Born           2   1.9416327618390256E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.993686947451282     
 Born           1   5.6807385378841127E-002
 Born           2   1.9416327617638075E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.5019012887773249     
 Born           1   6.0788625010809283E-002
 Born           2   2.2043270218886373E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.255444617423041     
 Born           1   5.6807385379219678E-002
 Born           2   1.9416327618222427E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.993686947441914     
 Born           1   5.6807385379209895E-002
 Born           2   1.9416327618160449E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.247815809914801     
 Born           1   6.0788625010802615E-002
 Born           2   2.2043270219405408E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.4917857236057310     
 Born           1   5.6807385378831989E-002
 Born           2   1.9416327617414146E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.993686947454748     
 Born           1   5.6807385379223349E-002
 Born           2   1.9416327619163431E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6256701469672166     
 Born           1   5.6807385378841571E-002
 Born           2   1.9416327618516189E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.5019012887776997     
 Born           1   6.0788625010797029E-002
 Born           2   2.2043270219649890E-004
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   410.41645242674838     
 Born           1   9.0296779138502297E-003
 Born           2   1.6286717110844616E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   387.71064813965438     
 Born           1   6.2720987043261761E-002
 Born           2   2.3059821191927839E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5997470212563139     
 Born           1   5.8563874267361524E-002
 Born           2   2.0299430219563458E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7192770996711975     
 Born           1   5.8563874267753363E-002
 Born           2   2.0299430219523136E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.209969685830503     
 Born           1   5.8563874267363418E-002
 Born           2   2.0299430220093077E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6102227425943241     
 Born           1   6.2720987043281357E-002
 Born           2   2.3059821191743715E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.442865885425629     
 Born           1   5.8563874267747881E-002
 Born           2   2.0299430219922237E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.209969685820948     
 Born           1   5.8563874267748645E-002
 Born           2   2.0299430219695972E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.434918164612391     
 Born           1   6.2720987043273085E-002
 Born           2   2.3059821192092454E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5997470212565927     
 Born           1   5.8563874267357693E-002
 Born           2   2.0299430220825580E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.209969685834132     
 Born           1   5.8563874267746188E-002
 Born           2   2.0299430220461424E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7192770996621132     
 Born           1   5.8563874267350720E-002
 Born           2   2.0299430220082642E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6102227425947140     
 Born           1   6.2720987043258805E-002
 Born           2   2.3059821192287231E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   489.39214226249919     
 Born           1   9.0296779138502297E-003
 Born           2   1.6286717110844616E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   387.71064813965438     
 Born           1   6.2720987043261761E-002
 Born           2   2.3059821191927839E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.5997470212563139     
 Born           1   5.8563874267361524E-002
 Born           2   2.0299430219563458E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7192770996711975     
 Born           1   5.8563874267753363E-002
 Born           2   2.0299430219523136E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.209969685830503     
 Born           1   5.8563874267363418E-002
 Born           2   2.0299430220093077E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.6102227425943241     
 Born           1   6.2720987043281357E-002
 Born           2   2.3059821191743715E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.442865885425629     
 Born           1   5.8563874267747881E-002
 Born           2   2.0299430219922237E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.209969685820948     
 Born           1   5.8563874267748645E-002
 Born           2   2.0299430219695972E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.434918164612391     
 Born           1   6.2720987043273085E-002
 Born           2   2.3059821192092454E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.5997470212565927     
 Born           1   5.8563874267357693E-002
 Born           2   2.0299430220825580E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.209969685834132     
 Born           1   5.8563874267746188E-002
 Born           2   2.0299430220461424E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7192770996621132     
 Born           1   5.8563874267350720E-002
 Born           2   2.0299430220082642E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.6102227425947140     
 Born           1   6.2720987043258805E-002
 Born           2   2.3059821192287231E-004
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   408.45819041340354     
 Born           1   7.6439021680444310E-003
 Born           2   1.3919877659560623E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   385.90379265703240     
 Born           1   6.4255234547490131E-002
 Born           2   2.3948164129010264E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6613000089009526     
 Born           1   5.9946012403438054E-002
 Born           2   2.1068948340500010E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7726690341476266     
 Born           1   5.9946012403858710E-002
 Born           2   2.1068948340578140E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.333369980414686     
 Born           1   5.9946012403433571E-002
 Born           2   2.1068948340996756E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6720700644050082     
 Born           1   6.4255234547487286E-002
 Born           2   2.3948164128692143E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.549831667470867     
 Born           1   5.9946012403857170E-002
 Born           2   2.1068948341033876E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.333369980405026     
 Born           1   5.9946012403850731E-002
 Born           2   2.1068948340165005E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.541613034929394     
 Born           1   6.4255234547494586E-002
 Born           2   2.3948164128572374E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6613000089012377     
 Born           1   5.9946012403425279E-002
 Born           2   2.1068948341024390E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.333369980418448     
 Born           1   5.9946012403849759E-002
 Born           2   2.1068948340235234E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7726690341382616     
 Born           1   5.9946012403431941E-002
 Born           2   2.1068948339465922E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6720700644053981     
 Born           1   6.4255234547492421E-002
 Born           2   2.3948164128611342E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   462.52817243717215     
 Born           1   7.6439021680444310E-003
 Born           2   1.3919877659560623E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   385.90379265703240     
 Born           1   6.4255234547490131E-002
 Born           2   2.3948164129010264E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.6613000089009526     
 Born           1   5.9946012403438054E-002
 Born           2   2.1068948340500010E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7726690341476266     
 Born           1   5.9946012403858710E-002
 Born           2   2.1068948340578140E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.333369980414686     
 Born           1   5.9946012403433571E-002
 Born           2   2.1068948340996756E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.6720700644050082     
 Born           1   6.4255234547487286E-002
 Born           2   2.3948164128692143E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.549831667470867     
 Born           1   5.9946012403857170E-002
 Born           2   2.1068948341033876E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.333369980405026     
 Born           1   5.9946012403850731E-002
 Born           2   2.1068948340165005E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.541613034929394     
 Born           1   6.4255234547494586E-002
 Born           2   2.3948164128572374E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.6613000089012377     
 Born           1   5.9946012403425279E-002
 Born           2   2.1068948341024390E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.333369980418448     
 Born           1   5.9946012403849759E-002
 Born           2   2.1068948340235234E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7726690341382616     
 Born           1   5.9946012403431941E-002
 Born           2   2.1068948339465922E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.6720700644053981     
 Born           1   6.4255234547492421E-002
 Born           2   2.3948164128611342E-004
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   404.39650675763642     
 Born           1   6.5679913792682258E-003
 Born           2   1.1981466549266103E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   381.47774009026102     
 Born           1   6.5167653823940561E-002
 Born           2   2.4612731892594025E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6570849467620272     
 Born           1   6.0747009369819978E-002
 Born           2   2.1641272632773911E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7690668302733261     
 Born           1   6.0747009370237887E-002
 Born           2   2.1641272632282814E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.325129184853429     
 Born           1   6.0747009369817320E-002
 Born           2   2.1641272632369103E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6680443471276973     
 Born           1   6.5167653823947777E-002
 Born           2   2.4612731891624417E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.542764823336356     
 Born           1   6.0747009370241134E-002
 Born           2   2.1641272632460780E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.325129184843806     
 Born           1   6.0747009370235458E-002
 Born           2   2.1641272631772390E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.534355069387061     
 Born           1   6.5167653823939867E-002
 Born           2   2.4612731893880382E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6570849467623034     
 Born           1   6.0747009369814191E-002
 Born           2   2.1641272633964869E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.325129184857280     
 Born           1   6.0747009370236207E-002
 Born           2   2.1641272633613721E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7690668302637782     
 Born           1   6.0747009369818250E-002
 Born           2   2.1641272634231035E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6680443471280944     
 Born           1   6.5167653823943919E-002
 Born           2   2.4612731893018783E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   444.65828950279280     
 Born           1   6.5679913792682258E-003
 Born           2   1.1981466549266103E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   381.47774009026102     
 Born           1   6.5167653823940561E-002
 Born           2   2.4612731892594025E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.6570849467620272     
 Born           1   6.0747009369819978E-002
 Born           2   2.1641272632773911E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7690668302733261     
 Born           1   6.0747009370237887E-002
 Born           2   2.1641272632282814E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.325129184853429     
 Born           1   6.0747009369817320E-002
 Born           2   2.1641272632369103E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.6680443471276973     
 Born           1   6.5167653823947777E-002
 Born           2   2.4612731891624417E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.542764823336356     
 Born           1   6.0747009370241134E-002
 Born           2   2.1641272632460780E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.325129184843806     
 Born           1   6.0747009370235458E-002
 Born           2   2.1641272631772390E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.534355069387061     
 Born           1   6.5167653823939867E-002
 Born           2   2.4612731893880382E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.6570849467623034     
 Born           1   6.0747009369814191E-002
 Born           2   2.1641272633964869E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.325129184857280     
 Born           1   6.0747009370236207E-002
 Born           2   2.1641272633613721E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7690668302637782     
 Born           1   6.0747009369818250E-002
 Born           2   2.1641272634231035E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.6680443471280944     
 Born           1   6.5167653823943919E-002
 Born           2   2.4612731893018783E-004
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   397.79630560310920     
 Born           1   5.7565783678977757E-003
 Born           2   1.0422279694994509E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   374.27543983296812     
 Born           1   6.5311734369361094E-002
 Born           2   2.4982218879331211E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5769926939771013     
 Born           1   6.0832764539726268E-002
 Born           2   2.2036668991149292E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6997073031822856     
 Born           1   6.0832764540152594E-002
 Born           2   2.2036668994687394E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.165002455444279     
 Born           1   6.0832764539727149E-002
 Born           2   2.2036668991249651E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5880098871290107     
 Born           1   6.5311734369356320E-002
 Born           2   2.4982218880286556E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.404124918233453     
 Born           1   6.0832764540149561E-002
 Born           2   2.2036668994875110E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.165002455434829     
 Born           1   6.0832764540151865E-002
 Born           2   2.2036668994588915E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.395626543924319     
 Born           1   6.5311734369354696E-002
 Born           2   2.4982218880429394E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5769926939773731     
 Born           1   6.0832764539702870E-002
 Born           2   2.2036668991144931E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.165002455448183     
 Born           1   6.0832764540173237E-002
 Born           2   2.2036668994987165E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6997073031726995     
 Born           1   6.0832764539711585E-002
 Born           2   2.2036668991060526E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5880098871293908     
 Born           1   6.5311734369364521E-002
 Born           2   2.4982218879529219E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   432.67047066751473     
 Born           1   5.7565783678977757E-003
 Born           2   1.0422279694994509E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   374.27543983296812     
 Born           1   6.5311734369361094E-002
 Born           2   2.4982218879331211E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.5769926939771013     
 Born           1   6.0832764539726268E-002
 Born           2   2.2036668991149292E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6997073031822856     
 Born           1   6.0832764540152594E-002
 Born           2   2.2036668994687394E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.165002455444279     
 Born           1   6.0832764539727149E-002
 Born           2   2.2036668991249651E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.5880098871290107     
 Born           1   6.5311734369356320E-002
 Born           2   2.4982218880286556E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.404124918233453     
 Born           1   6.0832764540149561E-002
 Born           2   2.2036668994875110E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.165002455434829     
 Born           1   6.0832764540151865E-002
 Born           2   2.2036668994588915E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.395626543924319     
 Born           1   6.5311734369354696E-002
 Born           2   2.4982218880429394E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.5769926939773731     
 Born           1   6.0832764539702870E-002
 Born           2   2.2036668991144931E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.165002455448183     
 Born           1   6.0832764540173237E-002
 Born           2   2.2036668994987165E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6997073031726995     
 Born           1   6.0832764539711585E-002
 Born           2   2.2036668991060526E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.5880098871293908     
 Born           1   6.5311734369364521E-002
 Born           2   2.4982218879529219E-004
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   388.34017482215461     
 Born           1   5.1602541026083736E-003
 Born           2   9.1853116140529709E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   364.54533729691428     
 Born           1   6.4686135411562498E-002
 Born           2   2.5038629710121154E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4260444821366445     
 Born           1   6.0204693679934855E-002
 Born           2   2.2157978550489256E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5689392193889553     
 Born           1   6.0204693680390831E-002
 Born           2   2.2157978555067913E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.863030197666525     
 Born           1   6.0204693679929110E-002
 Born           2   2.2157978550253925E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4369858573780654     
 Born           1   6.4686135411554740E-002
 Born           2   2.5038629711218036E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.142605939789547     
 Born           1   6.0204693680393127E-002
 Born           2   2.2157978554788470E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.863030197657345     
 Born           1   6.0204693680396215E-002
 Born           2   2.2157978555110901E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.134125428629668     
 Born           1   6.4686135411569104E-002
 Born           2   2.5038629711237009E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4260444821369083     
 Born           1   6.0204693679940149E-002
 Born           2   2.2157978551452844E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.863030197670412     
 Born           1   6.0204693680391684E-002
 Born           2   2.2157978555967120E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5689392193794625     
 Born           1   6.0204693679937867E-002
 Born           2   2.2157978551362906E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4369858573784366     
 Born           1   6.4686135411561360E-002
 Born           2   2.5038629711333568E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   424.42258105028225     
 Born           1   5.1602541026083736E-003
 Born           2   9.1853116140529709E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   364.54533729691428     
 Born           1   6.4686135411562498E-002
 Born           2   2.5038629710121154E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.4260444821366445     
 Born           1   6.0204693679934855E-002
 Born           2   2.2157978550489256E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5689392193889553     
 Born           1   6.0204693680390831E-002
 Born           2   2.2157978555067913E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.863030197666525     
 Born           1   6.0204693679929110E-002
 Born           2   2.2157978550253925E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.4369858573780654     
 Born           1   6.4686135411554740E-002
 Born           2   2.5038629711218036E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.142605939789547     
 Born           1   6.0204693680393127E-002
 Born           2   2.2157978554788470E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.863030197657345     
 Born           1   6.0204693680396215E-002
 Born           2   2.2157978555110901E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.134125428629668     
 Born           1   6.4686135411569104E-002
 Born           2   2.5038629711237009E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.4260444821369083     
 Born           1   6.0204693679940149E-002
 Born           2   2.2157978551452844E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.863030197670412     
 Born           1   6.0204693680391684E-002
 Born           2   2.2157978555967120E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5689392193794625     
 Born           1   6.0204693679937867E-002
 Born           2   2.2157978551362906E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.4369858573784366     
 Born           1   6.4686135411561360E-002
 Born           2   2.5038629711333568E-004
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   376.28543161779891     
 Born           1   4.7325885749034732E-003
 Born           2   8.2172849130480470E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   353.11501501327086     
 Born           1   6.3447699237960203E-002
 Born           2   2.4826739678951584E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2243593910553860     
 Born           1   5.9011167623030825E-002
 Born           2   2.2034496213846566E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3941958299880799     
 Born           1   5.9011167623473325E-002
 Born           2   2.2034496218498832E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.459475728407787     
 Born           1   5.9011167623027758E-002
 Born           2   2.2034496213901056E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2351164941143162     
 Born           1   6.3447699237958149E-002
 Born           2   2.4826739678375520E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.793083145224648     
 Born           1   5.9011167623476427E-002
 Born           2   2.2034496218779621E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.459475728398985     
 Born           1   5.9011167623470084E-002
 Born           2   2.2034496218991794E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.784709521557145     
 Born           1   6.3447699237962618E-002
 Born           2   2.4826739678169424E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2243593910556285     
 Born           1   5.9011167623032018E-002
 Born           2   2.2034496213864396E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.459475728411642     
 Born           1   5.9011167623477981E-002
 Born           2   2.2034496219430636E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3941958299787887     
 Born           1   5.9011167623029111E-002
 Born           2   2.2034496213563636E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2351164941146768     
 Born           1   6.3447699237971014E-002
 Born           2   2.4826739678529829E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   418.56002879328213     
 Born           1   4.7325885749034732E-003
 Born           2   8.2172849130480470E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   353.11501501327086     
 Born           1   6.3447699237960203E-002
 Born           2   2.4826739678951584E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.2243593910553860     
 Born           1   5.9011167623030825E-002
 Born           2   2.2034496213846566E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3941958299880799     
 Born           1   5.9011167623473325E-002
 Born           2   2.2034496218498832E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.459475728407787     
 Born           1   5.9011167623027758E-002
 Born           2   2.2034496213901056E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.2351164941143162     
 Born           1   6.3447699237958149E-002
 Born           2   2.4826739678375520E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.793083145224648     
 Born           1   5.9011167623476427E-002
 Born           2   2.2034496218779621E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.459475728398985     
 Born           1   5.9011167623470084E-002
 Born           2   2.2034496218991794E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.784709521557145     
 Born           1   6.3447699237962618E-002
 Born           2   2.4826739678169424E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.2243593910556285     
 Born           1   5.9011167623032018E-002
 Born           2   2.2034496213864396E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.459475728411642     
 Born           1   5.9011167623477981E-002
 Born           2   2.2034496219430636E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3941958299787887     
 Born           1   5.9011167623029111E-002
 Born           2   2.2034496213563636E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.2351164941146768     
 Born           1   6.3447699237971014E-002
 Born           2   2.4826739678529829E-004
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   362.55396242533999     
 Born           1   4.4332427998666551E-003
 Born           2   7.4727175504669320E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   341.19743932001455     
 Born           1   6.1858309441108476E-002
 Born           2   2.4437144356172284E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0008456143423450     
 Born           1   5.7497514723707704E-002
 Born           2   2.1743806593539571E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2005281367713811     
 Born           1   5.7497514724160821E-002
 Born           2   2.1743806597537490E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.012199140423123     
 Born           1   5.7497514723707448E-002
 Born           2   2.1743806593387007E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0113536958797642     
 Born           1   6.1858309441115235E-002
 Born           2   2.4437144355604460E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.405676213407514     
 Born           1   5.7497514724155124E-002
 Born           2   2.1743806597990120E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.012199140414692     
 Born           1   5.7497514724159891E-002
 Born           2   2.1743806597854923E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.397465864314936     
 Born           1   6.1858309441113049E-002
 Born           2   2.4437144355514748E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0008456143425759     
 Born           1   5.7497514723713977E-002
 Born           2   2.1743806593551104E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.012199140426896     
 Born           1   5.7497514724160211E-002
 Born           2   2.1743806597760427E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2005281367623164     
 Born           1   5.7497514723708544E-002
 Born           2   2.1743806593272136E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0113536958801062     
 Born           1   6.1858309441119322E-002
 Born           2   2.4437144354957615E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   414.27601063190934     
 Born           1   4.4332427998666551E-003
 Born           2   7.4727175504669320E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   341.19743932001455     
 Born           1   6.1858309441108476E-002
 Born           2   2.4437144356172284E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.0008456143423450     
 Born           1   5.7497514723707704E-002
 Born           2   2.1743806593539571E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2005281367713811     
 Born           1   5.7497514724160821E-002
 Born           2   2.1743806597537490E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.012199140423123     
 Born           1   5.7497514723707448E-002
 Born           2   2.1743806593387007E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.0113536958797642     
 Born           1   6.1858309441115235E-002
 Born           2   2.4437144355604460E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.405676213407514     
 Born           1   5.7497514724155124E-002
 Born           2   2.1743806597990120E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.012199140414692     
 Born           1   5.7497514724159891E-002
 Born           2   2.1743806597854923E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.397465864314936     
 Born           1   6.1858309441113049E-002
 Born           2   2.4437144355514748E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.0008456143425759     
 Born           1   5.7497514723713977E-002
 Born           2   2.1743806593551104E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.012199140426896     
 Born           1   5.7497514724160211E-002
 Born           2   2.1743806597760427E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2005281367623164     
 Born           1   5.7497514723708544E-002
 Born           2   2.1743806593272136E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.0113536958801062     
 Born           1   6.1858309441119322E-002
 Born           2   2.4437144354957615E-004
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   348.46230002817651     
 Born           1   4.2292687997464301E-003
 Born           2   6.9146783172811057E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   330.04436288225480     
 Born           1   6.0202995644497541E-002
 Born           2   2.3975553738059445E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7848436024779266     
 Born           1   5.5929664486570524E-002
 Born           2   2.1378327132927114E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0133627658651401     
 Born           1   5.5929664487013669E-002
 Born           2   2.1378327137973994E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.579929715257807     
 Born           1   5.5929664486575471E-002
 Born           2   2.1378327132805673E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7950862933791720     
 Born           1   6.0202995644487070E-002
 Born           2   2.3975553738399329E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.031258993172504     
 Born           1   5.5929664487015023E-002
 Born           2   2.1378327138127620E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.579929715249747     
 Born           1   5.5929664487018686E-002
 Born           2   2.1378327137949128E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.023231168461392     
 Born           1   6.0202995644490893E-002
 Born           2   2.3975553738460659E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7848436024781682     
 Born           1   5.5929664486573279E-002
 Born           2   2.1378327132948522E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.579929715261494     
 Born           1   5.5929664487018055E-002
 Born           2   2.1378327137341058E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0133627658563462     
 Born           1   5.5929664486572030E-002
 Born           2   2.1378327133175819E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7950862933794935     
 Born           1   6.0202995644497617E-002
 Born           2   2.3975553737741996E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   411.11391281096974     
 Born           1   4.2292687997464301E-003
 Born           2   6.9146783172811057E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   330.04436288225480     
 Born           1   6.0202995644497541E-002
 Born           2   2.3975553738059445E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7848436024779266     
 Born           1   5.5929664486570524E-002
 Born           2   2.1378327132927114E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0133627658651401     
 Born           1   5.5929664487013669E-002
 Born           2   2.1378327137973994E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.579929715257807     
 Born           1   5.5929664486575471E-002
 Born           2   2.1378327132805673E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7950862933791720     
 Born           1   6.0202995644487070E-002
 Born           2   2.3975553738399329E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.031258993172504     
 Born           1   5.5929664487015023E-002
 Born           2   2.1378327138127620E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.579929715249747     
 Born           1   5.5929664487018686E-002
 Born           2   2.1378327137949128E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.023231168461392     
 Born           1   6.0202995644490893E-002
 Born           2   2.3975553738460659E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7848436024781682     
 Born           1   5.5929664486573279E-002
 Born           2   2.1378327132948522E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.579929715261494     
 Born           1   5.5929664487018055E-002
 Born           2   2.1378327137341058E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0133627658563462     
 Born           1   5.5929664486572030E-002
 Born           2   2.1378327133175819E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7950862933794935     
 Born           1   6.0202995644497617E-002
 Born           2   2.3975553737741996E-004
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   335.32766090410882     
 Born           1   4.0953482671079282E-003
 Born           2   6.5143587874136303E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   320.68394943293544     
 Born           1   5.8726211762971173E-002
 Born           2   2.3536735742746314E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6002736306535121     
 Born           1   5.4535063350431942E-002
 Born           2   2.1021923881044282E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8534298493561794     
 Born           1   5.4535063350868294E-002
 Born           2   2.1021923884980662E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.210550007777289     
 Born           1   5.4535063350429756E-002
 Born           2   2.1021923881499403E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6102765660984355     
 Born           1   5.8726211762968543E-002
 Born           2   2.3536735742718206E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7113102225893559     
 Born           1   5.4535063350869412E-002
 Born           2   2.1021923884374357E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.210550007769516     
 Born           1   5.4535063350869960E-002
 Born           2   2.1021923884911479E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7034513413262165     
 Born           1   5.8726211762971270E-002
 Born           2   2.3536735742620395E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6002736306537271     
 Born           1   5.4535063350429437E-002
 Born           2   2.1021923880663307E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.210550007780878     
 Born           1   5.4535063350866914E-002
 Born           2   2.1021923884626353E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8534298493475854     
 Born           1   5.4535063350434045E-002
 Born           2   2.1021923880994384E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6102765660987517     
 Born           1   5.8726211762975822E-002
 Born           2   2.3536735742032047E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   408.82861076603933     
 Born           1   4.0953482671079282E-003
 Born           2   6.5143587874136303E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   320.68394943293544     
 Born           1   5.8726211762971173E-002
 Born           2   2.3536735742746314E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6002736306535121     
 Born           1   5.4535063350431942E-002
 Born           2   2.1021923881044282E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.8534298493561794     
 Born           1   5.4535063350868294E-002
 Born           2   2.1021923884980662E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.210550007777289     
 Born           1   5.4535063350429756E-002
 Born           2   2.1021923881499403E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6102765660984355     
 Born           1   5.8726211762968543E-002
 Born           2   2.3536735742718206E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.7113102225893559     
 Born           1   5.4535063350869412E-002
 Born           2   2.1021923884374357E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.210550007769516     
 Born           1   5.4535063350869960E-002
 Born           2   2.1021923884911479E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.7034513413262165     
 Born           1   5.8726211762971270E-002
 Born           2   2.3536735742620395E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6002736306537271     
 Born           1   5.4535063350429437E-002
 Born           2   2.1021923880663307E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.210550007780878     
 Born           1   5.4535063350866914E-002
 Born           2   2.1021923884626353E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.8534298493475854     
 Born           1   5.4535063350434045E-002
 Born           2   2.1021923880994384E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6102765660987517     
 Born           1   5.8726211762975822E-002
 Born           2   2.3536735742032047E-004
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   324.19106230613681     
 Born           1   4.0133243921867930E-003
 Born           2   6.2504030910521897E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   313.82772221460226     
 Born           1   5.7604924104199505E-002
 Born           2   2.3191777162010833E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4636897126911013     
 Born           1   5.3477985331014201E-002
 Born           2   2.0738091530822823E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7350760990721819     
 Born           1   5.3477985331450359E-002
 Born           2   2.0738091535526165E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.937198790002762     
 Born           1   5.3477985331009267E-002
 Born           2   2.0738091530259122E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4735092721383225     
 Born           1   5.7604924104200775E-002
 Born           2   2.3191777161501320E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4745372183641088     
 Born           1   5.3477985331454307E-002
 Born           2   2.0738091535622480E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.937198789995193     
 Born           1   5.3477985331458387E-002
 Born           2   2.0738091535843365E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4668093083213218     
 Born           1   5.7604924104201538E-002
 Born           2   2.3191777161410662E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4636897126913118     
 Born           1   5.3477985331017948E-002
 Born           2   2.0738091530906342E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.937198790006297     
 Born           1   5.3477985331451969E-002
 Born           2   2.0738091536104516E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7350760990637379     
 Born           1   5.3477985331018475E-002
 Born           2   2.0738091529716920E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4735092721386325     
 Born           1   5.7604924104198534E-002
 Born           2   2.3191777161757460E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   407.29611436004222     
 Born           1   4.0133243921867930E-003
 Born           2   6.2504030910521897E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   313.82772221460226     
 Born           1   5.7604924104199505E-002
 Born           2   2.3191777162010833E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4636897126911013     
 Born           1   5.3477985331014201E-002
 Born           2   2.0738091530822823E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7350760990721819     
 Born           1   5.3477985331450359E-002
 Born           2   2.0738091535526165E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.937198790002762     
 Born           1   5.3477985331009267E-002
 Born           2   2.0738091530259122E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4735092721383225     
 Born           1   5.7604924104200775E-002
 Born           2   2.3191777161501320E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.4745372183641088     
 Born           1   5.3477985331454307E-002
 Born           2   2.0738091535622480E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.937198789995193     
 Born           1   5.3477985331458387E-002
 Born           2   2.0738091535843365E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.4668093083213218     
 Born           1   5.7604924104201538E-002
 Born           2   2.3191777161410662E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4636897126913118     
 Born           1   5.3477985331017948E-002
 Born           2   2.0738091530906342E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.937198790006297     
 Born           1   5.3477985331451969E-002
 Born           2   2.0738091536104516E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7350760990637379     
 Born           1   5.3477985331018475E-002
 Born           2   2.0738091529716920E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4735092721386325     
 Born           1   5.7604924104198534E-002
 Born           2   2.3191777161757460E-004
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   315.73176935512242     
 Born           1   3.9713775807952122E-003
 Born           2   6.1083063849538301E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   309.89780843981140     
 Born           1   5.6949315764662597E-002
 Born           2   2.2986321302998907E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3849688736384893     
 Born           1   5.2860498273549300E-002
 Born           2   2.0567913345170672E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6668618024092501     
 Born           1   5.2860498273993382E-002
 Born           2   2.0567913349520166E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.779649453995725     
 Born           1   5.2860498273551916E-002
 Born           2   2.0567913345097706E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3946807784558262     
 Born           1   5.6949315764659482E-002
 Born           2   2.2986321302895224E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3380695126836937     
 Born           1   5.2860498273991294E-002
 Born           2   2.0567913349379445E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.779649453988259     
 Born           1   5.2860498273992175E-002
 Born           2   2.0567913349318778E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3304190522940331     
 Born           1   5.6949315764656457E-002
 Born           2   2.2986321302946176E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3849688736387114     
 Born           1   5.2860498273547940E-002
 Born           2   2.0567913345281510E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.779649453999236     
 Born           1   5.2860498273990184E-002
 Born           2   2.0567913349638995E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6668618024009234     
 Born           1   5.2860498273548460E-002
 Born           2   2.0567913345507716E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3946807784561202     
 Born           1   5.6949315764661987E-002
 Born           2   2.2986321303714534E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   406.45796917882984     
 Born           1   3.9713775807952122E-003
 Born           2   6.1083063849538301E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   309.89780843981140     
 Born           1   5.6949315764662597E-002
 Born           2   2.2986321302998907E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.3849688736384893     
 Born           1   5.2860498273549300E-002
 Born           2   2.0567913345170672E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.6668618024092501     
 Born           1   5.2860498273993382E-002
 Born           2   2.0567913349520166E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.779649453995725     
 Born           1   5.2860498273551916E-002
 Born           2   2.0567913345097706E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.3946807784558262     
 Born           1   5.6949315764659482E-002
 Born           2   2.2986321302895224E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.3380695126836937     
 Born           1   5.2860498273991294E-002
 Born           2   2.0567913349379445E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.779649453988259     
 Born           1   5.2860498273992175E-002
 Born           2   2.0567913349318778E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.3304190522940331     
 Born           1   5.6949315764656457E-002
 Born           2   2.2986321302946176E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.3849688736387114     
 Born           1   5.2860498273547940E-002
 Born           2   2.0567913345281510E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.779649453999236     
 Born           1   5.2860498273990184E-002
 Born           2   2.0567913349638995E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.6668618024009234     
 Born           1   5.2860498273548460E-002
 Born           2   2.0567913345507716E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.3946807784561202     
 Born           1   5.6949315764661987E-002
 Born           2   2.2986321303714534E-004
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   316.47384160307593     
 Born           1   3.8374222116917362E-003
 Born           2   5.6098291517619218E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   294.70233817150029     
 Born           1   5.4339755752736509E-002
 Born           2   2.2146839900458691E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0782248794608398     
 Born           1   5.0406012634038606E-002
 Born           2   1.9866188058793055E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4010546480914696     
 Born           1   5.0406012634450069E-002
 Born           2   1.9866188062788533E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.165730349705001     
 Born           1   5.0406012634036657E-002
 Born           2   1.9866188058875411E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0875056806124350     
 Born           1   5.4339755752738528E-002
 Born           2   2.2146839900530346E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8062947835117473     
 Born           1   5.0406012634450506E-002
 Born           2   1.9866188062796255E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.165730349698061     
 Born           1   5.0406012634455953E-002
 Born           2   1.9866188062796645E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7989577219382653     
 Born           1   5.4339755752742191E-002
 Born           2   2.2146839900341841E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0782248794610414     
 Born           1   5.0406012634036587E-002
 Born           2   1.9866188058435968E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.165730349708369     
 Born           1   5.0406012634462698E-002
 Born           2   1.9866188062710668E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4010546480835302     
 Born           1   5.0406012634035366E-002
 Born           2   1.9866188058412760E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0875056806127210     
 Born           1   5.4339755752740200E-002
 Born           2   2.2146839900309164E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   403.40903508851875     
 Born           1   3.8374222116917362E-003
 Born           2   5.6098291517619218E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   294.70233817150029     
 Born           1   5.4339755752736509E-002
 Born           2   2.2146839900458691E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.0782248794608398     
 Born           1   5.0406012634038606E-002
 Born           2   1.9866188058793055E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.4010546480914696     
 Born           1   5.0406012634450069E-002
 Born           2   1.9866188062788533E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.165730349705001     
 Born           1   5.0406012634036657E-002
 Born           2   1.9866188058875411E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.0875056806124350     
 Born           1   5.4339755752738528E-002
 Born           2   2.2146839900530346E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.8062947835117473     
 Born           1   5.0406012634450506E-002
 Born           2   1.9866188062796255E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.165730349698061     
 Born           1   5.0406012634455953E-002
 Born           2   1.9866188062796645E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.7989577219382653     
 Born           1   5.4339755752742191E-002
 Born           2   2.2146839900341841E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.0782248794610414     
 Born           1   5.0406012634036587E-002
 Born           2   1.9866188058435968E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.165730349708369     
 Born           1   5.0406012634462698E-002
 Born           2   1.9866188062710668E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.4010546480835302     
 Born           1   5.0406012634035366E-002
 Born           2   1.9866188058412760E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.0875056806127210     
 Born           1   5.4339755752740200E-002
 Born           2   2.2146839900309164E-004
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   311.49265250818962     
 Born           1   3.6061415822777943E-003
 Born           2   4.3393558154620529E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   244.50943736396374     
 Born           1   4.5115063574221764E-002
 Born           2   1.9002823307305501E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0483825028634319     
 Born           1   4.1756747269561474E-002
 Born           2   1.7187591026903481E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5086250317913308     
 Born           1   4.1756747269922567E-002
 Born           2   1.7187591030341933E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1044978468561570     
 Born           1   4.1756747269564007E-002
 Born           2   1.7187591026959802E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0561155950971663     
 Born           1   4.5115063574219190E-002
 Born           2   1.9002823306981054E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0208277702633621     
 Born           1   4.1756747269922068E-002
 Born           2   1.7187591030277260E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1044978468505988     
 Born           1   4.1756747269924011E-002
 Born           2   1.7187591030196322E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0146431915192000     
 Born           1   4.5115063574217802E-002
 Born           2   1.9002823307353158E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0483825028635909     
 Born           1   4.1756747269561342E-002
 Born           2   1.7187591026828638E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1044978468590134     
 Born           1   4.1756747269927709E-002
 Born           2   1.7187591030153507E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5086250317846641     
 Born           1   4.1756747269565700E-002
 Born           2   1.7187591026884721E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0561155950973902     
 Born           1   4.5115063574219051E-002
 Born           2   1.9002823307175899E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   394.02334154316145     
 Born           1   3.6061415822777943E-003
 Born           2   4.3393558154620529E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   244.50943736396374     
 Born           1   4.5115063574221764E-002
 Born           2   1.9002823307305501E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.0483825028634319     
 Born           1   4.1756747269561474E-002
 Born           2   1.7187591026903481E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.5086250317913308     
 Born           1   4.1756747269922567E-002
 Born           2   1.7187591030341933E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.1044978468561570     
 Born           1   4.1756747269564007E-002
 Born           2   1.7187591026959802E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.0561155950971663     
 Born           1   4.5115063574219190E-002
 Born           2   1.9002823306981054E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.0208277702633621     
 Born           1   4.1756747269922068E-002
 Born           2   1.7187591030277260E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.1044978468505988     
 Born           1   4.1756747269924011E-002
 Born           2   1.7187591030196322E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.0146431915192000     
 Born           1   4.5115063574217802E-002
 Born           2   1.9002823307353158E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.0483825028635909     
 Born           1   4.1756747269561342E-002
 Born           2   1.7187591026828638E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.1044978468590134     
 Born           1   4.1756747269927709E-002
 Born           2   1.7187591030153507E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.5086250317846641     
 Born           1   4.1756747269565700E-002
 Born           2   1.7187591026884721E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.0561155950973902     
 Born           1   4.5115063574219051E-002
 Born           2   1.9002823307175899E-004
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   254.24448763054309     
 Born           1   3.5695431327108563E-003
 Born           2   3.5239746989083602E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   200.04878593304974     
 Born           1   3.6398553212217084E-002
 Born           2   1.5878525493589622E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1251045203539256     
 Born           1   3.3607960062434571E-002
 Born           2   1.4484582543156387E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7085142320013644     
 Born           1   3.3607960062752157E-002
 Born           2   1.4484582547339821E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2564509942118471     
 Born           1   3.3607960062432510E-002
 Born           2   1.4484582543594136E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1313467716762662     
 Born           1   3.6398553212210784E-002
 Born           2   1.5878525493543560E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4199892045691129     
 Born           1   3.3607960062749222E-002
 Born           2   1.4484582547609145E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2564509942075217     
 Born           1   3.3607960062750256E-002
 Born           2   1.4484582547373085E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4149412203494931     
 Born           1   3.6398553212212630E-002
 Born           2   1.5878525493516523E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1251045203540362     
 Born           1   3.3607960062440198E-002
 Born           2   1.4484582543557522E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2564509942141857     
 Born           1   3.3607960062750353E-002
 Born           2   1.4484582547363701E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7085142319959110     
 Born           1   3.3607960062441003E-002
 Born           2   1.4484582543492432E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1313467716764358     
 Born           1   3.6398553212207252E-002
 Born           2   1.5878525493844535E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   384.71487548662878     
 Born           1   3.5695431327108563E-003
 Born           2   3.5239746989083602E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   200.04878593304974     
 Born           1   3.6398553212217084E-002
 Born           2   1.5878525493589622E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1251045203539256     
 Born           1   3.3607960062434571E-002
 Born           2   1.4484582543156387E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7085142320013644     
 Born           1   3.3607960062752157E-002
 Born           2   1.4484582547339821E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2564509942118471     
 Born           1   3.3607960062432510E-002
 Born           2   1.4484582543594136E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1313467716762662     
 Born           1   3.6398553212210784E-002
 Born           2   1.5878525493543560E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4199892045691129     
 Born           1   3.3607960062749222E-002
 Born           2   1.4484582547609145E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2564509942075217     
 Born           1   3.3607960062750256E-002
 Born           2   1.4484582547373085E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4149412203494931     
 Born           1   3.6398553212212630E-002
 Born           2   1.5878525493516523E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1251045203540362     
 Born           1   3.3607960062440198E-002
 Born           2   1.4484582543557522E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2564509942141857     
 Born           1   3.3607960062750353E-002
 Born           2   1.4484582547363701E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7085142319959110     
 Born           1   3.3607960062441003E-002
 Born           2   1.4484582543492432E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1313467716764358     
 Born           1   3.6398553212207252E-002
 Born           2   1.5878525493844535E-004
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   198.38551451400812     
 Born           1   3.4508024659583225E-003
 Born           2   3.1889656225780563E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   202.40783432076486     
 Born           1   3.5786932230347172E-002
 Born           2   1.5804707979499185E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0037608954862010     
 Born           1   3.3010415395781839E-002
 Born           2   1.4452553882803948E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6033911375684227     
 Born           1   3.3010415396102451E-002
 Born           2   1.4452553885887525E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0137001073468550     
 Born           1   3.3010415395773256E-002
 Born           2   1.4452553882843015E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0099395042746062     
 Born           1   3.5786932230348449E-002
 Born           2   1.5804707978823746E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2097601074887443     
 Born           1   3.3010415396104997E-002
 Born           2   1.4452553885974592E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0137001073426797     
 Born           1   3.3010415396106690E-002
 Born           2   1.4452553885716747E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2047277028701897     
 Born           1   3.5786932230349192E-002
 Born           2   1.5804707979058383E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0037608954863138     
 Born           1   3.3010415395781208E-002
 Born           2   1.4452553881954275E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0137001073492238     
 Born           1   3.3010415396105164E-002
 Born           2   1.4452553886354230E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6033911375629781     
 Born           1   3.3010415395783421E-002
 Born           2   1.4452553881869488E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0099395042747741     
 Born           1   3.5786932230349754E-002
 Born           2   1.5804707979291604E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   380.55961589223818     
 Born           1   3.4508024659583225E-003
 Born           2   3.1889656225780563E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   202.40783432076486     
 Born           1   3.5786932230347172E-002
 Born           2   1.5804707979499185E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0037608954862010     
 Born           1   3.3010415395781839E-002
 Born           2   1.4452553882803948E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6033911375684227     
 Born           1   3.3010415396102451E-002
 Born           2   1.4452553885887525E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0137001073468550     
 Born           1   3.3010415395773256E-002
 Born           2   1.4452553882843015E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0099395042746062     
 Born           1   3.5786932230348449E-002
 Born           2   1.5804707978823746E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2097601074887443     
 Born           1   3.3010415396104997E-002
 Born           2   1.4452553885974592E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0137001073426797     
 Born           1   3.3010415396106690E-002
 Born           2   1.4452553885716747E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2047277028701897     
 Born           1   3.5786932230349192E-002
 Born           2   1.5804707979058383E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0037608954863138     
 Born           1   3.3010415395781208E-002
 Born           2   1.4452553881954275E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0137001073492238     
 Born           1   3.3010415396105164E-002
 Born           2   1.4452553886354230E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6033911375629781     
 Born           1   3.3010415395783421E-002
 Born           2   1.4452553881869488E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0099395042747741     
 Born           1   3.5786932230349754E-002
 Born           2   1.5804707979291604E-004
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   197.24495094631726     
 Born           1   3.2016941972619296E-003
 Born           2   2.7672506437767177E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   226.47993740466299     
 Born           1   3.8316999780266418E-002
 Born           2   1.7044821016815482E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1429592764740435     
 Born           1   3.5317324114279944E-002
 Born           2   1.5599759052452357E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7240964919636643     
 Born           1   3.5317324114622267E-002
 Born           2   1.5599759055022751E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2926266063360297     
 Born           1   3.5317324114272977E-002
 Born           2   1.5599759052162141E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1496675787126676     
 Born           1   3.8316999780264017E-002
 Born           2   1.7044821016624494E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4514891403846057     
 Born           1   3.5317324114619769E-002
 Born           2   1.5599759055002414E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2926266063316110     
 Born           1   3.5317324114624370E-002
 Born           2   1.5599759055072692E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4459771976056883     
 Born           1   3.8316999780268146E-002
 Born           2   1.7044821016524612E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1429592764741767     
 Born           1   3.5317324114279201E-002
 Born           2   1.5599759052537784E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2926266063386160     
 Born           1   3.5317324114625036E-002
 Born           2   1.5599759054739663E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7240964919576869     
 Born           1   3.5317324114272616E-002
 Born           2   1.5599759051942771E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1496675787128070     
 Born           1   3.8316999780265273E-002
 Born           2   1.7044821016615891E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   376.79131096923919     
 Born           1   3.2016941972619296E-003
 Born           2   2.7672506437767177E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   226.47993740466299     
 Born           1   3.8316999780266418E-002
 Born           2   1.7044821016815482E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1429592764740435     
 Born           1   3.5317324114279944E-002
 Born           2   1.5599759052452357E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7240964919636643     
 Born           1   3.5317324114622267E-002
 Born           2   1.5599759055022751E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2926266063360297     
 Born           1   3.5317324114272977E-002
 Born           2   1.5599759052162141E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1496675787126676     
 Born           1   3.8316999780264017E-002
 Born           2   1.7044821016624494E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4514891403846057     
 Born           1   3.5317324114619769E-002
 Born           2   1.5599759055002414E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2926266063316110     
 Born           1   3.5317324114624370E-002
 Born           2   1.5599759055072692E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4459771976056883     
 Born           1   3.8316999780268146E-002
 Born           2   1.7044821016524612E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1429592764741767     
 Born           1   3.5317324114279201E-002
 Born           2   1.5599759052537784E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2926266063386160     
 Born           1   3.5317324114625036E-002
 Born           2   1.5599759054739663E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7240964919576869     
 Born           1   3.5317324114272616E-002
 Born           2   1.5599759051942771E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1496675787128070     
 Born           1   3.8316999780265273E-002
 Born           2   1.7044821016615891E-004
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   221.98744446022002     
 Born           1   2.9618974011376116E-003
 Born           2   2.3275009838060366E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   252.22792829110710     
 Born           1   4.1016458084268674E-002
 Born           2   1.8358435870052291E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2952755478119009     
 Born           1   3.7780626089487332E-002
 Born           2   1.6813914852539249E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8561734648195598     
 Born           1   3.7780626089870692E-002
 Born           2   1.6813914855495611E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5978246986410598     
 Born           1   3.7780626089492793E-002
 Born           2   1.6813914852519020E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3025493463942039     
 Born           1   4.1016458084262672E-002
 Born           2   1.8358435870034301E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7159805402244777     
 Born           1   3.7780626089873148E-002
 Born           2   1.6813914855716520E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5978246986364164     
 Born           1   3.7780626089869339E-002
 Born           2   1.6813914855369469E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7099581606725094     
 Born           1   4.1016458084263595E-002
 Born           2   1.8358435871069766E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2952755478120297     
 Born           1   3.7780626089498025E-002
 Born           2   1.6813914853188529E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5978246986439295     
 Born           1   3.7780626089873419E-002
 Born           2   1.6813914855257994E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8561734648130419     
 Born           1   3.7780626089500148E-002
 Born           2   1.6813914853293344E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3025493463943887     
 Born           1   4.1016458084264164E-002
 Born           2   1.8358435871153710E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   373.45829048272617     
 Born           1   2.9618974011376116E-003
 Born           2   2.3275009838060366E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   252.22792829110710     
 Born           1   4.1016458084268674E-002
 Born           2   1.8358435870052291E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.2952755478119009     
 Born           1   3.7780626089487332E-002
 Born           2   1.6813914852539249E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8561734648195598     
 Born           1   3.7780626089870692E-002
 Born           2   1.6813914855495611E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.5978246986410598     
 Born           1   3.7780626089492793E-002
 Born           2   1.6813914852519020E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.3025493463942039     
 Born           1   4.1016458084262672E-002
 Born           2   1.8358435870034301E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7159805402244777     
 Born           1   3.7780626089873148E-002
 Born           2   1.6813914855716520E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.5978246986364164     
 Born           1   3.7780626089869339E-002
 Born           2   1.6813914855369469E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7099581606725094     
 Born           1   4.1016458084263595E-002
 Born           2   1.8358435871069766E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.2952755478120297     
 Born           1   3.7780626089498025E-002
 Born           2   1.6813914853188529E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.5978246986439295     
 Born           1   3.7780626089873419E-002
 Born           2   1.6813914855257994E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8561734648130419     
 Born           1   3.7780626089500148E-002
 Born           2   1.6813914853293344E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.3025493463943887     
 Born           1   4.1016458084264164E-002
 Born           2   1.8358435871153710E-004
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   248.47216447639599     
 Born           1   2.7423641943950037E-003
 Born           2   1.8759985054609194E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   278.58075954791616     
 Born           1   4.3752145026960225E-002
 Born           2   1.9681589750814954E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4531439271407076     
 Born           1   4.0278680436075673E-002
 Born           2   1.8036005704497523E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9930614499194874     
 Born           1   4.0278680436478032E-002
 Born           2   1.8036005708236779E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9141341334225634     
 Born           1   4.0278680436074535E-002
 Born           2   1.8036005704411015E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4609903426674538     
 Born           1   4.3752145026955541E-002
 Born           2   1.9681589751703796E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9900957865510094     
 Born           1   4.0278680436478052E-002
 Born           2   1.8036005707673997E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9141341334177078     
 Born           1   4.0278680436490265E-002
 Born           2   1.8036005708352144E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9835580383528608     
 Born           1   4.3752145026948415E-002
 Born           2   1.9681589750901067E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4531439271408431     
 Born           1   4.0278680436090231E-002
 Born           2   1.8036005704364329E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9141341334257298     
 Born           1   4.0278680436475027E-002
 Born           2   1.8036005707142109E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9930614499124255     
 Born           1   4.0278680436081481E-002
 Born           2   1.8036005704478742E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4609903426676443     
 Born           1   4.3752145026958747E-002
 Born           2   1.9681589750606277E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   370.94259434856400     
 Born           1   2.7423641943950037E-003
 Born           2   1.8759985054609194E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   278.58075954791616     
 Born           1   4.3752145026960225E-002
 Born           2   1.9681589750814954E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.4531439271407076     
 Born           1   4.0278680436075673E-002
 Born           2   1.8036005704497523E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9930614499194874     
 Born           1   4.0278680436478032E-002
 Born           2   1.8036005708236779E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.9141341334225634     
 Born           1   4.0278680436074535E-002
 Born           2   1.8036005704411015E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.4609903426674538     
 Born           1   4.3752145026955541E-002
 Born           2   1.9681589751703796E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.9900957865510094     
 Born           1   4.0278680436478052E-002
 Born           2   1.8036005707673997E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.9141341334177078     
 Born           1   4.0278680436490265E-002
 Born           2   1.8036005708352144E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.9835580383528608     
 Born           1   4.3752145026948415E-002
 Born           2   1.9681589750901067E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.4531439271408431     
 Born           1   4.0278680436090231E-002
 Born           2   1.8036005704364329E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.9141341334257298     
 Born           1   4.0278680436475027E-002
 Born           2   1.8036005707142109E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9930614499124255     
 Born           1   4.0278680436081481E-002
 Born           2   1.8036005704478742E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.4609903426676443     
 Born           1   4.3752145026958747E-002
 Born           2   1.9681589750606277E-004
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   275.63218969302767     
 Born           1   2.5567550534145041E-003
 Born           2   1.4246685783283555E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   303.66703370327542     
 Born           1   4.6294633780475346E-002
 Born           2   2.0905234744642516E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6027084224074999     
 Born           1   4.2601618259328317E-002
 Born           2   1.9165532595563688E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1227463117592120     
 Born           1   4.2601618259774286E-002
 Born           2   1.9165532599625863E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2137943466604790     
 Born           1   4.2601618259330107E-002
 Born           2   1.9165532596079532E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6110860024860858     
 Born           1   4.6294633780472542E-002
 Born           2   2.0905234744575526E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2497780523992335     
 Born           1   4.2601618259773273E-002
 Born           2   1.9165532599738549E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2137943466554244     
 Born           1   4.2601618259772489E-002
 Born           2   1.9165532600097786E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2427635372212062     
 Born           1   4.6294633780474027E-002
 Born           2   2.0905234744537796E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6027084224076451     
 Born           1   4.2601618259336241E-002
 Born           2   1.9165532595660480E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2137943466638559     
 Born           1   4.2601618259778727E-002
 Born           2   1.9165532599301730E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1227463117516043     
 Born           1   4.2601618259327276E-002
 Born           2   1.9165532595585966E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6110860024862630     
 Born           1   4.6294633780470135E-002
 Born           2   2.0905234745567859E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   368.81983907434125     
 Born           1   2.5567550534145041E-003
 Born           2   1.4246685783283555E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   303.66703370327542     
 Born           1   4.6294633780475346E-002
 Born           2   2.0905234744642516E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.6027084224074999     
 Born           1   4.2601618259328317E-002
 Born           2   1.9165532595563688E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.1227463117592120     
 Born           1   4.2601618259774286E-002
 Born           2   1.9165532599625863E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.2137943466604790     
 Born           1   4.2601618259330107E-002
 Born           2   1.9165532596079532E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.6110860024860858     
 Born           1   4.6294633780472542E-002
 Born           2   2.0905234744575526E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.2497780523992335     
 Born           1   4.2601618259773273E-002
 Born           2   1.9165532599738549E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.2137943466554244     
 Born           1   4.2601618259772489E-002
 Born           2   1.9165532600097786E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.2427635372212062     
 Born           1   4.6294633780474027E-002
 Born           2   2.0905234744537796E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.6027084224076451     
 Born           1   4.2601618259336241E-002
 Born           2   1.9165532595660480E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.2137943466638559     
 Born           1   4.2601618259778727E-002
 Born           2   1.9165532599301730E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.1227463117516043     
 Born           1   4.2601618259327276E-002
 Born           2   1.9165532595585966E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.6110860024862630     
 Born           1   4.6294633780470135E-002
 Born           2   2.0905234745567859E-004
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   301.59551743129344     
 Born           1   2.4203544746941464E-003
 Born           2   1.0016010942080639E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   324.80835709734043     
 Born           1   4.8321625606235603E-002
 Born           2   2.1877037145598744E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7238530652766224     
 Born           1   4.4454393605374114E-002
 Born           2   2.0062194670805543E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2277868380881158     
 Born           1   4.4454393605830707E-002
 Born           2   2.0062194676884974E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4565060080845571     
 Born           1   4.4454393605372941E-002
 Born           2   2.0062194670582279E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7326529734567364     
 Born           1   4.8321625606226423E-002
 Born           2   2.1877037145534366E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4601059895725479     
 Born           1   4.4454393605830658E-002
 Born           2   2.0062194676545895E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4565060080794039     
 Born           1   4.4454393605841316E-002
 Born           2   2.0062194676454743E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4527133209835474     
 Born           1   4.8321625606230406E-002
 Born           2   2.1877037145487074E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7238530652767556     
 Born           1   4.4454393605385528E-002
 Born           2   2.0062194670938304E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4565060080880707     
 Born           1   4.4454393605833663E-002
 Born           2   2.0062194675803596E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2277868380801382     
 Born           1   4.4454393605377722E-002
 Born           2   2.0062194670299221E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7326529734569114     
 Born           1   4.8321625606234965E-002
 Born           2   2.1877037145371023E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   367.38784884812856     
 Born           1   2.4203544746941464E-003
 Born           2   1.0016010942080639E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   324.80835709734043     
 Born           1   4.8321625606235603E-002
 Born           2   2.1877037145598744E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.7238530652766224     
 Born           1   4.4454393605374114E-002
 Born           2   2.0062194670805543E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.2277868380881158     
 Born           1   4.4454393605830707E-002
 Born           2   2.0062194676884974E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.4565060080845571     
 Born           1   4.4454393605372941E-002
 Born           2   2.0062194670582279E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.7326529734567364     
 Born           1   4.8321625606226423E-002
 Born           2   2.1877037145534366E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.4601059895725479     
 Born           1   4.4454393605830658E-002
 Born           2   2.0062194676545895E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.4565060080794039     
 Born           1   4.4454393605841316E-002
 Born           2   2.0062194676454743E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.4527133209835474     
 Born           1   4.8321625606230406E-002
 Born           2   2.1877037145487074E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.7238530652767556     
 Born           1   4.4454393605385528E-002
 Born           2   2.0062194670938304E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.4565060080880707     
 Born           1   4.4454393605833663E-002
 Born           2   2.0062194675803596E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.2277868380801382     
 Born           1   4.4454393605377722E-002
 Born           2   2.0062194670299221E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.7326529734569114     
 Born           1   4.8321625606234965E-002
 Born           2   2.1877037145371023E-004
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   323.67229763229631     
 Born           1   2.3472721028739508E-003
 Born           2   6.9238691281329350E-007
 call CALCTMAT
 call CALCTMAT
 Born           0   338.99630171383103     
 Born           1   4.9482339261262852E-002
 Born           2   2.2431771002459438E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7942293110352354     
 Born           1   4.5515735913151244E-002
 Born           2   2.0573880257129608E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2888066468479913     
 Born           1   4.5515735913628438E-002
 Born           2   2.0573880261908953E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5974993888943985     
 Born           1   4.5515735913154706E-002
 Born           2   2.0573880256871688E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8032700814259668     
 Born           1   4.9482339261254060E-002
 Born           2   2.2431771002987504E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5822854258673864     
 Born           1   4.5515735913624913E-002
 Born           2   2.0573880261739538E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5974993888891813     
 Born           1   4.5515735913626558E-002
 Born           2   2.0573880262220642E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5746776149851200     
 Born           1   4.9482339261268389E-002
 Born           2   2.2431771001981727E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7942293110353678     
 Born           1   4.5515735913155803E-002
 Born           2   2.0573880255860252E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5974993888980666     
 Born           1   4.5515735913619397E-002
 Born           2   2.0573880261754682E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2888066468398689     
 Born           1   4.5515735913160237E-002
 Born           2   2.0573880256002930E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8032700814261626     
 Born           1   4.9482339261252631E-002
 Born           2   2.2431771002815045E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   366.83078619806992     
 Born           1   2.3472721028739508E-003
 Born           2   6.9238691281329350E-007
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   338.99630171383103     
 Born           1   4.9482339261262852E-002
 Born           2   2.2431771002459438E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.7942293110352354     
 Born           1   4.5515735913151244E-002
 Born           2   2.0573880257129608E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.2888066468479913     
 Born           1   4.5515735913628438E-002
 Born           2   2.0573880261908953E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.5974993888943985     
 Born           1   4.5515735913154706E-002
 Born           2   2.0573880256871688E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.8032700814259668     
 Born           1   4.9482339261254060E-002
 Born           2   2.2431771002987504E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.5822854258673864     
 Born           1   4.5515735913624913E-002
 Born           2   2.0573880261739538E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.5974993888891813     
 Born           1   4.5515735913626558E-002
 Born           2   2.0573880262220642E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.5746776149851200     
 Born           1   4.9482339261268389E-002
 Born           2   2.2431771001981727E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.7942293110353678     
 Born           1   4.5515735913155803E-002
 Born           2   2.0573880255860252E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.5974993888980666     
 Born           1   4.5515735913619397E-002
 Born           2   2.0573880261754682E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.2888066468398689     
 Born           1   4.5515735913160237E-002
 Born           2   2.0573880256002930E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.8032700814261626     
 Born           1   4.9482339261252631E-002
 Born           2   2.2431771002815045E-004
 end RHOVAL
10.11.2023 12:24:39:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:24:39:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.88094292
          p =  0.94815523
          d =  9.98574862
          ns   9.98574862
          -------------------
          TOT 11.81147058
   ==========================
      2   s =  0.71300835
          p =  0.71027651
          d =  9.54916772
          ns   9.54916772
          -------------------
          TOT 10.96808410
   ==========================
      3   s =  0.71301547
          p =  0.71025814
          d =  9.54917470
          ns   9.54917470
          -------------------
          TOT 10.96807968
   ==========================
      4   s =  0.71301547
          p =  0.71025814
          d =  9.54917470
          ns   9.54917470
          -------------------
          TOT 10.96807968
   ==========================
      5   s =  0.71301547
          p =  0.71025814
          d =  9.54917470
          ns   9.54917470
          -------------------
          TOT 10.96807968
   ==========================
      6   s =  0.71300835
          p =  0.71027651
          d =  9.54916772
          ns   9.54916772
          -------------------
          TOT 10.96808410
   ==========================
      7   s =  0.71301547
          p =  0.71025814
          d =  9.54917470
          ns   9.54917470
          -------------------
          TOT 10.96807968
   ==========================
      8   s =  0.71301547
          p =  0.71025814
          d =  9.54917470
          ns   9.54917470
          -------------------
          TOT 10.96807968
   ==========================
      9   s =  0.71300835
          p =  0.71027651
          d =  9.54916772
          ns   9.54916772
          -------------------
          TOT 10.96808410
   ==========================
     10   s =  0.71301547
          p =  0.71025814
          d =  9.54917470
          ns   9.54917470
          -------------------
          TOT 10.96807968
   ==========================
     11   s =  0.71301547
          p =  0.71025814
          d =  9.54917470
          ns   9.54917470
          -------------------
          TOT 10.96807968
   ==========================
     12   s =  0.71301547
          p =  0.71025814
          d =  9.54917470
          ns   9.54917470
          -------------------
          TOT 10.96807968
   ==========================
     13   s =  0.71300835
          p =  0.71027651
          d =  9.54916772
          ns   9.54916772
          -------------------
          TOT 10.96808410

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

10.11.2023 12:24:39:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:24:39:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   30.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:24:39:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:39:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.811471
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.188529

  Atom    2 charge in wigner seitz cell =   28.968084
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.031916

  Atom    3 charge in wigner seitz cell =   28.968080
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.031920

  Atom    4 charge in wigner seitz cell =   28.968080
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.031920

  Atom    5 charge in wigner seitz cell =   28.968080
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.031920

  Atom    6 charge in wigner seitz cell =   28.968084
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.031916

  Atom    7 charge in wigner seitz cell =   28.968080
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.031920

  Atom    8 charge in wigner seitz cell =   28.968080
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.031920

  Atom    9 charge in wigner seitz cell =   28.968084
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.031916

  Atom   10 charge in wigner seitz cell =   28.968080
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.031920

  Atom   11 charge in wigner seitz cell =   28.968080
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.031920

  Atom   12 charge in wigner seitz cell =   28.968080
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.031920

  Atom   13 charge in wigner seitz cell =   28.968084
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.031916

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:24:39:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:39:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:39:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:39:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:24:39:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:39:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:39:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:39:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:24:40:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:40:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:40:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:40:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:40:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:40:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  1.1753D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  3.9116D-02
      rms-error for atom  2 :v+ + v- =  9.9589D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  3.7215D-02
      rms-error for atom  3 :v+ + v- =  9.9613D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  3.7229D-02
      rms-error for atom  4 :v+ + v- =  9.9613D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  3.7229D-02
      rms-error for atom  5 :v+ + v- =  9.9613D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  3.7229D-02
      rms-error for atom  6 :v+ + v- =  9.9589D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  3.7215D-02
      rms-error for atom  7 :v+ + v- =  9.9613D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  3.7229D-02
      rms-error for atom  8 :v+ + v- =  9.9613D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  3.7229D-02
      rms-error for atom  9 :v+ + v- =  9.9589D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  3.7215D-02
      rms-error for atom 10 :v+ + v- =  9.9613D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  3.7229D-02
      rms-error for atom 11 :v+ + v- =  9.9613D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  3.7229D-02
      rms-error for atom 12 :v+ + v- =  9.9613D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  3.7229D-02
      rms-error for atom 13 :v+ + v- =  9.9589D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  3.7215D-02
      ITERATION   4 average rms-error : v+ + v- =  3.8717D-02
10.11.2023 12:24:40:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:40:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   9.2292276821065354E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   1.2498549013535446E-015
 cutting pot. ispin           1 iatom           1 ilm           4 rms   5.0277718081842147E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   1.8796527491774973E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   2.5444743077240876E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   5.0766601000242537E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   1.4455082176560252E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   1.3357816978391138E-014
 cutting pot. ispin           1 iatom           1 ilm          10 rms   9.2169534849128169E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.6498184318818872E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   7.0611952006602321E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   1.3925873328530213E-016
 cutting pot. ispin           1 iatom           1 ilm          14 rms   3.5609927757197296E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   7.4845924823489567E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   4.5899660313648221E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   2.0282416011041710E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   2.3629378219721077E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   1.6331324310207807E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   9.7611200279550957E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   4.5803281188397457E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   8.6949635703427109E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   1.5504422913519852E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   3.0025101986387555E-016
 cutting pot. ispin           1 iatom           2 ilm           6 rms   6.2037028371453149E-017
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.4582402639847980E-016
 cutting pot. ispin           1 iatom           2 ilm           9 rms   6.3262058859265805E-017
 cutting pot. ispin           1 iatom           2 ilm          10 rms   7.3670137820388095E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   9.4569076069297101E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   5.7085808193408001E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   3.3912457098799870E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   5.7085808193496667E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.1501483087474326E-017
 cutting pot. ispin           1 iatom           2 ilm          16 rms   7.3670137820108100E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   2.6755483012641963E-015
 cutting pot. ispin           1 iatom           2 ilm          18 rms   1.1993011766689472E-017
 cutting pot. ispin           1 iatom           2 ilm          19 rms   3.5196385746631616E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   4.8485838284144414E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   7.9938337325684218E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   8.7218392218048216E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   2.0274564266420121E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   6.4560505461475431E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   1.5045433004480184E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   2.7016485029062730E-016
 cutting pot. ispin           1 iatom           3 ilm           7 rms   5.3920041315558547E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   9.3657727415042465E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   7.1478065296680216E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   2.1881771838231793E-017
 cutting pot. ispin           1 iatom           3 ilm          12 rms   5.3530545467383784E-017
 cutting pot. ispin           1 iatom           3 ilm          13 rms   7.4153120807272921E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   6.9628197066899384E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   5.6312590520101000E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   6.1994943460911796E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   3.6785015615181430E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   2.4589218943073354E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   3.8684732715582730E-018
 cutting pot. ispin           1 iatom           3 ilm          20 rms   8.9409250066420779E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   1.2431189128730204E-004
 cutting pot. ispin           1 iatom           3 ilm          23 rms   2.9544945318827823E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   3.2921695430539427E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   2.8742317338604687E-017
 cutting pot. ispin           1 iatom           4 ilm           5 rms   8.7055349840194372E-017
 cutting pot. ispin           1 iatom           4 ilm           7 rms   5.3920041315456448E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   5.7801632113387910E-017
 cutting pot. ispin           1 iatom           4 ilm           9 rms   9.3657727415000669E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   6.1994943460899556E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   7.4814601630969406E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   6.9628197066924277E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   7.4153120807218267E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   4.9022357149182660E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   5.6312590519945254E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   4.8264839184770493E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   7.2194093130613243E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   3.2921695430652509E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   9.2932214034475023E-018
 cutting pot. ispin           1 iatom           4 ilm          20 rms   1.2431189130136355E-004
 cutting pot. ispin           1 iatom           4 ilm          22 rms   4.5927822440643853E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   2.9544945318818488E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   5.7204699541337894E-018
 cutting pot. ispin           1 iatom           5 ilm           2 rms   1.3334933598151520E-015
 cutting pot. ispin           1 iatom           5 ilm           5 rms   3.8397101677030482E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.4508125559175997E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   5.3920041315588796E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   9.3657727415035993E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   1.2026202241316316E-016
 cutting pot. ispin           1 iatom           5 ilm          11 rms   1.8907844543642606E-017
 cutting pot. ispin           1 iatom           5 ilm          12 rms   1.0026117718611017E-016
 cutting pot. ispin           1 iatom           5 ilm          13 rms   7.4153120807276607E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   6.9628197066903146E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   5.6312590520098387E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   6.1994943460903838E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   3.4819391322432580E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   1.3935767621555502E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   3.8934766408931113E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   5.0006722934801811E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   1.2431189128730641E-004
 cutting pot. ispin           1 iatom           5 ilm          23 rms   2.9544945318827194E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   3.2921695430539210E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   8.9096747808699043E-016
 cutting pot. ispin           1 iatom           6 ilm           6 rms   3.3226227726598157E-017
 cutting pot. ispin           1 iatom           6 ilm           8 rms   2.5880645965113805E-016
 cutting pot. ispin           1 iatom           6 ilm           9 rms   3.6080511313974049E-016
 cutting pot. ispin           1 iatom           6 ilm          10 rms   7.3670137820390448E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   7.7088948498157980E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   5.7085808193415959E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   9.8859777911474109E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   5.7085808193501307E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   9.8375060302329584E-017
 cutting pot. ispin           1 iatom           6 ilm          16 rms   7.3670137820108263E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   2.6696368156926210E-015
 cutting pot. ispin           1 iatom           6 ilm          18 rms   4.3698283111124035E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   3.5196385746631231E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   4.6898852357702164E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   1.0056030085290037E-017
 cutting pot. ispin           1 iatom           6 ilm          23 rms   1.2348827674264026E-016
 cutting pot. ispin           1 iatom           6 ilm          24 rms   2.7355752850669654E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   2.6949502868551062E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   7.5701369069098987E-018
 cutting pot. ispin           1 iatom           7 ilm           7 rms   5.3920041315473947E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   5.7118716937040250E-017
 cutting pot. ispin           1 iatom           7 ilm           9 rms   9.3657727414992679E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   6.1994943460891262E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   5.3900227624390106E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   6.9628197066926782E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   7.4153120807223167E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   2.1630656973697576E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   5.6312590519944387E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   1.8401388765234427E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   4.7889906124468540E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   3.2921695430652325E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   3.5106472588341306E-018
 cutting pot. ispin           1 iatom           7 ilm          20 rms   1.2431189130136829E-004
 cutting pot. ispin           1 iatom           7 ilm          22 rms   2.6909993566038714E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   2.9544945318817653E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   6.5254563582245362E-018
 cutting pot. ispin           1 iatom           8 ilm           4 rms   8.9156778152949481E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   6.5081069127486997E-017
 cutting pot. ispin           1 iatom           8 ilm           7 rms   5.3920041315441041E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   1.7282956294697886E-016
 cutting pot. ispin           1 iatom           8 ilm           9 rms   9.3657727415009506E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   6.1994943460904391E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   1.4239628491037121E-017
 cutting pot. ispin           1 iatom           8 ilm          12 rms   6.9628197066924581E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   7.4153120807211924E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   6.0111729552716681E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   5.6312590519946859E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   7.9819342615540442E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   2.3400861510214009E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   3.2921695430652385E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   6.4999515577751511E-018
 cutting pot. ispin           1 iatom           8 ilm          20 rms   1.2431189130135908E-004
 cutting pot. ispin           1 iatom           8 ilm          22 rms   7.3495083825275061E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   2.9544945318819735E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   1.6488915159649684E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   5.2656289204661796E-016
 cutting pot. ispin           1 iatom           9 ilm           6 rms   1.2661890849512700E-016
 cutting pot. ispin           1 iatom           9 ilm           8 rms   7.0697288582645590E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   1.5075093966933195E-016
 cutting pot. ispin           1 iatom           9 ilm          10 rms   7.3670137820387499E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   2.2206498079420397E-017
 cutting pot. ispin           1 iatom           9 ilm          12 rms   5.7085808193411177E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   6.4590146637129019E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   5.7085808193496049E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   2.9794304161581165E-017
 cutting pot. ispin           1 iatom           9 ilm          16 rms   7.3670137820106821E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   2.6702148640641104E-015
 cutting pot. ispin           1 iatom           9 ilm          18 rms   1.1769012487612105E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   3.5196385746630836E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   8.2129264578202212E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   3.6462879702098012E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   7.3524324801369084E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.1784659858123535E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   6.4242637637690140E-017
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.0913631189873134E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   1.6106108343224388E-017
 cutting pot. ispin           1 iatom          10 ilm           7 rms   5.3920041315566689E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   9.3657727415016477E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   4.5255340837556872E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   9.6061425936384490E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   1.3994802608462857E-017
 cutting pot. ispin           1 iatom          10 ilm          13 rms   7.4153120807277041E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   6.9628197066897172E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   5.6312590520098333E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   6.1994943460904478E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   4.2906686079566701E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   1.0327728123676862E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.6842530650254790E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   8.2644647699025517E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   1.2431189128730581E-004
 cutting pot. ispin           1 iatom          10 ilm          23 rms   2.9544945318826636E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   3.2921695430540023E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   4.8647204090675017E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   2.9349749115659494E-017
 cutting pot. ispin           1 iatom          11 ilm           7 rms   5.3920041315462031E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   1.7308689332793416E-016
 cutting pot. ispin           1 iatom          11 ilm           9 rms   9.3657727415015219E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   6.1994943460901063E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   4.3502774723690899E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   6.9628197066924689E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   7.4153120807219589E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   4.6468904489880760E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   5.6312590519946859E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   4.8463819890877055E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   2.9132070578052959E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   3.2921695430651425E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   7.9410361019536334E-018
 cutting pot. ispin           1 iatom          11 ilm          20 rms   1.2431189130136390E-004
 cutting pot. ispin           1 iatom          11 ilm          22 rms   1.1831315690144157E-017
 cutting pot. ispin           1 iatom          11 ilm          23 rms   2.9544945318822049E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   1.6774677551938166E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   6.6157442390339914E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   3.6332789470845527E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   6.1065216789367902E-017
 cutting pot. ispin           1 iatom          12 ilm           7 rms   5.3920041315592081E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   9.3657727415035245E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   9.0177191372939590E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   9.2342534079987509E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   1.2636800851360179E-016
 cutting pot. ispin           1 iatom          12 ilm          13 rms   7.4153120807281606E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   6.9628197066902366E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   5.6312590520098344E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   6.1994943460904023E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   5.1706175042919996E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   5.6862241936356055E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   3.7189031372772113E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   1.4746637874791690E-017
 cutting pot. ispin           1 iatom          12 ilm          22 rms   1.2431189128731207E-004
 cutting pot. ispin           1 iatom          12 ilm          23 rms   2.9544945318827991E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   3.2921695430539102E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   1.0158628913050345E-015
 cutting pot. ispin           1 iatom          13 ilm           6 rms   1.2261343745692611E-016
 cutting pot. ispin           1 iatom          13 ilm           8 rms   3.2347732373262186E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms   4.2940509990579310E-016
 cutting pot. ispin           1 iatom          13 ilm          10 rms   7.3670137820390123E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   2.2699594838896228E-017
 cutting pot. ispin           1 iatom          13 ilm          12 rms   5.7085808193413400E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   1.0917362569876220E-016
 cutting pot. ispin           1 iatom          13 ilm          14 rms   5.7085808193494748E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   5.9809641733531412E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   7.3670137820107048E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   2.6641211990112490E-015
 cutting pot. ispin           1 iatom          13 ilm          18 rms   1.4463723817620396E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   3.5196385746631372E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   4.3763911896715203E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   1.1862853275934504E-017
 cutting pot. ispin           1 iatom          13 ilm          23 rms   1.3259512196143186E-016
 cutting pot. ispin           1 iatom          13 ilm          24 rms   3.1750490572875371E-017
10.11.2023 12:24:40:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:40:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:40:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:40:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1583.66286618 p =  -472.19164877

       valence  contribution :  s =    -0.42147378 p =    -0.28344570
                                d =    -5.41592357
                                ns      0.00133669
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -2061.97402130
                                   band energy per atom :   -6.1195063499

     coulomb  contribution :   0   1543.96023916  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00000590
     --------------------------------------------------------------------
     tot. coulomb contribution :   1543.96024506

     ex.-cor. contribution :   0   -137.91117526  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00180512
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -137.90937014

     eff. pot. contribution     :  -2935.75557415
     total double counting contribution                 :  -1529.70469923

   Total contribution of atom  1 = -3591.67872053
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.49183115 p =  -429.24458355

       valence  contribution :  s =    -0.28550933 p =    -0.19993869
                                d =    -1.88110899
                                ns      0.00157927
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.10139245
                                   band energy per atom :   -2.3649777439

     coulomb  contribution :   0   1423.59122361  1     -0.00032398
                               2      0.00000387  3      0.00000898
                               4      0.00004329
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.59095576

     ex.-cor. contribution :   0   -130.10773460  1     -0.00012539
                               2     -0.00000965  3      0.00000029
                               4      0.00215423
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10571512

     eff. pot. contribution     :  -2702.86162510
     total double counting contribution                 :  -1409.37638446

   Total contribution of atom  2 = -3309.47777690
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.49181521 p =  -429.24455423

       valence  contribution :  s =    -0.28550224 p =    -0.19992259
                                d =    -1.88108729
                                ns      0.00157947
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.10130210
                                   band energy per atom :   -2.3649326526

     coulomb  contribution :   0   1423.59202509  1     -0.00032404
                               2      0.00000471  3      0.00000894
                               4      0.00004333
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.59175802

     ex.-cor. contribution :   0   -130.10776054  1     -0.00012551
                               2     -0.00000994  3      0.00000030
                               4      0.00215431
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10574139

     eff. pot. contribution     :  -2702.86245569
     total double counting contribution                 :  -1409.37643905

   Total contribution of atom  3 = -3309.47774115
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.49181521 p =  -429.24455423

       valence  contribution :  s =    -0.28550224 p =    -0.19992259
                                d =    -1.88108729
                                ns      0.00157947
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.10130210
                                   band energy per atom :   -2.3649326526

     coulomb  contribution :   0   1423.59202509  1     -0.00032404
                               2      0.00000471  3      0.00000894
                               4      0.00004333
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.59175802

     ex.-cor. contribution :   0   -130.10776054  1     -0.00012551
                               2     -0.00000994  3      0.00000030
                               4      0.00215431
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10574139

     eff. pot. contribution     :  -2702.86245569
     total double counting contribution                 :  -1409.37643905

   Total contribution of atom  4 = -3309.47774115
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.49181521 p =  -429.24455423

       valence  contribution :  s =    -0.28550224 p =    -0.19992259
                                d =    -1.88108729
                                ns      0.00157947
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.10130210
                                   band energy per atom :   -2.3649326526

     coulomb  contribution :   0   1423.59202509  1     -0.00032404
                               2      0.00000471  3      0.00000894
                               4      0.00004333
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.59175802

     ex.-cor. contribution :   0   -130.10776054  1     -0.00012551
                               2     -0.00000994  3      0.00000030
                               4      0.00215431
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10574139

     eff. pot. contribution     :  -2702.86245569
     total double counting contribution                 :  -1409.37643905

   Total contribution of atom  5 = -3309.47774115
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.49183115 p =  -429.24458355

       valence  contribution :  s =    -0.28550933 p =    -0.19993869
                                d =    -1.88110899
                                ns      0.00157927
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.10139245
                                   band energy per atom :   -2.3649777439

     coulomb  contribution :   0   1423.59122361  1     -0.00032398
                               2      0.00000387  3      0.00000898
                               4      0.00004329
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.59095576

     ex.-cor. contribution :   0   -130.10773460  1     -0.00012539
                               2     -0.00000965  3      0.00000029
                               4      0.00215423
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10571512

     eff. pot. contribution     :  -2702.86162510
     total double counting contribution                 :  -1409.37638446

   Total contribution of atom  6 = -3309.47777690
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.49181521 p =  -429.24455423

       valence  contribution :  s =    -0.28550224 p =    -0.19992259
                                d =    -1.88108729
                                ns      0.00157947
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.10130210
                                   band energy per atom :   -2.3649326526

     coulomb  contribution :   0   1423.59202509  1     -0.00032404
                               2      0.00000471  3      0.00000894
                               4      0.00004333
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.59175802

     ex.-cor. contribution :   0   -130.10776054  1     -0.00012551
                               2     -0.00000994  3      0.00000030
                               4      0.00215431
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10574139

     eff. pot. contribution     :  -2702.86245569
     total double counting contribution                 :  -1409.37643905

   Total contribution of atom  7 = -3309.47774115
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.49181521 p =  -429.24455423

       valence  contribution :  s =    -0.28550224 p =    -0.19992259
                                d =    -1.88108729
                                ns      0.00157947
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.10130210
                                   band energy per atom :   -2.3649326526

     coulomb  contribution :   0   1423.59202509  1     -0.00032404
                               2      0.00000471  3      0.00000894
                               4      0.00004333
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.59175802

     ex.-cor. contribution :   0   -130.10776054  1     -0.00012551
                               2     -0.00000994  3      0.00000030
                               4      0.00215431
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10574139

     eff. pot. contribution     :  -2702.86245569
     total double counting contribution                 :  -1409.37643905

   Total contribution of atom  8 = -3309.47774115
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.49183115 p =  -429.24458355

       valence  contribution :  s =    -0.28550933 p =    -0.19993869
                                d =    -1.88110899
                                ns      0.00157927
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.10139245
                                   band energy per atom :   -2.3649777439

     coulomb  contribution :   0   1423.59122361  1     -0.00032398
                               2      0.00000387  3      0.00000898
                               4      0.00004329
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.59095576

     ex.-cor. contribution :   0   -130.10773460  1     -0.00012539
                               2     -0.00000965  3      0.00000029
                               4      0.00215423
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10571512

     eff. pot. contribution     :  -2702.86162510
     total double counting contribution                 :  -1409.37638446

   Total contribution of atom  9 = -3309.47777690
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.49181521 p =  -429.24455423

       valence  contribution :  s =    -0.28550224 p =    -0.19992259
                                d =    -1.88108729
                                ns      0.00157947
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.10130210
                                   band energy per atom :   -2.3649326526

     coulomb  contribution :   0   1423.59202509  1     -0.00032404
                               2      0.00000471  3      0.00000894
                               4      0.00004333
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.59175802

     ex.-cor. contribution :   0   -130.10776054  1     -0.00012551
                               2     -0.00000994  3      0.00000030
                               4      0.00215431
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10574139

     eff. pot. contribution     :  -2702.86245569
     total double counting contribution                 :  -1409.37643905

   Total contribution of atom 10 = -3309.47774115
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.49181521 p =  -429.24455423

       valence  contribution :  s =    -0.28550224 p =    -0.19992259
                                d =    -1.88108729
                                ns      0.00157947
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.10130210
                                   band energy per atom :   -2.3649326526

     coulomb  contribution :   0   1423.59202509  1     -0.00032404
                               2      0.00000471  3      0.00000894
                               4      0.00004333
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.59175802

     ex.-cor. contribution :   0   -130.10776054  1     -0.00012551
                               2     -0.00000994  3      0.00000030
                               4      0.00215431
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10574139

     eff. pot. contribution     :  -2702.86245569
     total double counting contribution                 :  -1409.37643905

   Total contribution of atom 11 = -3309.47774115
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.49181521 p =  -429.24455423

       valence  contribution :  s =    -0.28550224 p =    -0.19992259
                                d =    -1.88108729
                                ns      0.00157947
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.10130210
                                   band energy per atom :   -2.3649326526

     coulomb  contribution :   0   1423.59202509  1     -0.00032404
                               2      0.00000471  3      0.00000894
                               4      0.00004333
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.59175802

     ex.-cor. contribution :   0   -130.10776054  1     -0.00012551
                               2     -0.00000994  3      0.00000030
                               4      0.00215431
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10574139

     eff. pot. contribution     :  -2702.86245569
     total double counting contribution                 :  -1409.37643905

   Total contribution of atom 12 = -3309.47774115
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.49183115 p =  -429.24458355

       valence  contribution :  s =    -0.28550933 p =    -0.19993869
                                d =    -1.88110899
                                ns      0.00157927
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.10139245
                                   band energy per atom :   -2.3649777439

     coulomb  contribution :   0   1423.59122361  1     -0.00032398
                               2      0.00000387  3      0.00000898
                               4      0.00004329
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.59095576

     ex.-cor. contribution :   0   -130.10773460  1     -0.00012539
                               2     -0.00000965  3      0.00000029
                               4      0.00215423
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10571512

     eff. pot. contribution     :  -2702.86162510
     total double counting contribution                 :  -1409.37638446

   Total contribution of atom 13 = -3309.47777690
                                   sum of band energies :  -34.4988785460
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43305.41175734
                                eV  :  -589204.77128795
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:24:40:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            5
10.11.2023 12:24:40:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1188.3454230337143     
 Born           1   2.2308269591105778E-002
 Born           2   3.1835123197007943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   128.05191318736252     
 Born           1   4.5507011961677425E-002
 Born           2   1.4049393993539097E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7601953627063853     
 Born           1   4.3128137433971980E-002
 Born           2   1.2559574215634782E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7596264509432507     
 Born           1   4.3128137434209492E-002
 Born           2   1.2559574215018809E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.516748806031188     
 Born           1   4.3128137433961954E-002
 Born           2   1.2559574215582718E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7604694863656185     
 Born           1   4.5507011961685842E-002
 Born           2   1.4049393993768798E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.516135479919933     
 Born           1   4.3128137434203448E-002
 Born           2   1.2559574215363086E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.516748806026197     
 Born           1   4.3128137434214849E-002
 Born           2   1.2559574214955933E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.516453694380543     
 Born           1   4.5507011961691879E-002
 Born           2   1.4049393994262753E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7601953627066509     
 Born           1   4.3128137433954689E-002
 Born           2   1.2559574214053009E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.516748806028946     
 Born           1   4.3128137434197966E-002
 Born           2   1.2559574216110088E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7596264509423971     
 Born           1   4.3128137433970863E-002
 Born           2   1.2559574214620990E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7604694863656984     
 Born           1   4.5507011961684385E-002
 Born           2   1.4049393995012132E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1239.0746263166718     
 Born           1   2.2308269591105778E-002
 Born           2   3.1835123197007943E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   128.05191318736252     
 Born           1   4.5507011961677425E-002
 Born           2   1.4049393993539097E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7601953627063853     
 Born           1   4.3128137433971980E-002
 Born           2   1.2559574215634782E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7596264509432507     
 Born           1   4.3128137434209492E-002
 Born           2   1.2559574215018809E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.516748806031188     
 Born           1   4.3128137433961954E-002
 Born           2   1.2559574215582718E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7604694863656185     
 Born           1   4.5507011961685842E-002
 Born           2   1.4049393993768798E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.516135479919933     
 Born           1   4.3128137434203448E-002
 Born           2   1.2559574215363086E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.516748806026197     
 Born           1   4.3128137434214849E-002
 Born           2   1.2559574214955933E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.516453694380543     
 Born           1   4.5507011961691879E-002
 Born           2   1.4049393994262753E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7601953627066509     
 Born           1   4.3128137433954689E-002
 Born           2   1.2559574214053009E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.516748806028946     
 Born           1   4.3128137434197966E-002
 Born           2   1.2559574216110088E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7596264509423971     
 Born           1   4.3128137433970863E-002
 Born           2   1.2559574214620990E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7604694863656984     
 Born           1   4.5507011961684385E-002
 Born           2   1.4049393995012132E-004
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   107.98090569044315     
 Born           1   2.1618468297850871E-002
 Born           2   3.0710899934017751E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   121.23797340522970     
 Born           1   4.5086866983210190E-002
 Born           2   1.3902051360550004E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7458315050022977     
 Born           1   4.2732568529192765E-002
 Born           2   1.2428047180413116E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7452640280059972     
 Born           1   4.2732568529440983E-002
 Born           2   1.2428047178819474E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.488032601229676     
 Born           1   4.2732568529165321E-002
 Born           2   1.2428047181009799E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7461049607079611     
 Born           1   4.5086866983213403E-002
 Born           2   1.3902051358548971E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.487421047476893     
 Born           1   4.2732568529431504E-002
 Born           2   1.2428047178577405E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.488032601224690     
 Born           1   4.2732568529423906E-002
 Born           2   1.2428047180658777E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.487738257490832     
 Born           1   4.5086866983216872E-002
 Born           2   1.3902051357113037E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7458315050025606     
 Born           1   4.2732568529210375E-002
 Born           2   1.2428047180240313E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.488032601227440     
 Born           1   4.2732568529433211E-002
 Born           2   1.2428047180065038E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7452640280051437     
 Born           1   4.2732568529195158E-002
 Born           2   1.2428047180938195E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7461049607080348     
 Born           1   4.5086866983230146E-002
 Born           2   1.3902051357116482E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1217.3308979365256     
 Born           1   2.1618468297850871E-002
 Born           2   3.0710899934017751E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   121.23797340522970     
 Born           1   4.5086866983210190E-002
 Born           2   1.3902051360550004E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7458315050022977     
 Born           1   4.2732568529192765E-002
 Born           2   1.2428047180413116E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7452640280059972     
 Born           1   4.2732568529440983E-002
 Born           2   1.2428047178819474E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.488032601229676     
 Born           1   4.2732568529165321E-002
 Born           2   1.2428047181009799E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7461049607079611     
 Born           1   4.5086866983213403E-002
 Born           2   1.3902051358548971E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.487421047476893     
 Born           1   4.2732568529431504E-002
 Born           2   1.2428047178577405E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.488032601224690     
 Born           1   4.2732568529423906E-002
 Born           2   1.2428047180658777E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.487738257490832     
 Born           1   4.5086866983216872E-002
 Born           2   1.3902051357113037E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7458315050025606     
 Born           1   4.2732568529210375E-002
 Born           2   1.2428047180240313E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.488032601227440     
 Born           1   4.2732568529433211E-002
 Born           2   1.2428047180065038E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7452640280051437     
 Born           1   4.2732568529195158E-002
 Born           2   1.2428047180938195E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7461049607080348     
 Born           1   4.5086866983230146E-002
 Born           2   1.3902051357116482E-004
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   82.215572478452316     
 Born           1   2.0352639472430534E-002
 Born           2   2.8651141070364907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   108.38179331979387     
 Born           1   4.4209143709781441E-002
 Born           2   1.3595406128442061E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7170478290720599     
 Born           1   4.1906848632087566E-002
 Born           2   1.2154698748914253E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7164832309822859     
 Born           1   4.1906848632334889E-002
 Born           2   1.2154698746330776E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.430487088623977     
 Born           1   4.1906848632104046E-002
 Born           2   1.2154698747223703E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7173199432562329     
 Born           1   4.4209143709767619E-002
 Born           2   1.3595406128518985E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.429878988557116     
 Born           1   4.1906848632326535E-002
 Born           2   1.2154698746447882E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.430487088619016     
 Born           1   4.1906848632329879E-002
 Born           2   1.2154698746748237E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.430194284413076     
 Born           1   4.4209143709769146E-002
 Born           2   1.3595406128003035E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7170478290723219     
 Born           1   4.1906848632112602E-002
 Born           2   1.2154698748193707E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.430487088621751     
 Born           1   4.1906848632327215E-002
 Born           2   1.2154698746141734E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7164832309814431     
 Born           1   4.1906848632095400E-002
 Born           2   1.2154698747324286E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7173199432563111     
 Born           1   4.4209143709763601E-002
 Born           2   1.3595406128484838E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1177.8802543531360     
 Born           1   2.0352639472430534E-002
 Born           2   2.8651141070364907E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   108.38179331979387     
 Born           1   4.4209143709781441E-002
 Born           2   1.3595406128442061E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7170478290720599     
 Born           1   4.1906848632087566E-002
 Born           2   1.2154698748914253E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7164832309822859     
 Born           1   4.1906848632334889E-002
 Born           2   1.2154698746330776E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.430487088623977     
 Born           1   4.1906848632104046E-002
 Born           2   1.2154698747223703E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7173199432562329     
 Born           1   4.4209143709767619E-002
 Born           2   1.3595406128518985E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.429878988557116     
 Born           1   4.1906848632326535E-002
 Born           2   1.2154698746447882E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.430487088619016     
 Born           1   4.1906848632329879E-002
 Born           2   1.2154698746748237E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.430194284413076     
 Born           1   4.4209143709769146E-002
 Born           2   1.3595406128003035E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7170478290723219     
 Born           1   4.1906848632112602E-002
 Born           2   1.2154698748193707E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.430487088621751     
 Born           1   4.1906848632327215E-002
 Born           2   1.2154698746141734E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7164832309814431     
 Born           1   4.1906848632095400E-002
 Born           2   1.2154698747324286E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7173199432563111     
 Born           1   4.4209143709763601E-002
 Born           2   1.3595406128484838E-004
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   94.710044564714323     
 Born           1   1.9943651431640192E-002
 Born           2   2.7989880327838457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   104.42868246596916     
 Born           1   4.3894705695283101E-002
 Born           2   1.3488592707876394E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7030719153655918     
 Born           1   4.1610665420956601E-002
 Born           2   1.2059394120486362E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7025086568347980     
 Born           1   4.1610665421175239E-002
 Born           2   1.2059394120451490E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.402544091459006     
 Born           1   4.1610665420953583E-002
 Born           2   1.2059394120539684E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7033433515173293     
 Born           1   4.3894705695263922E-002
 Born           2   1.3488592705955440E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.401937438287209     
 Born           1   4.1610665421198435E-002
 Born           2   1.2059394118191508E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.402544091454061     
 Born           1   4.1610665421188714E-002
 Born           2   1.2059394119295626E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.402251949634540     
 Born           1   4.3894705695257705E-002
 Born           2   1.3488592705537082E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7030719153658591     
 Born           1   4.1610665420974399E-002
 Born           2   1.2059394120849138E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.402544091456804     
 Born           1   4.1610665421191635E-002
 Born           2   1.2059394118883412E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7025086568339489     
 Born           1   4.1610665420954124E-002
 Born           2   1.2059394121261614E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7033433515174101     
 Born           1   4.3894705695261868E-002
 Born           2   1.3488592703942104E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1164.5857522700385     
 Born           1   1.9943651431640192E-002
 Born           2   2.7989880327838457E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   104.42868246596916     
 Born           1   4.3894705695283101E-002
 Born           2   1.3488592707876394E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7030719153655918     
 Born           1   4.1610665420956601E-002
 Born           2   1.2059394120486362E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7025086568347980     
 Born           1   4.1610665421175239E-002
 Born           2   1.2059394120451490E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.402544091459006     
 Born           1   4.1610665420953583E-002
 Born           2   1.2059394120539684E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7033433515173293     
 Born           1   4.3894705695263922E-002
 Born           2   1.3488592705955440E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.401937438287209     
 Born           1   4.1610665421198435E-002
 Born           2   1.2059394118191508E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.402544091454061     
 Born           1   4.1610665421188714E-002
 Born           2   1.2059394119295626E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.402251949634540     
 Born           1   4.3894705695257705E-002
 Born           2   1.3488592705537082E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7030719153658591     
 Born           1   4.1610665420974399E-002
 Born           2   1.2059394120849138E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.402544091456804     
 Born           1   4.1610665421191635E-002
 Born           2   1.2059394118883412E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7025086568339489     
 Born           1   4.1610665420954124E-002
 Born           2   1.2059394121261614E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7033433515174101     
 Born           1   4.3894705695261868E-002
 Born           2   1.3488592703942104E-004
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   105.09392150964673     
 Born           1   1.9978817024564534E-002
 Born           2   2.8078393169208410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   106.00668447991779     
 Born           1   4.3950977032823559E-002
 Born           2   1.3521568034139571E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6867680273582444     
 Born           1   4.1661647879197329E-002
 Born           2   1.2088251223131371E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6862061460750768     
 Born           1   4.1661647879412171E-002
 Born           2   1.2088251226494529E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.369941170866086     
 Born           1   4.1661647879214565E-002
 Born           2   1.2088251223382363E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6870385952250295     
 Born           1   4.3950977032831517E-002
 Born           2   1.3521568032228492E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.369335493232253     
 Born           1   4.1661647879426035E-002
 Born           2   1.2088251224284668E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.369941170861150     
 Born           1   4.1661647879404878E-002
 Born           2   1.2088251226128631E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.369649538406978     
 Born           1   4.3950977032828950E-002
 Born           2   1.3521568031610765E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6867680273585064     
 Born           1   4.1661647879217723E-002
 Born           2   1.2088251222968614E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.369941170863891     
 Born           1   4.1661647879437047E-002
 Born           2   1.2088251223910182E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6862061460742472     
 Born           1   4.1661647879212567E-002
 Born           2   1.2088251223174373E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6870385952251112     
 Born           1   4.3950977032848317E-002
 Born           2   1.3521568031322229E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1162.2659151879682     
 Born           1   1.9978817024564534E-002
 Born           2   2.8078393169208410E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   106.00668447991779     
 Born           1   4.3950977032823559E-002
 Born           2   1.3521568034139571E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6867680273582444     
 Born           1   4.1661647879197329E-002
 Born           2   1.2088251223131371E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6862061460750768     
 Born           1   4.1661647879412171E-002
 Born           2   1.2088251226494529E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.369941170866086     
 Born           1   4.1661647879214565E-002
 Born           2   1.2088251223382363E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6870385952250295     
 Born           1   4.3950977032831517E-002
 Born           2   1.3521568032228492E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.369335493232253     
 Born           1   4.1661647879426035E-002
 Born           2   1.2088251224284668E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.369941170861150     
 Born           1   4.1661647879404878E-002
 Born           2   1.2088251226128631E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.369649538406978     
 Born           1   4.3950977032828950E-002
 Born           2   1.3521568031610765E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6867680273585064     
 Born           1   4.1661647879217723E-002
 Born           2   1.2088251222968614E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.369941170863891     
 Born           1   4.1661647879437047E-002
 Born           2   1.2088251223910182E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6862061460742472     
 Born           1   4.1661647879212567E-002
 Born           2   1.2088251223174373E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6870385952251112     
 Born           1   4.3950977032848317E-002
 Born           2   1.3521568031322229E-004
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   107.44545126086135     
 Born           1   2.0043291093766975E-002
 Born           2   2.8240209509431987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   108.91828798332737     
 Born           1   4.4054862491048660E-002
 Born           2   1.3581835681685051E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6577831808603856     
 Born           1   4.1755862367634976E-002
 Born           2   1.2141004283482434E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6572237488016466     
 Born           1   4.1755862367883825E-002
 Born           2   1.2141004282014021E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.311980121434006     
 Born           1   4.1755862367641589E-002
 Born           2   1.2141004283346820E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6580522054996125     
 Born           1   4.4054862491037301E-002
 Born           2   1.3581835683402991E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.311376180057055     
 Born           1   4.1755862367887690E-002
 Born           2   1.2141004283383466E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.311980121429086     
 Born           1   4.1755862367877893E-002
 Born           2   1.2141004283301435E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.311689395688452     
 Born           1   4.4054862491028253E-002
 Born           2   1.3581835684033577E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6577831808606485     
 Born           1   4.1755862367619669E-002
 Born           2   1.2141004284550373E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.311980121431818     
 Born           1   4.1755862367843566E-002
 Born           2   1.2141004284474956E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6572237488008188     
 Born           1   4.1755862367638473E-002
 Born           2   1.2141004283361937E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6580522054996925     
 Born           1   4.4054862491018122E-002
 Born           2   1.3581835684636692E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1158.1438495313930     
 Born           1   2.0043291093766975E-002
 Born           2   2.8240209509431987E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   108.91828798332737     
 Born           1   4.4054862491048660E-002
 Born           2   1.3581835681685051E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6577831808603856     
 Born           1   4.1755862367634976E-002
 Born           2   1.2141004283482434E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6572237488016466     
 Born           1   4.1755862367883825E-002
 Born           2   1.2141004282014021E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.311980121434006     
 Born           1   4.1755862367641589E-002
 Born           2   1.2141004283346820E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6580522054996125     
 Born           1   4.4054862491037301E-002
 Born           2   1.3581835683402991E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.311376180057055     
 Born           1   4.1755862367887690E-002
 Born           2   1.2141004283383466E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.311980121429086     
 Born           1   4.1755862367877893E-002
 Born           2   1.2141004283301435E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.311689395688452     
 Born           1   4.4054862491028253E-002
 Born           2   1.3581835684033577E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6577831808606485     
 Born           1   4.1755862367619669E-002
 Born           2   1.2141004284550373E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.311980121431818     
 Born           1   4.1755862367843566E-002
 Born           2   1.2141004284474956E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6572237488008188     
 Born           1   4.1755862367638473E-002
 Born           2   1.2141004283361937E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6580522054996925     
 Born           1   4.4054862491018122E-002
 Born           2   1.3581835684636692E-004
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   111.44853756443776     
 Born           1   2.0138969887977962E-002
 Born           2   2.8479559721947799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   113.29333446961381     
 Born           1   4.4210949386012645E-002
 Born           2   1.3671041559497389E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6166943546957304     
 Born           1   4.1897624208707490E-002
 Born           2   1.2219114338965305E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6161383962949900     
 Born           1   4.1897624208922173E-002
 Born           2   1.2219114338121937E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.229814746640990     
 Born           1   4.1897624208710266E-002
 Born           2   1.2219114338448276E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6169611925160101     
 Born           1   4.4210949386029930E-002
 Born           2   1.3671041558066803E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.229213270713100     
 Born           1   4.1897624208917510E-002
 Born           2   1.2219114337796218E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.229814746636098     
 Born           1   4.1897624208920459E-002
 Born           2   1.2219114337290327E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.229525308752246     
 Born           1   4.4210949386039998E-002
 Born           2   1.3671041556668947E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6166943546959862     
 Born           1   4.1897624208704902E-002
 Born           2   1.2219114338765427E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.229814746638830     
 Born           1   4.1897624208920320E-002
 Born           2   1.2219114338155867E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6161383962941827     
 Born           1   4.1897624208703292E-002
 Born           2   1.2219114338969761E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6169611925160901     
 Born           1   4.4210949386028986E-002
 Born           2   1.3671041556196373E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1152.2954092960549     
 Born           1   2.0138969887977962E-002
 Born           2   2.8479559721947799E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   113.29333446961381     
 Born           1   4.4210949386012645E-002
 Born           2   1.3671041559497389E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6166943546957304     
 Born           1   4.1897624208707490E-002
 Born           2   1.2219114338965305E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6161383962949900     
 Born           1   4.1897624208922173E-002
 Born           2   1.2219114338121937E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.229814746640990     
 Born           1   4.1897624208710266E-002
 Born           2   1.2219114338448276E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6169611925160101     
 Born           1   4.4210949386029930E-002
 Born           2   1.3671041558066803E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.229213270713100     
 Born           1   4.1897624208917510E-002
 Born           2   1.2219114337796218E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.229814746636098     
 Born           1   4.1897624208920459E-002
 Born           2   1.2219114337290327E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.229525308752246     
 Born           1   4.4210949386039998E-002
 Born           2   1.3671041556668947E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6166943546959862     
 Born           1   4.1897624208704902E-002
 Born           2   1.2219114338765427E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.229814746638830     
 Born           1   4.1897624208920320E-002
 Born           2   1.2219114338155867E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6161383962941827     
 Born           1   4.1897624208703292E-002
 Born           2   1.2219114338969761E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6169611925160901     
 Born           1   4.4210949386028986E-002
 Born           2   1.3671041556196373E-004
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   117.36748157690597     
 Born           1   2.0268076732929380E-002
 Born           2   2.8801906570853294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   119.32883981182032     
 Born           1   4.4425889898800537E-002
 Born           2   1.3791584650511330E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5643183091430561     
 Born           1   4.2093189351675914E-002
 Born           2   1.2324710514490116E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5637667813147909     
 Born           1   4.2093189351900269E-002
 Born           2   1.2324710514069671E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.125078344693948     
 Born           1   4.2093189351668614E-002
 Born           2   1.2324710512642763E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5645823608322642     
 Born           1   4.4425889898830409E-002
 Born           2   1.3791584649843123E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.124480018147537     
 Born           1   4.2093189351902406E-002
 Born           2   1.2324710514196257E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.125078344689086     
 Born           1   4.2093189351902295E-002
 Born           2   1.2324710513763703E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.124790552546639     
 Born           1   4.4425889898832283E-002
 Born           2   1.3791584649501163E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5643183091433119     
 Born           1   4.2093189351690187E-002
 Born           2   1.2324710513232583E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.125078344691813     
 Born           1   4.2093189351887120E-002
 Born           2   1.2324710516283387E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5637667813140075     
 Born           1   4.2093189351679029E-002
 Born           2   1.2324710515366626E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5645823608323379     
 Born           1   4.4425889898801571E-002
 Born           2   1.3791584650317342E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1144.8032233223737     
 Born           1   2.0268076732929380E-002
 Born           2   2.8801906570853294E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   119.32883981182032     
 Born           1   4.4425889898800537E-002
 Born           2   1.3791584650511330E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5643183091430561     
 Born           1   4.2093189351675914E-002
 Born           2   1.2324710514490116E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5637667813147909     
 Born           1   4.2093189351900269E-002
 Born           2   1.2324710514069671E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.125078344693948     
 Born           1   4.2093189351668614E-002
 Born           2   1.2324710512642763E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5645823608322642     
 Born           1   4.4425889898830409E-002
 Born           2   1.3791584649843123E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.124480018147537     
 Born           1   4.2093189351902406E-002
 Born           2   1.2324710514196257E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.125078344689086     
 Born           1   4.2093189351902295E-002
 Born           2   1.2324710513763703E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.124790552546639     
 Born           1   4.4425889898832283E-002
 Born           2   1.3791584649501163E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5643183091433119     
 Born           1   4.2093189351690187E-002
 Born           2   1.2324710513232583E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.125078344691813     
 Born           1   4.2093189351887120E-002
 Born           2   1.2324710516283387E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5637667813140075     
 Born           1   4.2093189351679029E-002
 Born           2   1.2324710515366626E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5645823608323379     
 Born           1   4.4425889898801571E-002
 Born           2   1.3791584650317342E-004
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   125.54475042283751     
 Born           1   2.0432403971835086E-002
 Born           2   2.9212966984682605E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   127.29987798600499     
 Born           1   4.4708475071904639E-002
 Born           2   1.3946668693441783E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5374319350198551     
 Born           1   4.2350820227148075E-002
 Born           2   1.2460635031245017E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5011319051007552     
 Born           1   4.2350820227388411E-002
 Born           2   1.2460635029528557E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.082322668093395     
 Born           1   4.2350820227166776E-002
 Born           2   1.2460635028295705E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5448907440769828     
 Born           1   4.4708475071931333E-002
 Born           2   1.3946668690818467E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.999222252789828     
 Born           1   4.2350820227397702E-002
 Born           2   1.2460635029991162E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.082322668085395     
 Born           1   4.2350820227397265E-002
 Born           2   1.2460635029183285E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.999530985495140     
 Born           1   4.4708475071913431E-002
 Born           2   1.3946668691819432E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5374319350201011     
 Born           1   4.2350820227167393E-002
 Born           2   1.2460635028096852E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.082322668095697     
 Born           1   4.2350820227395579E-002
 Born           2   1.2460635029971250E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5011319050999923     
 Born           1   4.2350820227157346E-002
 Born           2   1.2460635030542031E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5448907440773239     
 Born           1   4.4708475071906256E-002
 Born           2   1.3946668689787249E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1135.7176253693322     
 Born           1   2.0432403971835086E-002
 Born           2   2.9212966984682605E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   127.29987798600499     
 Born           1   4.4708475071904639E-002
 Born           2   1.3946668693441783E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5374319350198551     
 Born           1   4.2350820227148075E-002
 Born           2   1.2460635031245017E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5011319051007552     
 Born           1   4.2350820227388411E-002
 Born           2   1.2460635029528557E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.082322668093395     
 Born           1   4.2350820227166776E-002
 Born           2   1.2460635028295705E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5448907440769828     
 Born           1   4.4708475071931333E-002
 Born           2   1.3946668690818467E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.999222252789828     
 Born           1   4.2350820227397702E-002
 Born           2   1.2460635029991162E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.082322668085395     
 Born           1   4.2350820227397265E-002
 Born           2   1.2460635029183285E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.999530985495140     
 Born           1   4.4708475071913431E-002
 Born           2   1.3946668691819432E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5374319350201011     
 Born           1   4.2350820227167393E-002
 Born           2   1.2460635028096852E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.082322668095697     
 Born           1   4.2350820227395579E-002
 Born           2   1.2460635029971250E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5011319050999923     
 Born           1   4.2350820227157346E-002
 Born           2   1.2460635030542031E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5448907440773239     
 Born           1   4.4708475071906256E-002
 Born           2   1.3946668689787249E-004
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   136.41320383521119     
 Born           1   2.0631877977394374E-002
 Born           2   2.9716722513467686E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   137.57050123455065     
 Born           1   4.5069701265773740E-002
 Born           2   1.4140354524520225E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5514028107190727     
 Born           1   4.2680844023508024E-002
 Born           2   1.2630488717938905E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4294239122694830     
 Born           1   4.2680844023768386E-002
 Born           2   1.2630488715606133E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.110336097472288     
 Born           1   4.2680844023499996E-002
 Born           2   1.2630488718974519E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5589332986343019     
 Born           1   4.5069701265790033E-002
 Born           2   1.4140354524110887E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.855820057142104     
 Born           1   4.2680844023772813E-002
 Born           2   1.2630488715510130E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.110336097464238     
 Born           1   4.2680844023766179E-002
 Born           2   1.2630488715597747E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.856126723141282     
 Born           1   4.5069701265792086E-002
 Born           2   1.4140354524494730E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5514028107193107     
 Born           1   4.2680844023512819E-002
 Born           2   1.2630488715218149E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.110336097474640     
 Born           1   4.2680844023752308E-002
 Born           2   1.2630488717155648E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4294239122687378     
 Born           1   4.2680844023521118E-002
 Born           2   1.2630488716900340E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5589332986346474     
 Born           1   4.5069701265792593E-002
 Born           2   1.4140354524378972E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1124.9926335490445     
 Born           1   2.0631877977394374E-002
 Born           2   2.9716722513467686E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   137.57050123455065     
 Born           1   4.5069701265773740E-002
 Born           2   1.4140354524520225E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5514028107190727     
 Born           1   4.2680844023508024E-002
 Born           2   1.2630488717938905E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4294239122694830     
 Born           1   4.2680844023768386E-002
 Born           2   1.2630488715606133E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.110336097472288     
 Born           1   4.2680844023499996E-002
 Born           2   1.2630488718974519E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5589332986343019     
 Born           1   4.5069701265790033E-002
 Born           2   1.4140354524110887E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.855820057142104     
 Born           1   4.2680844023772813E-002
 Born           2   1.2630488715510130E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.110336097464238     
 Born           1   4.2680844023766179E-002
 Born           2   1.2630488715597747E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.856126723141282     
 Born           1   4.5069701265792086E-002
 Born           2   1.4140354524494730E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5514028107193107     
 Born           1   4.2680844023512819E-002
 Born           2   1.2630488715218149E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.110336097474640     
 Born           1   4.2680844023752308E-002
 Born           2   1.2630488717155648E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4294239122687378     
 Born           1   4.2680844023521118E-002
 Born           2   1.2630488716900340E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5589332986346474     
 Born           1   4.5069701265792593E-002
 Born           2   1.4140354524378972E-004
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   150.50189963692827     
 Born           1   2.0861949170359214E-002
 Born           2   3.0311606075608373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   150.59927926714198     
 Born           1   4.5522828615064584E-002
 Born           2   1.4377616860555546E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5712688616421824     
 Born           1   4.3095702387722944E-002
 Born           2   1.2838680168073373E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3499483474668024     
 Born           1   4.3095702387962613E-002
 Born           2   1.2838680166458663E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.150157243977604     
 Born           1   4.3095702387744850E-002
 Born           2   1.2838680166618569E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5788883953209272     
 Born           1   4.5522828615073931E-002
 Born           2   1.4377616860936548E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.696884289835337     
 Born           1   4.3095702387956729E-002
 Born           2   1.2838680167396471E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.150157243969511     
 Born           1   4.3095702387972494E-002
 Born           2   1.2838680166163269E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.697188660628717     
 Born           1   4.5522828615073591E-002
 Born           2   1.4377616861993651E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5712688616424204     
 Born           1   4.3095702387725310E-002
 Born           2   1.2838680168174153E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.150157243979992     
 Born           1   4.3095702387975936E-002
 Born           2   1.2838680166681312E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3499483474660963     
 Born           1   4.3095702387727669E-002
 Born           2   1.2838680167528854E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5788883953212762     
 Born           1   4.5522828615069774E-002
 Born           2   1.4377616861640572E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1112.3817351699943     
 Born           1   2.0861949170359214E-002
 Born           2   3.0311606075608373E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   150.59927926714198     
 Born           1   4.5522828615064584E-002
 Born           2   1.4377616860555546E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5712688616421824     
 Born           1   4.3095702387722944E-002
 Born           2   1.2838680168073373E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3499483474668024     
 Born           1   4.3095702387962613E-002
 Born           2   1.2838680166458663E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.150157243977604     
 Born           1   4.3095702387744850E-002
 Born           2   1.2838680166618569E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5788883953209272     
 Born           1   4.5522828615073931E-002
 Born           2   1.4377616860936548E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.696884289835337     
 Born           1   4.3095702387956729E-002
 Born           2   1.2838680167396471E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.150157243969511     
 Born           1   4.3095702387972494E-002
 Born           2   1.2838680166163269E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.697188660628717     
 Born           1   4.5522828615073591E-002
 Born           2   1.4377616861993651E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5712688616424204     
 Born           1   4.3095702387725310E-002
 Born           2   1.2838680168174153E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.150157243979992     
 Born           1   4.3095702387975936E-002
 Born           2   1.2838680166681312E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3499483474660963     
 Born           1   4.3095702387727669E-002
 Born           2   1.2838680167528854E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5788883953212762     
 Born           1   4.5522828615069774E-002
 Born           2   1.4377616861640572E-004
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   168.42011145189963     
 Born           1   2.1109006127398220E-002
 Born           2   3.0983487739918140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   166.92577437187757     
 Born           1   4.6083402930544415E-002
 Born           2   1.4664395961899954E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5986233011988160     
 Born           1   4.3609965596234701E-002
 Born           2   1.3090470072742492E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2640565192467879     
 Born           1   4.3609965596496304E-002
 Born           2   1.3090470072362143E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.204975243025206     
 Born           1   4.3609965596224938E-002
 Born           2   1.3090470072590240E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6063519561915616     
 Born           1   4.6083402930516444E-002
 Born           2   1.4664395964229067E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.525117334674226     
 Born           1   4.3609965596493681E-002
 Born           2   1.3090470072647103E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.204975243017035     
 Born           1   4.3609965596492273E-002
 Born           2   1.3090470072402041E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.525419219119783     
 Born           1   4.6083402930532737E-002
 Born           2   1.4664395964033517E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5986233011990549     
 Born           1   4.3609965596220698E-002
 Born           2   1.3090470073035755E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.204975243027647     
 Born           1   4.3609965596478076E-002
 Born           2   1.3090470072708543E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2640565192461137     
 Born           1   4.3609965596243770E-002
 Born           2   1.3090470071164294E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6063519561919168     
 Born           1   4.6083402930534048E-002
 Born           2   1.4664395963660256E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1097.2736205658093     
 Born           1   2.1109006127398220E-002
 Born           2   3.0983487739918140E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   166.92577437187757     
 Born           1   4.6083402930544415E-002
 Born           2   1.4664395961899954E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5986233011988160     
 Born           1   4.3609965596234701E-002
 Born           2   1.3090470072742492E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2640565192467879     
 Born           1   4.3609965596496304E-002
 Born           2   1.3090470072362143E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.204975243025206     
 Born           1   4.3609965596224938E-002
 Born           2   1.3090470072590240E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6063519561915616     
 Born           1   4.6083402930516444E-002
 Born           2   1.4664395964229067E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.525117334674226     
 Born           1   4.3609965596493681E-002
 Born           2   1.3090470072647103E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.204975243017035     
 Born           1   4.3609965596492273E-002
 Born           2   1.3090470072402041E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.525419219119783     
 Born           1   4.6083402930532737E-002
 Born           2   1.4664395964033517E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5986233011990549     
 Born           1   4.3609965596220698E-002
 Born           2   1.3090470073035755E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.204975243027647     
 Born           1   4.3609965596478076E-002
 Born           2   1.3090470072708543E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2640565192461137     
 Born           1   4.3609965596243770E-002
 Born           2   1.3090470071164294E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6063519561919168     
 Born           1   4.6083402930534048E-002
 Born           2   1.4664395963660256E-004
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   190.78700303321887     
 Born           1   2.1342778148865288E-002
 Born           2   3.1693515231477962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   187.10910457608992     
 Born           1   4.6769185357409884E-002
 Born           2   1.5007624568427286E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6352344925584532     
 Born           1   4.4240258789035813E-002
 Born           2   1.3391993284945453E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1730490853413382     
 Born           1   4.4240258789301670E-002
 Born           2   1.3391993284456887E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.278329928816868     
 Born           1   4.4240258789021047E-002
 Born           2   1.3391993285493325E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6430954523416483     
 Born           1   4.6769185357431693E-002
 Born           2   1.5007624567936728E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.343120310154459     
 Born           1   4.4240258789300102E-002
 Born           2   1.3391993283987357E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.278329928808596     
 Born           1   4.4240258789298652E-002
 Born           2   1.3391993284659197E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.343419550970790     
 Born           1   4.6769185357435940E-002
 Born           2   1.5007624567426735E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6352344925586966     
 Born           1   4.4240258789063402E-002
 Born           2   1.3391993283368291E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.278329928819373     
 Born           1   4.4240258789303273E-002
 Born           2   1.3391993283972759E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1730490853406943     
 Born           1   4.4240258789030054E-002
 Born           2   1.3391993285699166E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6430954523419921     
 Born           1   4.6769185357422305E-002
 Born           2   1.5007624569322918E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1078.4514074767235     
 Born           1   2.1342778148865288E-002
 Born           2   3.1693515231477962E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   187.10910457608992     
 Born           1   4.6769185357409884E-002
 Born           2   1.5007624568427286E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6352344925584532     
 Born           1   4.4240258789035813E-002
 Born           2   1.3391993284945453E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1730490853413382     
 Born           1   4.4240258789301670E-002
 Born           2   1.3391993284456887E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.278329928816868     
 Born           1   4.4240258789021047E-002
 Born           2   1.3391993285493325E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6430954523416483     
 Born           1   4.6769185357431693E-002
 Born           2   1.5007624567936728E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.343120310154459     
 Born           1   4.4240258789300102E-002
 Born           2   1.3391993283987357E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.278329928808596     
 Born           1   4.4240258789298652E-002
 Born           2   1.3391993284659197E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.343419550970790     
 Born           1   4.6769185357435940E-002
 Born           2   1.5007624567426735E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6352344925586966     
 Born           1   4.4240258789063402E-002
 Born           2   1.3391993283368291E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.278329928819373     
 Born           1   4.4240258789303273E-002
 Born           2   1.3391993283972759E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1730490853406943     
 Born           1   4.4240258789030054E-002
 Born           2   1.3391993285699166E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6430954523419921     
 Born           1   4.6769185357422305E-002
 Born           2   1.5007624569322918E-004
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   218.04868929415431     
 Born           1   2.1505129842319417E-002
 Born           2   3.2359170924639039E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   211.56671434265971     
 Born           1   4.7599889039907917E-002
 Born           2   1.5415193615899125E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6829975635473584     
 Born           1   4.5005005605487688E-002
 Born           2   1.3750226168751729E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0780384995070138     
 Born           1   4.5005005605761449E-002
 Born           2   1.3750226167813547E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.374015023053740     
 Born           1   4.5005005605502656E-002
 Born           2   1.3750226166839812E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6910174777279181     
 Born           1   4.7599889039922301E-002
 Born           2   1.5415193616658498E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.153118030794589     
 Born           1   4.5005005605751214E-002
 Born           2   1.3750226168494334E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.374015023045345     
 Born           1   4.5005005605762434E-002
 Born           2   1.3750226167551609E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.153414493974633     
 Born           1   4.7599889039908784E-002
 Born           2   1.5415193615831346E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6829975635476009     
 Born           1   4.5005005605514320E-002
 Born           2   1.3750226167162015E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.374015023056332     
 Born           1   4.5005005605755467E-002
 Born           2   1.3750226166924873E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0780384995063956     
 Born           1   4.5005005605500456E-002
 Born           2   1.3750226165809568E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6910174777282840     
 Born           1   4.7599889039898508E-002
 Born           2   1.5415193615658489E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1053.7967730602040     
 Born           1   2.1505129842319417E-002
 Born           2   3.2359170924639039E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   211.56671434265971     
 Born           1   4.7599889039907917E-002
 Born           2   1.5415193615899125E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6829975635473584     
 Born           1   4.5005005605487688E-002
 Born           2   1.3750226168751729E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0780384995070138     
 Born           1   4.5005005605761449E-002
 Born           2   1.3750226167813547E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.374015023053740     
 Born           1   4.5005005605502656E-002
 Born           2   1.3750226166839812E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6910174777279181     
 Born           1   4.7599889039922301E-002
 Born           2   1.5415193616658498E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.153118030794589     
 Born           1   4.5005005605751214E-002
 Born           2   1.3750226168494334E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.374015023045345     
 Born           1   4.5005005605762434E-002
 Born           2   1.3750226167551609E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.153414493974633     
 Born           1   4.7599889039908784E-002
 Born           2   1.5415193615831346E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6829975635476009     
 Born           1   4.5005005605514320E-002
 Born           2   1.3750226167162015E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.374015023056332     
 Born           1   4.5005005605755467E-002
 Born           2   1.3750226166924873E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0780384995063956     
 Born           1   4.5005005605500456E-002
 Born           2   1.3750226165809568E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6910174777282840     
 Born           1   4.7599889039898508E-002
 Born           2   1.5415193615658489E-004
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   250.10733221865041     
 Born           1   2.1497479607244730E-002
 Born           2   3.2830810561297738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   240.24603801996145     
 Born           1   4.8596547436256306E-002
 Born           2   1.5895791446441808E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7438453470847337     
 Born           1   4.5923824693243062E-002
 Born           2   1.4172841398532517E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9797499633110123     
 Born           1   4.5923824693511549E-002
 Born           2   1.4172841399439178E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.495899910615414     
 Born           1   4.5923824693234541E-002
 Born           2   1.4172841399438655E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7520545844163937     
 Born           1   4.8596547436270544E-002
 Born           2   1.5895791448130065E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9577157072404052     
 Born           1   4.5923824693513006E-002
 Born           2   1.4172841400322705E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.495899910606873     
 Born           1   4.5923824693520840E-002
 Born           2   1.4172841399284655E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9568545753656270     
 Born           1   4.8596547436264480E-002
 Born           2   1.5895791447930499E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7438453470849842     
 Born           1   4.5923824693259216E-002
 Born           2   1.4172841398055975E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.495899910618085     
 Born           1   4.5923824693537549E-002
 Born           2   1.4172841398163774E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9797499633104279     
 Born           1   4.5923824693253595E-002
 Born           2   1.4172841397713085E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7520545844167499     
 Born           1   4.8596547436263550E-002
 Born           2   1.5895791447794486E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1020.0910731669883     
 Born           1   2.1497479607244730E-002
 Born           2   3.2830810561297738E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   240.24603801996145     
 Born           1   4.8596547436256306E-002
 Born           2   1.5895791446441808E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7438453470847337     
 Born           1   4.5923824693243062E-002
 Born           2   1.4172841398532517E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9797499633110123     
 Born           1   4.5923824693511549E-002
 Born           2   1.4172841399439178E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.495899910615414     
 Born           1   4.5923824693234541E-002
 Born           2   1.4172841399438655E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7520545844163937     
 Born           1   4.8596547436270544E-002
 Born           2   1.5895791448130065E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.9577157072404052     
 Born           1   4.5923824693513006E-002
 Born           2   1.4172841400322705E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.495899910606873     
 Born           1   4.5923824693520840E-002
 Born           2   1.4172841399284655E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.9568545753656270     
 Born           1   4.8596547436264480E-002
 Born           2   1.5895791447930499E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7438453470849842     
 Born           1   4.5923824693259216E-002
 Born           2   1.4172841398055975E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.495899910618085     
 Born           1   4.5923824693537549E-002
 Born           2   1.4172841398163774E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9797499633104279     
 Born           1   4.5923824693253595E-002
 Born           2   1.4172841397713085E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7520545844167499     
 Born           1   4.8596547436263550E-002
 Born           2   1.5895791447794486E-004
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   285.75029300241584     
 Born           1   2.1177102920989319E-002
 Born           2   3.2878499425962506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   272.11795002285305     
 Born           1   4.9780220318961406E-002
 Born           2   1.6458504584211179E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8195896275538077     
 Born           1   4.7016303666847961E-002
 Born           2   1.4667850980881148E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0431571435034206     
 Born           1   4.7016303667154043E-002
 Born           2   1.4667850979912625E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.647611911112719     
 Born           1   4.7016303666858994E-002
 Born           2   1.4667850980035096E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8280223077697508     
 Born           1   4.9780220318962919E-002
 Born           2   1.6458504585967865E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.089168168724367     
 Born           1   4.7016303667149213E-002
 Born           2   1.4667850978979853E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.647611911103995     
 Born           1   4.7016303667160413E-002
 Born           2   1.4667850978755838E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.083254620405960     
 Born           1   4.9780220318974756E-002
 Born           2   1.6458504584450508E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8195896275540582     
 Born           1   4.7016303666866717E-002
 Born           2   1.4667850978634299E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.647611911115467     
 Born           1   4.7016303667141532E-002
 Born           2   1.4667850980120355E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0431571434962885     
 Born           1   4.7016303666856510E-002
 Born           2   1.4667850979254384E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8280223077701043     
 Born           1   4.9780220318957041E-002
 Born           2   1.6458504586035162E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   973.35012715956759     
 Born           1   2.1177102920989319E-002
 Born           2   3.2878499425962506E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   272.11795002285305     
 Born           1   4.9780220318961406E-002
 Born           2   1.6458504584211179E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8195896275538077     
 Born           1   4.7016303666847961E-002
 Born           2   1.4667850980881148E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0431571435034206     
 Born           1   4.7016303667154043E-002
 Born           2   1.4667850979912625E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.647611911112719     
 Born           1   4.7016303666858994E-002
 Born           2   1.4667850980035096E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8280223077697508     
 Born           1   4.9780220318962919E-002
 Born           2   1.6458504585967865E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.089168168724367     
 Born           1   4.7016303667149213E-002
 Born           2   1.4667850978979853E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.647611911103995     
 Born           1   4.7016303667160413E-002
 Born           2   1.4667850978755838E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.083254620405960     
 Born           1   4.9780220318974756E-002
 Born           2   1.6458504584450508E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8195896275540582     
 Born           1   4.7016303666866717E-002
 Born           2   1.4667850978634299E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.647611911115467     
 Born           1   4.7016303667141532E-002
 Born           2   1.4667850980120355E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0431571434962885     
 Born           1   4.7016303666856510E-002
 Born           2   1.4667850979254384E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8280223077701043     
 Born           1   4.9780220318957041E-002
 Born           2   1.6458504586035162E-004
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   322.17525278115045     
 Born           1   2.0384571752506311E-002
 Born           2   3.2225173730800264E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   304.73758954790742     
 Born           1   5.1169567531448322E-002
 Born           2   1.7111996376771482E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9116477319925433     
 Born           1   4.8299710918187050E-002
 Born           2   1.5242874890400611E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1229670641270513     
 Born           1   4.8299710918480440E-002
 Born           2   1.5242874891072166E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.831989040867931     
 Born           1   4.8299710918174810E-002
 Born           2   1.5242874889834316E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9203413372427800     
 Born           1   5.1169567531440634E-002
 Born           2   1.7111996378807369E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.248919991626622     
 Born           1   4.8299710918499883E-002
 Born           2   1.5242874889071796E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.831989040859021     
 Born           1   4.8299710918487206E-002
 Born           2   1.5242874890300328E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.242791352828402     
 Born           1   5.1169567531445199E-002
 Born           2   1.7111996379075029E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9116477319928036     
 Born           1   4.8299710918165775E-002
 Born           2   1.5242874890999787E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.831989040870823     
 Born           1   4.8299710918496067E-002
 Born           2   1.5242874889099254E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1229670641196385     
 Born           1   4.8299710918191983E-002
 Born           2   1.5242874889655374E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9203413372431415     
 Born           1   5.1169567531441806E-002
 Born           2   1.7111996380192698E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   910.40205850928669     
 Born           1   2.0384571752506311E-002
 Born           2   3.2225173730800264E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   304.73758954790742     
 Born           1   5.1169567531448322E-002
 Born           2   1.7111996376771482E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.9116477319925433     
 Born           1   4.8299710918187050E-002
 Born           2   1.5242874890400611E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1229670641270513     
 Born           1   4.8299710918480440E-002
 Born           2   1.5242874891072166E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.831989040867931     
 Born           1   4.8299710918174810E-002
 Born           2   1.5242874889834316E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.9203413372427800     
 Born           1   5.1169567531440634E-002
 Born           2   1.7111996378807369E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.248919991626622     
 Born           1   4.8299710918499883E-002
 Born           2   1.5242874889071796E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.831989040859021     
 Born           1   4.8299710918487206E-002
 Born           2   1.5242874890300328E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.242791352828402     
 Born           1   5.1169567531445199E-002
 Born           2   1.7111996379075029E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.9116477319928036     
 Born           1   4.8299710918165775E-002
 Born           2   1.5242874890999787E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.831989040870823     
 Born           1   4.8299710918496067E-002
 Born           2   1.5242874889099254E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1229670641196385     
 Born           1   4.8299710918191983E-002
 Born           2   1.5242874889655374E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.9203413372431415     
 Born           1   5.1169567531441806E-002
 Born           2   1.7111996380192698E-004
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   355.22492514030671     
 Born           1   1.9020599774195186E-002
 Born           2   3.0662419811950759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   334.53479301358283     
 Born           1   5.2776592190060929E-002
 Born           2   1.7862981842400036E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0205904083876751     
 Born           1   4.9784993335869922E-002
 Born           2   1.5903786421568911E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2174128062692429     
 Born           1   4.9784993336187959E-002
 Born           2   1.5903786422121591E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.050175025639325     
 Born           1   4.9784993335861033E-002
 Born           2   1.5903786423364965E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0295846508174309     
 Born           1   5.2776592190038198E-002
 Born           2   1.7862981844573764E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.437962334140515     
 Born           1   4.9784993336195300E-002
 Born           2   1.5903786421318474E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.050175025630166     
 Born           1   4.9784993336189243E-002
 Born           2   1.5903786421055514E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.431586768997816     
 Born           1   5.2776592190041952E-002
 Born           2   1.7862981845128935E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0205904083879354     
 Born           1   4.9784993335837656E-002
 Born           2   1.5903786423540392E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.050175025642334     
 Born           1   4.9784993336177141E-002
 Born           2   1.5903786422907489E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2174128062614704     
 Born           1   4.9784993335865356E-002
 Born           2   1.5903786422285937E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0295846508177968     
 Born           1   5.2776592190054698E-002
 Born           2   1.7862981844222255E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   831.85192273822156     
 Born           1   1.9020599774195186E-002
 Born           2   3.0662419811950759E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   334.53479301358283     
 Born           1   5.2776592190060929E-002
 Born           2   1.7862981842400036E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.0205904083876751     
 Born           1   4.9784993335869922E-002
 Born           2   1.5903786421568911E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2174128062692429     
 Born           1   4.9784993336187959E-002
 Born           2   1.5903786422121591E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.050175025639325     
 Born           1   4.9784993335861033E-002
 Born           2   1.5903786423364965E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.0295846508174309     
 Born           1   5.2776592190038198E-002
 Born           2   1.7862981844573764E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.437962334140515     
 Born           1   4.9784993336195300E-002
 Born           2   1.5903786421318474E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.050175025630166     
 Born           1   4.9784993336189243E-002
 Born           2   1.5903786421055514E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.431586768997816     
 Born           1   5.2776592190041952E-002
 Born           2   1.7862981845128935E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.0205904083879354     
 Born           1   4.9784993335837656E-002
 Born           2   1.5903786423540392E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.050175025642334     
 Born           1   4.9784993336177141E-002
 Born           2   1.5903786422907489E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2174128062614704     
 Born           1   4.9784993335865356E-002
 Born           2   1.5903786422285937E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.0295846508177968     
 Born           1   5.2776592190054698E-002
 Born           2   1.7862981844222255E-004
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   380.95602706899138     
 Born           1   1.7137930099420440E-002
 Born           2   2.8206674749144837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   358.03839303006362     
 Born           1   5.4599645337459403E-002
 Born           2   1.8713614357811610E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1454334993934765     
 Born           1   5.1470214891014637E-002
 Born           2   1.6652395008367771E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3256418359860218     
 Born           1   5.1470214891361138E-002
 Born           2   1.6652395010268077E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.300201417779705     
 Born           1   5.1470214891014110E-002
 Born           2   1.6652395009697423E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1547679584424264     
 Born           1   5.4599645337466016E-002
 Born           2   1.8713614356216456E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.654590523899964     
 Born           1   5.1470214891368687E-002
 Born           2   1.6652395010036198E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.300201417770277     
 Born           1   5.1470214891365579E-002
 Born           2   1.6652395007681070E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.647935933552457     
 Born           1   5.4599645337468375E-002
 Born           2   1.8713614358249788E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1454334993937358     
 Born           1   5.1470214891025275E-002
 Born           2   1.6652395011461791E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.300201417782874     
 Born           1   5.1470214891369472E-002
 Born           2   1.6652395009330272E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3256418359778745     
 Born           1   5.1470214891024588E-002
 Born           2   1.6652395009290061E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1547679584428074     
 Born           1   5.4599645337469811E-002
 Born           2   1.8713614358033839E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   744.39505993363809     
 Born           1   1.7137930099420440E-002
 Born           2   2.8206674749144837E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   358.03839303006362     
 Born           1   5.4599645337459403E-002
 Born           2   1.8713614357811610E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.1454334993934765     
 Born           1   5.1470214891014637E-002
 Born           2   1.6652395008367771E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3256418359860218     
 Born           1   5.1470214891361138E-002
 Born           2   1.6652395010268077E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.300201417779705     
 Born           1   5.1470214891014110E-002
 Born           2   1.6652395009697423E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.1547679584424264     
 Born           1   5.4599645337466016E-002
 Born           2   1.8713614356216456E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.654590523899964     
 Born           1   5.1470214891368687E-002
 Born           2   1.6652395010036198E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.300201417770277     
 Born           1   5.1470214891365579E-002
 Born           2   1.6652395007681070E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.647935933552457     
 Born           1   5.4599645337468375E-002
 Born           2   1.8713614358249788E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.1454334993937358     
 Born           1   5.1470214891025275E-002
 Born           2   1.6652395011461791E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.300201417782874     
 Born           1   5.1470214891369472E-002
 Born           2   1.6652395009330272E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3256418359778745     
 Born           1   5.1470214891024588E-002
 Born           2   1.6652395009290061E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.1547679584428074     
 Born           1   5.4599645337469811E-002
 Born           2   1.8713614358033839E-004
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   397.74196697224841     
 Born           1   1.4953250603744653E-002
 Born           2   2.5145268498444087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   373.82135004788989     
 Born           1   5.6612835886521537E-002
 Born           2   1.9657378045176741E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2826144347841515     
 Born           1   5.3330645566875660E-002
 Born           2   1.7482809556935080E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4445670820296064     
 Born           1   5.3330645567202940E-002
 Born           2   1.7482809559011991E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.574938707102106     
 Born           1   5.3330645566867264E-002
 Born           2   1.7482809556739783E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2923243204358767     
 Born           1   5.6612835886549549E-002
 Born           2   1.9657378044948235E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.892629157776600     
 Born           1   5.3330645567211621E-002
 Born           2   1.7482809558459433E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.574938707092386     
 Born           1   5.3330645567201469E-002
 Born           2   1.7482809558815968E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.885666284471402     
 Born           1   5.6612835886551270E-002
 Born           2   1.9657378044493580E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2826144347844197     
 Born           1   5.3330645566848252E-002
 Born           2   1.7482809559981355E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.574938707105460     
 Born           1   5.3330645567224381E-002
 Born           2   1.7482809557007207E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4445670820210568     
 Born           1   5.3330645566866154E-002
 Born           2   1.7482809558278130E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2923243204362773     
 Born           1   5.6612835886540765E-002
 Born           2   1.9657378044681797E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   659.45665380814046     
 Born           1   1.4953250603744653E-002
 Born           2   2.5145268498444087E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   373.82135004788989     
 Born           1   5.6612835886521537E-002
 Born           2   1.9657378045176741E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.2826144347841515     
 Born           1   5.3330645566875660E-002
 Born           2   1.7482809556935080E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4445670820296064     
 Born           1   5.3330645567202940E-002
 Born           2   1.7482809559011991E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.574938707102106     
 Born           1   5.3330645566867264E-002
 Born           2   1.7482809556739783E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.2923243204358767     
 Born           1   5.6612835886549549E-002
 Born           2   1.9657378044948235E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.892629157776600     
 Born           1   5.3330645567211621E-002
 Born           2   1.7482809558459433E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.574938707092386     
 Born           1   5.3330645567201469E-002
 Born           2   1.7482809558815968E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.885666284471402     
 Born           1   5.6612835886551270E-002
 Born           2   1.9657378044493580E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.2826144347844197     
 Born           1   5.3330645566848252E-002
 Born           2   1.7482809559981355E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.574938707105460     
 Born           1   5.3330645567224381E-002
 Born           2   1.7482809557007207E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4445670820210568     
 Born           1   5.3330645566866154E-002
 Born           2   1.7482809558278130E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.2923243204362773     
 Born           1   5.6612835886540765E-002
 Born           2   1.9657378044681797E-004
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   406.68660116143678     
 Born           1   1.2743812599181767E-002
 Born           2   2.1894209545828484E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   382.78387404855687     
 Born           1   5.8751882893292702E-002
 Born           2   2.0673358438321983E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4247028997547595     
 Born           1   5.5305555503094669E-002
 Born           2   1.8376374193867340E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5677494550733826     
 Born           1   5.5305555503482179E-002
 Born           2   1.8376374194189389E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.859515133915243     
 Born           1   5.5305555503086856E-002
 Born           2   1.8376374194516664E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4348122921896076     
 Born           1   5.8751882893283244E-002
 Born           2   2.0673358438138230E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.139196032252357     
 Born           1   5.5305555503474907E-002
 Born           2   1.8376374194924223E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.859515133905241     
 Born           1   5.5305555503482637E-002
 Born           2   1.8376374194942779E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.131903507364484     
 Born           1   5.8751882893292487E-002
 Born           2   2.0673358437657861E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4247028997550375     
 Born           1   5.5305555503091346E-002
 Born           2   1.8376374195364119E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.859515133918750     
 Born           1   5.5305555503473922E-002
 Born           2   1.8376374195105025E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5677494550643898     
 Born           1   5.5305555503105237E-002
 Born           2   1.8376374194581041E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4348122921899984     
 Born           1   5.8751882893294312E-002
 Born           2   2.0673358437483182E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   585.56737616742828     
 Born           1   1.2743812599181767E-002
 Born           2   2.1894209545828484E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   382.78387404855687     
 Born           1   5.8751882893292702E-002
 Born           2   2.0673358438321983E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.4247028997547595     
 Born           1   5.5305555503094669E-002
 Born           2   1.8376374193867340E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5677494550733826     
 Born           1   5.5305555503482179E-002
 Born           2   1.8376374194189389E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.859515133915243     
 Born           1   5.5305555503086856E-002
 Born           2   1.8376374194516664E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.4348122921896076     
 Born           1   5.8751882893283244E-002
 Born           2   2.0673358438138230E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.139196032252357     
 Born           1   5.5305555503474907E-002
 Born           2   1.8376374194924223E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.859515133905241     
 Born           1   5.5305555503482637E-002
 Born           2   1.8376374194942779E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.131903507364484     
 Born           1   5.8751882893292487E-002
 Born           2   2.0673358437657861E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.4247028997550375     
 Born           1   5.5305555503091346E-002
 Born           2   1.8376374195364119E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.859515133918750     
 Born           1   5.5305555503473922E-002
 Born           2   1.8376374195105025E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5677494550643898     
 Born           1   5.5305555503105237E-002
 Born           2   1.8376374194581041E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.4348122921899984     
 Born           1   5.8751882893294312E-002
 Born           2   2.0673358437483182E-004
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   410.22806488382008     
 Born           1   1.0725971144583702E-002
 Born           2   1.8804416863815719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   386.88395670088187     
 Born           1   6.0899163485274153E-002
 Born           2   2.1719742494521321E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5591818294899351     
 Born           1   5.7284321513689104E-002
 Born           2   1.9341654631493599E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6843412356708489     
 Born           1   5.7284321514072367E-002
 Born           2   1.9341654635994572E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.128875972164062     
 Born           1   5.7284321513670890E-002
 Born           2   1.9341654631681161E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5696942126808393     
 Born           1   6.0899163485279080E-002
 Born           2   2.1719742494545139E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.372587661402921     
 Born           1   5.7284321514085107E-002
 Born           2   1.9341654635403129E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.128875972153773     
 Born           1   5.7284321514076537E-002
 Born           2   1.9341654636387858E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.364959197546172     
 Born           1   6.0899163485276978E-002
 Born           2   2.1719742494392684E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5591818294902113     
 Born           1   5.7284321513672402E-002
 Born           2   1.9341654631334314E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.128875972167769     
 Born           1   5.7284321514069855E-002
 Born           2   1.9341654635510660E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6843412356614120     
 Born           1   5.7284321513682297E-002
 Born           2   1.9341654630695521E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5696942126812496     
 Born           1   6.0899163485266666E-002
 Born           2   2.1719742494557726E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   529.72893567885808     
 Born           1   1.0725971144583702E-002
 Born           2   1.8804416863815719E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   386.88395670088187     
 Born           1   6.0899163485274153E-002
 Born           2   2.1719742494521321E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.5591818294899351     
 Born           1   5.7284321513689104E-002
 Born           2   1.9341654631493599E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6843412356708489     
 Born           1   5.7284321514072367E-002
 Born           2   1.9341654635994572E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.128875972164062     
 Born           1   5.7284321513670890E-002
 Born           2   1.9341654631681161E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.5696942126808393     
 Born           1   6.0899163485279080E-002
 Born           2   2.1719742494545139E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.372587661402921     
 Born           1   5.7284321514085107E-002
 Born           2   1.9341654635403129E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.128875972153773     
 Born           1   5.7284321514076537E-002
 Born           2   1.9341654636387858E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.364959197546172     
 Born           1   6.0899163485276978E-002
 Born           2   2.1719742494392684E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.5591818294902113     
 Born           1   5.7284321513672402E-002
 Born           2   1.9341654631334314E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.128875972167769     
 Born           1   5.7284321514069855E-002
 Born           2   1.9341654635510660E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6843412356614120     
 Born           1   5.7284321513682297E-002
 Born           2   1.9341654630695521E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.5696942126812496     
 Born           1   6.0899163485266666E-002
 Born           2   2.1719742494557726E-004
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   410.49990757970124     
 Born           1   9.0094946614745191E-003
 Born           2   1.6073956385807433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   387.71406844252982     
 Born           1   6.2875990252888120E-002
 Born           2   2.2729450740012477E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6681434750554400     
 Born           1   5.9099394311688411E-002
 Born           2   2.0319775430678404E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7788224165764621     
 Born           1   5.9099394312128260E-002
 Born           2   2.0319775434991984E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.347174174221900     
 Born           1   5.9099394311699860E-002
 Born           2   2.0319775430874064E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6790307832782281     
 Born           1   6.2875990252886385E-002
 Born           2   2.2729450740427293E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.561751118890742     
 Born           1   5.9099394312121752E-002
 Born           2   2.0319775435147428E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.347174174211393     
 Born           1   5.9099394312130231E-002
 Born           2   2.0319775434650875E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.553804013729007     
 Born           1   6.2875990252887773E-002
 Born           2   2.2729450740096186E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6681434750557269     
 Born           1   5.9099394311701081E-002
 Born           2   2.0319775430596457E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.347174174225763     
 Born           1   5.9099394312137447E-002
 Born           2   2.0319775435100488E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7788224165666184     
 Born           1   5.9099394311698757E-002
 Born           2   2.0319775430408383E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6790307832786384     
 Born           1   6.2875990252876671E-002
 Born           2   2.2729450739993843E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   489.17952364734492     
 Born           1   9.0094946614745191E-003
 Born           2   1.6073956385807433E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   387.71406844252982     
 Born           1   6.2875990252888120E-002
 Born           2   2.2729450740012477E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.6681434750554400     
 Born           1   5.9099394311688411E-002
 Born           2   2.0319775430678404E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7788224165764621     
 Born           1   5.9099394312128260E-002
 Born           2   2.0319775434991984E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.347174174221900     
 Born           1   5.9099394311699860E-002
 Born           2   2.0319775430874064E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.6790307832782281     
 Born           1   6.2875990252886385E-002
 Born           2   2.2729450740427293E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.561751118890742     
 Born           1   5.9099394312121752E-002
 Born           2   2.0319775435147428E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.347174174211393     
 Born           1   5.9099394312130231E-002
 Born           2   2.0319775434650875E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.553804013729007     
 Born           1   6.2875990252887773E-002
 Born           2   2.2729450740096186E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.6681434750557269     
 Born           1   5.9099394311701081E-002
 Born           2   2.0319775430596457E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.347174174225763     
 Born           1   5.9099394312137447E-002
 Born           2   2.0319775435100488E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7788224165666184     
 Born           1   5.9099394311698757E-002
 Born           2   2.0319775430408383E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.6790307832786384     
 Born           1   6.2875990252876671E-002
 Born           2   2.2729450739993843E-004
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   408.57170512620490     
 Born           1   7.6185442187329706E-003
 Born           2   1.3768165671295778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   385.93817761381530     
 Born           1   6.4456144050903108E-002
 Born           2   2.3613386651291803E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7302395598886395     
 Born           1   6.0539246847706479E-002
 Born           2   2.1190030499144063E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8326905126900224     
 Born           1   6.0539246848160297E-002
 Born           2   2.1190030501199767E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.471672902864054     
 Born           1   6.0539246847709609E-002
 Born           2   2.1190030498194841E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7414334431139320     
 Born           1   6.4456144050902386E-002
 Born           2   2.3613386651528078E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.669664291698952     
 Born           1   6.0539246848161095E-002
 Born           2   2.1190030501958844E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.471672902853458     
 Born           1   6.0539246848160519E-002
 Born           2   2.1190030501667530E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.661446524398126     
 Born           1   6.4456144050900430E-002
 Born           2   2.3613386650743844E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7302395598889255     
 Born           1   6.0539246847704196E-002
 Born           2   2.1190030499303408E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.471672902868075     
 Born           1   6.0539246848170587E-002
 Born           2   2.1190030503032622E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8326905126798572     
 Born           1   6.0539246847707853E-002
 Born           2   2.1190030499614417E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7414334431143468     
 Born           1   6.4456144050903649E-002
 Born           2   2.3613386650570058E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   462.65812923354537     
 Born           1   7.6185442187329706E-003
 Born           2   1.3768165671295778E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   385.93817761381530     
 Born           1   6.4456144050903108E-002
 Born           2   2.3613386651291803E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.7302395598886395     
 Born           1   6.0539246847706479E-002
 Born           2   2.1190030499144063E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.8326905126900224     
 Born           1   6.0539246848160297E-002
 Born           2   2.1190030501199767E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.471672902864054     
 Born           1   6.0539246847709609E-002
 Born           2   2.1190030498194841E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.7414334431139320     
 Born           1   6.4456144050902386E-002
 Born           2   2.3613386651528078E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.669664291698952     
 Born           1   6.0539246848161095E-002
 Born           2   2.1190030501958844E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.471672902853458     
 Born           1   6.0539246848160519E-002
 Born           2   2.1190030501667530E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.661446524398126     
 Born           1   6.4456144050900430E-002
 Born           2   2.3613386650743844E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.7302395598889255     
 Born           1   6.0539246847704196E-002
 Born           2   2.1190030499303408E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.471672902868075     
 Born           1   6.0539246848170587E-002
 Born           2   2.1190030503032622E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.8326905126798572     
 Born           1   6.0539246847707853E-002
 Born           2   2.1190030499614417E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.7414334431143468     
 Born           1   6.4456144050903649E-002
 Born           2   2.3613386650570058E-004
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   404.51756093980094     
 Born           1   6.5297528753880127E-003
 Born           2   1.1874556358253249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   381.52364911356148     
 Born           1   6.5413668288812940E-002
 Born           2   2.4277034666678372E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7259179607235478     
 Born           1   6.1393379871528896E-002
 Born           2   2.1864629231377415E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8289987580475717     
 Born           1   6.1393379871991338E-002
 Born           2   2.1864629235486400E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.463227185891652     
 Born           1   6.1393379871529846E-002
 Born           2   2.1864629231289955E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7373093427073396     
 Born           1   6.5413668288793067E-002
 Born           2   2.4277034667319678E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.662415479823778     
 Born           1   6.1393379871998034E-002
 Born           2   2.1864629235664114E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.463227185881063     
 Born           1   6.1393379872002489E-002
 Born           2   2.1864629235475111E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.654006799237576     
 Born           1   6.5413668288790833E-002
 Born           2   2.4277034667210650E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7259179607238213     
 Born           1   6.1393379871524080E-002
 Born           2   2.1864629230267891E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.463227185895777     
 Born           1   6.1393379872001469E-002
 Born           2   2.1864629236073522E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8289987580372076     
 Born           1   6.1393379871540213E-002
 Born           2   2.1864629231116100E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7373093427077508     
 Born           1   6.5413668288796550E-002
 Born           2   2.4277034667007295E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   444.63111751602065     
 Born           1   6.5297528753880127E-003
 Born           2   1.1874556358253249E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   381.52364911356148     
 Born           1   6.5413668288812940E-002
 Born           2   2.4277034666678372E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.7259179607235478     
 Born           1   6.1393379871528896E-002
 Born           2   2.1864629231377415E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.8289987580475717     
 Born           1   6.1393379871991338E-002
 Born           2   2.1864629235486400E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.463227185891652     
 Born           1   6.1393379871529846E-002
 Born           2   2.1864629231289955E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.7373093427073396     
 Born           1   6.5413668288793067E-002
 Born           2   2.4277034667319678E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.662415479823778     
 Born           1   6.1393379871998034E-002
 Born           2   2.1864629235664114E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.463227185881063     
 Born           1   6.1393379872002489E-002
 Born           2   2.1864629235475111E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.654006799237576     
 Born           1   6.5413668288790833E-002
 Born           2   2.4277034667210650E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.7259179607238213     
 Born           1   6.1393379871524080E-002
 Born           2   2.1864629230267891E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.463227185895777     
 Born           1   6.1393379872001469E-002
 Born           2   2.1864629236073522E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.8289987580372076     
 Born           1   6.1393379871540213E-002
 Born           2   2.1864629231116100E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.7373093427077508     
 Born           1   6.5413668288796550E-002
 Born           2   2.4277034667007295E-004
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   397.91255452043077     
 Born           1   5.7004437886861532E-003
 Born           2   1.0347187072341282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   374.32261311217582     
 Born           1   6.5599412604090260E-002
 Born           2   2.4649652553919611E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6449655767748039     
 Born           1   6.1524031266621197E-002
 Born           2   2.2276017758680452E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7588933018262001     
 Born           1   6.1524031267117529E-002
 Born           2   2.2276017762264916E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.301383176672376     
 Born           1   6.1524031266621780E-002
 Born           2   2.2276017758782955E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6564177353567517     
 Born           1   6.5599412604073981E-002
 Born           2   2.4649652553996335E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.522283390995929     
 Born           1   6.1524031267114580E-002
 Born           2   2.2276017762656427E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.301383176661957     
 Born           1   6.1524031267121262E-002
 Born           2   2.2276017762300887E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.513786245721864     
 Born           1   6.5599412604077742E-002
 Born           2   2.4649652555113068E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6449655767750855     
 Born           1   6.1524031266625555E-002
 Born           2   2.2276017758369137E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.301383176676559     
 Born           1   6.1524031267107530E-002
 Born           2   2.2276017762631442E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7588933018157844     
 Born           1   6.1524031266615153E-002
 Born           2   2.2276017758443749E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6564177353571461     
 Born           1   6.5599412604071330E-002
 Born           2   2.4649652554678612E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   432.54415575230803     
 Born           1   5.7004437886861532E-003
 Born           2   1.0347187072341282E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   374.32261311217582     
 Born           1   6.5599412604090260E-002
 Born           2   2.4649652553919611E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.6449655767748039     
 Born           1   6.1524031266621197E-002
 Born           2   2.2276017758680452E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7588933018262001     
 Born           1   6.1524031267117529E-002
 Born           2   2.2276017762264916E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.301383176672376     
 Born           1   6.1524031266621780E-002
 Born           2   2.2276017758782955E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.6564177353567517     
 Born           1   6.5599412604073981E-002
 Born           2   2.4649652553996335E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.522283390995929     
 Born           1   6.1524031267114580E-002
 Born           2   2.2276017762656427E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.301383176661957     
 Born           1   6.1524031267121262E-002
 Born           2   2.2276017762300887E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.513786245721864     
 Born           1   6.5599412604077742E-002
 Born           2   2.4649652555113068E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.6449655767750855     
 Born           1   6.1524031266625555E-002
 Born           2   2.2276017758369137E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.301383176676559     
 Born           1   6.1524031267107530E-002
 Born           2   2.2276017762631442E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7588933018157844     
 Born           1   6.1524031266615153E-002
 Born           2   2.2276017758443749E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.6564177353571461     
 Born           1   6.5599412604071330E-002
 Born           2   2.4649652554678612E-004
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   388.44548781321271     
 Born           1   5.0838073259029965E-003
 Born           2   9.1318973085266298E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   364.58894994474497     
 Born           1   6.5009690693241709E-002
 Born           2   2.4713003404709265E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4924479114191938     
 Born           1   6.0930138790492888E-002
 Born           2   2.2403566297767184E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6267613355709045     
 Born           1   6.0930138790995750E-002
 Born           2   2.2403566302912084E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.996269692135325     
 Born           1   6.0930138790492812E-002
 Born           2   2.2403566297615271E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5038219336234091     
 Born           1   6.5009690693229344E-002
 Born           2   2.4713003405411654E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.258038857313977     
 Born           1   6.0930138790999323E-002
 Born           2   2.2403566302725138E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.996269692125173     
 Born           1   6.0930138790995868E-002
 Born           2   2.2403566302664783E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.249559680206101     
 Born           1   6.5009690693237865E-002
 Born           2   2.4713003405353384E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4924479114194780     
 Born           1   6.0930138790501000E-002
 Born           2   2.2403566297769938E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.996269692139489     
 Born           1   6.0930138791001155E-002
 Born           2   2.2403566302494439E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6267613355605866     
 Born           1   6.0930138790502249E-002
 Born           2   2.2403566297890035E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5038219336237866     
 Born           1   6.5009690693231911E-002
 Born           2   2.4713003405495517E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   424.23656647592423     
 Born           1   5.0838073259029965E-003
 Born           2   9.1318973085266298E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   364.58894994474497     
 Born           1   6.5009690693241709E-002
 Born           2   2.4713003404709265E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.4924479114191938     
 Born           1   6.0930138790492888E-002
 Born           2   2.2403566297767184E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6267613355709045     
 Born           1   6.0930138790995750E-002
 Born           2   2.2403566302912084E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.996269692135325     
 Born           1   6.0930138790492812E-002
 Born           2   2.2403566297615271E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.5038219336234091     
 Born           1   6.5009690693229344E-002
 Born           2   2.4713003405411654E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.258038857313977     
 Born           1   6.0930138790999323E-002
 Born           2   2.2403566302725138E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.996269692125173     
 Born           1   6.0930138790995868E-002
 Born           2   2.2403566302664783E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.249559680206101     
 Born           1   6.5009690693237865E-002
 Born           2   2.4713003405353384E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.4924479114194780     
 Born           1   6.0930138790501000E-002
 Born           2   2.2403566297769938E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.996269692139489     
 Born           1   6.0930138791001155E-002
 Born           2   2.2403566302494439E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6267613355605866     
 Born           1   6.0930138790502249E-002
 Born           2   2.2403566297890035E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.5038219336237866     
 Born           1   6.5009690693231911E-002
 Born           2   2.4713003405495517E-004
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   376.37719213722698     
 Born           1   4.6357569157648888E-003
 Born           2   8.1778230056767228E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   353.15317805604940     
 Born           1   6.3799971608489173E-002
 Born           2   2.4510819219535085E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2886803127737503     
 Born           1   5.9759568391126991E-002
 Born           2   2.2283177522470994E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4502069289228103     
 Born           1   5.9759568391607037E-002
 Born           2   2.2283177527484003E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.588543528384212     
 Born           1   5.9759568391119927E-002
 Born           2   2.2283177522994645E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2998633845954650     
 Born           1   6.3799971608482761E-002
 Born           2   2.4510819219316553E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.904898246827088     
 Born           1   5.9759568391607731E-002
 Born           2   2.2283177527582674E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.588543528374455     
 Born           1   5.9759568391610111E-002
 Born           2   2.2283177527369487E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.896526023558206     
 Born           1   6.3799971608475753E-002
 Born           2   2.4510819220016568E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2886803127740336     
 Born           1   5.9759568391127775E-002
 Born           2   2.2283177523073062E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.588543528388319     
 Born           1   5.9759568391617945E-002
 Born           2   2.2283177527319565E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4502069289126904     
 Born           1   5.9759568391132993E-002
 Born           2   2.2283177522599651E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2998633845958318     
 Born           1   6.3799971608484218E-002
 Born           2   2.4510819219561832E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   418.33940099768768     
 Born           1   4.6357569157648888E-003
 Born           2   8.1778230056767228E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   353.15317805604940     
 Born           1   6.3799971608489173E-002
 Born           2   2.4510819219535085E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.2886803127737503     
 Born           1   5.9759568391126991E-002
 Born           2   2.2283177522470994E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4502069289228103     
 Born           1   5.9759568391607037E-002
 Born           2   2.2283177527484003E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.588543528384212     
 Born           1   5.9759568391119927E-002
 Born           2   2.2283177522994645E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.2998633845954650     
 Born           1   6.3799971608482761E-002
 Born           2   2.4510819219316553E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.904898246827088     
 Born           1   5.9759568391607731E-002
 Born           2   2.2283177527582674E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.588543528374455     
 Born           1   5.9759568391610111E-002
 Born           2   2.2283177527369487E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.896526023558206     
 Born           1   6.3799971608475753E-002
 Born           2   2.4510819220016568E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.2886803127740336     
 Born           1   5.9759568391127775E-002
 Born           2   2.2283177523073062E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.588543528388319     
 Born           1   5.9759568391617945E-002
 Born           2   2.2283177527319565E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4502069289126904     
 Born           1   5.9759568391132993E-002
 Born           2   2.2283177522599651E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.2998633845958318     
 Born           1   6.3799971608484218E-002
 Born           2   2.4510819219561832E-004
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   362.63145652240098     
 Born           1   4.3177995272872588E-003
 Born           2   7.4415301032227640E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   341.22979159527296     
 Born           1   6.2231994064701375E-002
 Born           2   2.4132188908351814E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0628599786308328     
 Born           1   5.8259064612262997E-002
 Born           2   2.1993069047244706E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2545326997597908     
 Born           1   5.8259064612742884E-002
 Born           2   2.1993069051364975E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.136644479009050     
 Born           1   5.8259064612250541E-002
 Born           2   2.1993069046326885E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0737846834190794     
 Born           1   6.2231994064701535E-002
 Born           2   2.4132188908618249E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.513483600619129     
 Born           1   5.8259064612744146E-002
 Born           2   2.1993069051730880E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.136644478999706     
 Born           1   5.8259064612742682E-002
 Born           2   2.1993069051602800E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.505274694170563     
 Born           1   6.2231994064706406E-002
 Born           2   2.4132188908059150E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0628599786310922     
 Born           1   5.8259064612256467E-002
 Born           2   2.1993069046587462E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.136644479013091     
 Born           1   5.8259064612737138E-002
 Born           2   2.1993069050477236E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2545326997499266     
 Born           1   5.8259064612262663E-002
 Born           2   2.1993069046880530E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0737846834194258     
 Born           1   6.2231994064692972E-002
 Born           2   2.4132188909389799E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   414.03604423759788     
 Born           1   4.3177995272872588E-003
 Born           2   7.4415301032227640E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   341.22979159527296     
 Born           1   6.2231994064701375E-002
 Born           2   2.4132188908351814E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.0628599786308328     
 Born           1   5.8259064612262997E-002
 Born           2   2.1993069047244706E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2545326997597908     
 Born           1   5.8259064612742884E-002
 Born           2   2.1993069051364975E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.136644479009050     
 Born           1   5.8259064612250541E-002
 Born           2   2.1993069046326885E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.0737846834190794     
 Born           1   6.2231994064701535E-002
 Born           2   2.4132188908618249E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.513483600619129     
 Born           1   5.8259064612744146E-002
 Born           2   2.1993069051730880E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.136644478999706     
 Born           1   5.8259064612742682E-002
 Born           2   2.1993069051602800E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.505274694170563     
 Born           1   6.2231994064706406E-002
 Born           2   2.4132188908059150E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.0628599786310922     
 Born           1   5.8259064612256467E-002
 Born           2   2.1993069046587462E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.136644479013091     
 Born           1   5.8259064612737138E-002
 Born           2   2.1993069050477236E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2545326997499266     
 Born           1   5.8259064612262663E-002
 Born           2   2.1993069046880530E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.0737846834194258     
 Born           1   6.2231994064692972E-002
 Born           2   2.4132188909389799E-004
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   348.52586716849788     
 Born           1   4.0981903455963829E-003
 Born           2   6.8878271602159830E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   330.07136825828042     
 Born           1   6.0591614015688217E-002
 Born           2   2.3681295119686691E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8446259190491006     
 Born           1   5.6697131580171124E-002
 Born           2   2.1626572529977680E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0654252487971743     
 Born           1   5.6697131580646681E-002
 Born           2   2.1626572535903024E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.699900845613145     
 Born           1   5.6697131580166267E-002
 Born           2   2.1626572530916005E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8552751212501200     
 Born           1   6.0591614015679932E-002
 Born           2   2.3681295120116615E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.135187773474795     
 Born           1   5.6697131580648492E-002
 Born           2   2.1626572535639842E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.699900845604146     
 Born           1   5.6697131580650789E-002
 Born           2   2.1626572535616618E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.127161420433813     
 Born           1   6.0591614015685462E-002
 Born           2   2.3681295120357932E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8446259190493510     
 Born           1   5.6697131580164428E-002
 Born           2   2.1626572530624512E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.699900845617087     
 Born           1   5.6697131580667033E-002
 Born           2   2.1626572535687059E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0654252487875695     
 Born           1   5.6697131580168758E-002
 Born           2   2.1626572530539546E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8552751212504432     
 Born           1   6.0591614015688723E-002
 Born           2   2.3681295120002289E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   410.86359087309978     
 Born           1   4.0981903455963829E-003
 Born           2   6.8878271602159830E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   330.07136825828042     
 Born           1   6.0591614015688217E-002
 Born           2   2.3681295119686691E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8446259190491006     
 Born           1   5.6697131580171124E-002
 Born           2   2.1626572529977680E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0654252487971743     
 Born           1   5.6697131580646681E-002
 Born           2   2.1626572535903024E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.699900845613145     
 Born           1   5.6697131580166267E-002
 Born           2   2.1626572530916005E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8552751212501200     
 Born           1   6.0591614015679932E-002
 Born           2   2.3681295120116615E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.135187773474795     
 Born           1   5.6697131580648492E-002
 Born           2   2.1626572535639842E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.699900845604146     
 Born           1   5.6697131580650789E-002
 Born           2   2.1626572535616618E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.127161420433813     
 Born           1   6.0591614015685462E-002
 Born           2   2.3681295120357932E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8446259190493510     
 Born           1   5.6697131580164428E-002
 Born           2   2.1626572530624512E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.699900845617087     
 Born           1   5.6697131580667033E-002
 Born           2   2.1626572535687059E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0654252487875695     
 Born           1   5.6697131580168758E-002
 Born           2   2.1626572530539546E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8552751212504432     
 Born           1   6.0591614015688723E-002
 Born           2   2.3681295120002289E-004
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   335.37826363321847     
 Born           1   3.9522127765134933E-003
 Born           2   6.4893583227165842E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   320.70654845186232     
 Born           1   5.9124570495418402E-002
 Born           2   2.3251663234044161E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6581454447204793     
 Born           1   5.5304028703839291E-002
 Born           2   2.1268470424490535E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9038298410444083     
 Born           1   5.5304028704324319E-002
 Born           2   2.1268470429542410E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.326690921534052     
 Born           1   5.5304028703837965E-002
 Born           2   2.1268470424985159E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6685456805307890     
 Born           1   5.9124570495430684E-002
 Born           2   2.3251663233827725E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8119189621615330     
 Born           1   5.5304028704322931E-002
 Born           2   2.1268470429549799E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.326690921525371     
 Born           1   5.5304028704330710E-002
 Born           2   2.1268470429113093E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8040615738667114     
 Born           1   5.9124570495426354E-002
 Born           2   2.3251663233806924E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6581454447207227     
 Born           1   5.5304028703839582E-002
 Born           2   2.1268470424806545E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.326690921537923     
 Born           1   5.5304028704327962E-002
 Born           2   2.1268470429409745E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9038298410350327     
 Born           1   5.5304028703844842E-002
 Born           2   2.1268470424809139E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6685456805310999     
 Born           1   5.9124570495426014E-002
 Born           2   2.3251663233559366E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   408.57303293803926     
 Born           1   3.9522127765134933E-003
 Born           2   6.4893583227165842E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   320.70654845186232     
 Born           1   5.9124570495418402E-002
 Born           2   2.3251663234044161E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6581454447204793     
 Born           1   5.5304028703839291E-002
 Born           2   2.1268470424490535E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9038298410444083     
 Born           1   5.5304028704324319E-002
 Born           2   2.1268470429542410E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.326690921534052     
 Born           1   5.5304028703837965E-002
 Born           2   2.1268470424985159E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6685456805307890     
 Born           1   5.9124570495430684E-002
 Born           2   2.3251663233827725E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.8119189621615330     
 Born           1   5.5304028704322931E-002
 Born           2   2.1268470429549799E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.326690921525371     
 Born           1   5.5304028704330710E-002
 Born           2   2.1268470429113093E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.8040615738667114     
 Born           1   5.9124570495426354E-002
 Born           2   2.3251663233806924E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6581454447207227     
 Born           1   5.5304028703839582E-002
 Born           2   2.1268470424806545E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.326690921537923     
 Born           1   5.5304028704327962E-002
 Born           2   2.1268470429409745E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9038298410350327     
 Born           1   5.5304028703844842E-002
 Born           2   2.1268470424809139E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6685456805310999     
 Born           1   5.9124570495426014E-002
 Born           2   2.3251663233559366E-004
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   324.23002626727089     
 Born           1   3.8618901810398214E-003
 Born           2   6.2259215370145102E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   313.84713527534575     
 Born           1   5.8009109634087251E-002
 Born           2   2.2913521232300469E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5201456878573678     
 Born           1   5.4246433288029319E-002
 Born           2   2.0983000785029056E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7842439661275353     
 Born           1   5.4246433288507978E-002
 Born           2   2.0983000789527505E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.050500946504961     
 Born           1   5.4246433288034308E-002
 Born           2   2.0983000784573612E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5303554686753067     
 Born           1   5.8009109634072471E-002
 Born           2   2.2913521233527070E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5726854555536356     
 Born           1   5.4246433288509963E-002
 Born           2   2.0983000789559047E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.050500946496538     
 Born           1   5.4246433288507805E-002
 Born           2   2.0983000789574270E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5649590536162581     
 Born           1   5.8009109634082234E-002
 Born           2   2.2913521233104448E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5201456878575987     
 Born           1   5.4246433288032976E-002
 Born           2   2.0983000785131627E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.050500946508761     
 Born           1   5.4246433288512960E-002
 Born           2   2.0983000789296364E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7842439661183427     
 Born           1   5.4246433288034204E-002
 Born           2   2.0983000784625169E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5303554686756291     
 Born           1   5.8009109634081568E-002
 Born           2   2.2913521232673575E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   407.03806099073461     
 Born           1   3.8618901810398214E-003
 Born           2   6.2259215370145102E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   313.84713527534575     
 Born           1   5.8009109634087251E-002
 Born           2   2.2913521232300469E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5201456878573678     
 Born           1   5.4246433288029319E-002
 Born           2   2.0983000785029056E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7842439661275353     
 Born           1   5.4246433288507978E-002
 Born           2   2.0983000789527505E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.050500946504961     
 Born           1   5.4246433288034308E-002
 Born           2   2.0983000784573612E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5303554686753067     
 Born           1   5.8009109634072471E-002
 Born           2   2.2913521233527070E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.5726854555536356     
 Born           1   5.4246433288509963E-002
 Born           2   2.0983000789559047E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.050500946496538     
 Born           1   5.4246433288507805E-002
 Born           2   2.0983000789574270E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.5649590536162581     
 Born           1   5.8009109634082234E-002
 Born           2   2.2913521233104448E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5201456878575987     
 Born           1   5.4246433288032976E-002
 Born           2   2.0983000785131627E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.050500946508761     
 Born           1   5.4246433288512960E-002
 Born           2   2.0983000789296364E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7842439661183427     
 Born           1   5.4246433288034204E-002
 Born           2   2.0983000784625169E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5303554686756291     
 Born           1   5.8009109634081568E-002
 Born           2   2.2913521232673575E-004
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   315.76058812386754     
 Born           1   3.8153724855498395E-003
 Born           2   6.0838385409433632E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   309.91540931430853     
 Born           1   5.7356405394468242E-002
 Born           2   2.2711999869771846E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4406080370311072     
 Born           1   5.3628113423176853E-002
 Born           2   2.0811753798466077E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7153188175397434     
 Born           1   5.3628113423661160E-002
 Born           2   2.0811753804150551E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.891313819690060     
 Born           1   5.3628113423177588E-002
 Born           2   2.0811753798734262E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4507059962150812     
 Born           1   5.7356405394463177E-002
 Born           2   2.2711999869633569E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4347982351675910     
 Born           1   5.3628113423654485E-002
 Born           2   2.0811753804168761E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.891313819681754     
 Born           1   5.3628113423653534E-002
 Born           2   2.0811753803949451E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4271492916233921     
 Born           1   5.7356405394461005E-002
 Born           2   2.2711999869873213E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4406080370313497     
 Born           1   5.3628113423184229E-002
 Born           2   2.0811753799222291E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.891313819693838     
 Born           1   5.3628113423651258E-002
 Born           2   2.0811753803693549E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7153188175306449     
 Born           1   5.3628113423184132E-002
 Born           2   2.0811753799140911E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4507059962153752     
 Born           1   5.7356405394458493E-002
 Born           2   2.2711999869703657E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   406.19890874551504     
 Born           1   3.8153724855498395E-003
 Born           2   6.0838385409433632E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   309.91540931430853     
 Born           1   5.7356405394468242E-002
 Born           2   2.2711999869771846E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4406080370311072     
 Born           1   5.3628113423176853E-002
 Born           2   2.0811753798466077E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7153188175397434     
 Born           1   5.3628113423661160E-002
 Born           2   2.0811753804150551E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.891313819690060     
 Born           1   5.3628113423177588E-002
 Born           2   2.0811753798734262E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4507059962150812     
 Born           1   5.7356405394463177E-002
 Born           2   2.2711999869633569E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.4347982351675910     
 Born           1   5.3628113423654485E-002
 Born           2   2.0811753804168761E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.891313819681754     
 Born           1   5.3628113423653534E-002
 Born           2   2.0811753803949451E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.4271492916233921     
 Born           1   5.7356405394461005E-002
 Born           2   2.2711999869873213E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4406080370313497     
 Born           1   5.3628113423184229E-002
 Born           2   2.0811753799222291E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.891313819693838     
 Born           1   5.3628113423651258E-002
 Born           2   2.0811753803693549E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7153188175306449     
 Born           1   5.3628113423184132E-002
 Born           2   2.0811753799140911E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4507059962153752     
 Born           1   5.7356405394458493E-002
 Born           2   2.2711999869703657E-004
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   316.52251962654901     
 Born           1   3.6649062437106258E-003
 Born           2   5.5836580688024709E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   294.71301407091181     
 Born           1   5.4755494045475479E-002
 Born           2   2.1887880936327954E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1306759993749109     
 Born           1   5.1167243485029615E-002
 Born           2   2.0105128052167978E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4467370285266563     
 Born           1   5.1167243485477965E-002
 Born           2   2.0105128056962444E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.271001874383947     
 Born           1   5.1167243485025972E-002
 Born           2   2.0105128052137999E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1403261017972968     
 Born           1   5.4755494045478109E-002
 Born           2   2.1887880936163372E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8974829413272811     
 Born           1   5.1167243485479005E-002
 Born           2   2.0105128056911289E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.271001874376152     
 Born           1   5.1167243485474703E-002
 Born           2   2.0105128057014077E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8901474322014771     
 Born           1   5.4755494045480323E-002
 Born           2   2.1887880936299697E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1306759993751250     
 Born           1   5.1167243485026249E-002
 Born           2   2.0105128052468429E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.271001874387554     
 Born           1   5.1167243485485327E-002
 Born           2   2.0105128056664248E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4467370285179690     
 Born           1   5.1167243485026409E-002
 Born           2   2.0105128052544076E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1403261017975890     
 Born           1   5.4755494045472329E-002
 Born           2   2.1887880936660936E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   403.14824934206371     
 Born           1   3.6649062437106258E-003
 Born           2   5.5836580688024709E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   294.71301407091181     
 Born           1   5.4755494045475479E-002
 Born           2   2.1887880936327954E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.1306759993749109     
 Born           1   5.1167243485029615E-002
 Born           2   2.0105128052167978E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.4467370285266563     
 Born           1   5.1167243485477965E-002
 Born           2   2.0105128056962444E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.271001874383947     
 Born           1   5.1167243485025972E-002
 Born           2   2.0105128052137999E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.1403261017972968     
 Born           1   5.4755494045478109E-002
 Born           2   2.1887880936163372E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.8974829413272811     
 Born           1   5.1167243485479005E-002
 Born           2   2.0105128056911289E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.271001874376152     
 Born           1   5.1167243485474703E-002
 Born           2   2.0105128057014077E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.8901474322014771     
 Born           1   5.4755494045480323E-002
 Born           2   2.1887880936299697E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.1306759993751250     
 Born           1   5.1167243485026249E-002
 Born           2   2.0105128052468429E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.271001874387554     
 Born           1   5.1167243485485327E-002
 Born           2   2.0105128056664248E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.4467370285179690     
 Born           1   5.1167243485026409E-002
 Born           2   2.0105128052544076E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.1403261017975890     
 Born           1   5.4755494045472329E-002
 Born           2   2.1887880936660936E-004
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   311.58529435630714     
 Born           1   3.3903273273055232E-003
 Born           2   4.2892646511123618E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   244.49802288092476     
 Born           1   4.5537504349054861E-002
 Born           2   1.8795700127892409E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0900817481402747     
 Born           1   4.2470236297016593E-002
 Born           2   1.7403910046246917E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5449484477925171     
 Born           1   4.2470236297426807E-002
 Born           2   1.7403910050131177E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1882048930071338     
 Born           1   4.2470236297016045E-002
 Born           2   1.7403910045979217E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0981234155940012     
 Born           1   4.5537504349050614E-002
 Born           2   1.8795700127385555E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0933287163586964     
 Born           1   4.2470236297422102E-002
 Born           2   1.7403910050046165E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1882048930009361     
 Born           1   4.2470236297423733E-002
 Born           2   1.7403910049984257E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0871458460279788     
 Born           1   4.5537504349052245E-002
 Born           2   1.8795700127519091E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0900817481404479     
 Born           1   4.2470236297019112E-002
 Born           2   1.7403910046291576E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1882048930102140     
 Born           1   4.2470236297424586E-002
 Born           2   1.7403910050342846E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5449484477852300     
 Born           1   4.2470236297017940E-002
 Born           2   1.7403910046436222E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0981234155942357     
 Born           1   4.5537504349050580E-002
 Born           2   1.8795700127101643E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   393.77142118501922     
 Born           1   3.3903273273055232E-003
 Born           2   4.2892646511123618E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   244.49802288092476     
 Born           1   4.5537504349054861E-002
 Born           2   1.8795700127892409E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.0900817481402747     
 Born           1   4.2470236297016593E-002
 Born           2   1.7403910046246917E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.5449484477925171     
 Born           1   4.2470236297426807E-002
 Born           2   1.7403910050131177E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.1882048930071338     
 Born           1   4.2470236297016045E-002
 Born           2   1.7403910045979217E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.0981234155940012     
 Born           1   4.5537504349050614E-002
 Born           2   1.8795700127385555E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.0933287163586964     
 Born           1   4.2470236297422102E-002
 Born           2   1.7403910050046165E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.1882048930009361     
 Born           1   4.2470236297423733E-002
 Born           2   1.7403910049984257E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.0871458460279788     
 Born           1   4.5537504349052245E-002
 Born           2   1.8795700127519091E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.0900817481404479     
 Born           1   4.2470236297019112E-002
 Born           2   1.7403910046291576E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.1882048930102140     
 Born           1   4.2470236297424586E-002
 Born           2   1.7403910050342846E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.5449484477852300     
 Born           1   4.2470236297017940E-002
 Born           2   1.7403910046436222E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.0981234155942357     
 Born           1   4.5537504349050580E-002
 Born           2   1.8795700127101643E-004
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   254.29961514441769     
 Born           1   3.3281194949137589E-003
 Born           2   3.4257099085684044E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   200.01912771853785     
 Born           1   3.6806340270388066E-002
 Born           2   1.5718245640075469E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1571345500395980     
 Born           1   3.4254162643179785E-002
 Born           2   1.4674928709187721E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7364196347006193     
 Born           1   3.4254162643519742E-002
 Born           2   1.4674928712943720E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3207605446424511     
 Born           1   3.4254162643176087E-002
 Born           2   1.4674928709195958E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1636263157267730     
 Born           1   3.6806340270381856E-002
 Born           2   1.5718245640560413E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4756831612526886     
 Born           1   3.4254162643519936E-002
 Born           2   1.4674928713090721E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3207605446376123     
 Born           1   3.4254162643518604E-002
 Born           2   1.4674928712757465E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4706370825815274     
 Born           1   3.6806340270380891E-002
 Born           2   1.5718245640660979E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1571345500397228     
 Born           1   3.4254162643177676E-002
 Born           2   1.4674928709427297E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3207605446449744     
 Born           1   3.4254162643520929E-002
 Born           2   1.4674928712383285E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7364196346946388     
 Born           1   3.4254162643179514E-002
 Born           2   1.4674928709534809E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1636263157269537     
 Born           1   3.6806340270380697E-002
 Born           2   1.5718245640496868E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   384.48134882513125     
 Born           1   3.3281194949137589E-003
 Born           2   3.4257099085684044E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   200.01912771853785     
 Born           1   3.6806340270388066E-002
 Born           2   1.5718245640075469E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1571345500395980     
 Born           1   3.4254162643179785E-002
 Born           2   1.4674928709187721E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7364196347006193     
 Born           1   3.4254162643519742E-002
 Born           2   1.4674928712943720E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3207605446424511     
 Born           1   3.4254162643176087E-002
 Born           2   1.4674928709195958E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1636263157267730     
 Born           1   3.6806340270381856E-002
 Born           2   1.5718245640560413E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4756831612526886     
 Born           1   3.4254162643519936E-002
 Born           2   1.4674928713090721E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3207605446376123     
 Born           1   3.4254162643518604E-002
 Born           2   1.4674928712757465E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4706370825815274     
 Born           1   3.6806340270380891E-002
 Born           2   1.5718245640660979E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1571345500397228     
 Born           1   3.4254162643177676E-002
 Born           2   1.4674928709427297E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3207605446449744     
 Born           1   3.4254162643520929E-002
 Born           2   1.4674928712383285E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7364196346946388     
 Born           1   3.4254162643179514E-002
 Born           2   1.4674928709534809E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1636263157269537     
 Born           1   3.6806340270380697E-002
 Born           2   1.5718245640496868E-004
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   198.37233430164181     
 Born           1   3.2035489767660553E-003
 Born           2   3.0948979513914775E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   202.37690832452958     
 Born           1   3.6214370699877707E-002
 Born           2   1.5649130949671583E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0344369943716285     
 Born           1   3.3674214246204523E-002
 Born           2   1.4644895675396477E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6301200197773902     
 Born           1   3.3674214246549289E-002
 Born           2   1.4644895679139384E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0752996618164392     
 Born           1   3.3674214246205994E-002
 Born           2   1.4644895675730072E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0408629827771252     
 Born           1   3.6214370699880975E-002
 Born           2   1.5649130949508877E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2631030252013522     
 Born           1   3.3674214246551273E-002
 Born           2   1.4644895679327070E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0752996618117532     
 Born           1   3.3674214246554715E-002
 Born           2   1.4644895679090064E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2580726465998087     
 Born           1   3.6214370699882474E-002
 Born           2   1.5649130948945317E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0344369943717542     
 Born           1   3.3674214246211871E-002
 Born           2   1.4644895675707534E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0752996618189856     
 Born           1   3.3674214246549219E-002
 Born           2   1.4644895679213570E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6301200197714194     
 Born           1   3.3674214246206043E-002
 Born           2   1.4644895675386283E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0408629827772886     
 Born           1   3.6214370699873370E-002
 Born           2   1.5649130948743468E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   380.32047881469356     
 Born           1   3.2035489767660553E-003
 Born           2   3.0948979513914775E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   202.37690832452958     
 Born           1   3.6214370699877707E-002
 Born           2   1.5649130949671583E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0344369943716285     
 Born           1   3.3674214246204523E-002
 Born           2   1.4644895675396477E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6301200197773902     
 Born           1   3.3674214246549289E-002
 Born           2   1.4644895679139384E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0752996618164392     
 Born           1   3.3674214246205994E-002
 Born           2   1.4644895675730072E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0408629827771252     
 Born           1   3.6214370699880975E-002
 Born           2   1.5649130949508877E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2631030252013522     
 Born           1   3.3674214246551273E-002
 Born           2   1.4644895679327070E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0752996618117532     
 Born           1   3.3674214246554715E-002
 Born           2   1.4644895679090064E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2580726465998087     
 Born           1   3.6214370699882474E-002
 Born           2   1.5649130948945317E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0344369943717542     
 Born           1   3.3674214246211871E-002
 Born           2   1.4644895675707534E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0752996618189856     
 Born           1   3.3674214246549219E-002
 Born           2   1.4644895679213570E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6301200197714194     
 Born           1   3.3674214246206043E-002
 Born           2   1.4644895675386283E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0408629827772886     
 Born           1   3.6214370699873370E-002
 Born           2   1.5649130948743468E-004
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   197.21933752408299     
 Born           1   2.9488344461548466E-003
 Born           2   2.7121512041780832E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   226.45486991638276     
 Born           1   3.8795995651835523E-002
 Born           2   1.6879083376246143E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1749234000042454     
 Born           1   3.6051605162344319E-002
 Born           2   1.5808566436541086E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7519517688055868     
 Born           1   3.6051605162724806E-002
 Born           2   1.5808566441265508E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3568241851000220     
 Born           1   3.6051605162345207E-002
 Born           2   1.5808566436757056E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1819010534988288     
 Born           1   3.8795995651835627E-002
 Born           2   1.6879083377370100E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5070763021453484     
 Born           1   3.6051605162718679E-002
 Born           2   1.5808566441304504E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3568241850950580     
 Born           1   3.6051605162720227E-002
 Born           2   1.5808566441207373E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5015664991441779     
 Born           1   3.8795995651836175E-002
 Born           2   1.6879083376617428E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1749234000043840     
 Born           1   3.6051605162344284E-002
 Born           2   1.5808566436990450E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3568241851028047     
 Born           1   3.6051605162727908E-002
 Born           2   1.5808566441293258E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7519517687990223     
 Born           1   3.6051605162344222E-002
 Born           2   1.5808566436870518E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1819010534989767     
 Born           1   3.8795995651835030E-002
 Born           2   1.6879083376108647E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   376.53214839829167     
 Born           1   2.9488344461548466E-003
 Born           2   2.7121512041780832E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   226.45486991638276     
 Born           1   3.8795995651835523E-002
 Born           2   1.6879083376246143E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1749234000042454     
 Born           1   3.6051605162344319E-002
 Born           2   1.5808566436541086E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7519517688055868     
 Born           1   3.6051605162724806E-002
 Born           2   1.5808566441265508E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3568241851000220     
 Born           1   3.6051605162345207E-002
 Born           2   1.5808566436757056E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1819010534988288     
 Born           1   3.8795995651835627E-002
 Born           2   1.6879083377370100E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5070763021453484     
 Born           1   3.6051605162718679E-002
 Born           2   1.5808566441304504E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3568241850950580     
 Born           1   3.6051605162720227E-002
 Born           2   1.5808566441207373E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5015664991441779     
 Born           1   3.8795995651836175E-002
 Born           2   1.6879083376617428E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1749234000043840     
 Born           1   3.6051605162344284E-002
 Born           2   1.5808566436990450E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3568241851028047     
 Born           1   3.6051605162727908E-002
 Born           2   1.5808566441293258E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7519517687990223     
 Born           1   3.6051605162344222E-002
 Born           2   1.5808566436870518E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1819010534989767     
 Born           1   3.8795995651835030E-002
 Born           2   1.6879083376108647E-004
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   221.96817850652809     
 Born           1   2.7014379211061333E-003
 Born           2   2.3179357117605347E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   252.21086197310953     
 Born           1   4.1549163077506883E-002
 Born           2   1.8181900180493373E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3286710982408128     
 Born           1   3.8588657942925660E-002
 Born           2   1.7040170672142382E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8852801810768587     
 Born           1   3.8588657943338746E-002
 Born           2   1.7040170675399811E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6649086412711851     
 Born           1   3.8588657942923814E-002
 Born           2   1.7040170672320433E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3362377539986037     
 Born           1   4.1549163077510810E-002
 Born           2   1.8181900180009008E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7740614530229646     
 Born           1   3.8588657943336102E-002
 Born           2   1.7040170675644469E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6649086412659617     
 Born           1   3.8588657943343568E-002
 Born           2   1.7040170675568722E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7680412708699604     
 Born           1   4.1549163077508902E-002
 Born           2   1.8181900180262945E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3286710982409384     
 Born           1   3.8588657942923939E-002
 Born           2   1.7040170672538119E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6649086412742484     
 Born           1   3.8588657943339516E-002
 Born           2   1.7040170675030589E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8852801810696733     
 Born           1   3.8588657942928865E-002
 Born           2   1.7040170672574052E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3362377539987746     
 Born           1   4.1549163077509152E-002
 Born           2   1.8181900180160224E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   373.17964692809551     
 Born           1   2.7014379211061333E-003
 Born           2   2.3179357117605347E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   252.21086197310953     
 Born           1   4.1549163077506883E-002
 Born           2   1.8181900180493373E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.3286710982408128     
 Born           1   3.8588657942925660E-002
 Born           2   1.7040170672142382E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8852801810768587     
 Born           1   3.8588657943338746E-002
 Born           2   1.7040170675399811E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.6649086412711851     
 Born           1   3.8588657942923814E-002
 Born           2   1.7040170672320433E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.3362377539986037     
 Born           1   4.1549163077510810E-002
 Born           2   1.8181900180009008E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7740614530229646     
 Born           1   3.8588657943336102E-002
 Born           2   1.7040170675644469E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.6649086412659617     
 Born           1   3.8588657943343568E-002
 Born           2   1.7040170675568722E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7680412708699604     
 Born           1   4.1549163077508902E-002
 Born           2   1.8181900180262945E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.3286710982409384     
 Born           1   3.8588657942923939E-002
 Born           2   1.7040170672538119E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.6649086412742484     
 Born           1   3.8588657943339516E-002
 Born           2   1.7040170675030589E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8852801810696733     
 Born           1   3.8588657942928865E-002
 Born           2   1.7040170672574052E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.3362377539987746     
 Born           1   4.1549163077509152E-002
 Born           2   1.8181900180160224E-004
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   248.46120813903124     
 Born           1   2.4725123630793479E-003
 Born           2   1.9216316618262467E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   278.57355349302742     
 Born           1   4.4338219972804925E-002
 Born           2   1.9494180925339183E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4880474385937941     
 Born           1   4.1160253206147752E-002
 Born           2   1.8279873456306255E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0234861500490853     
 Born           1   4.1160253206588913E-002
 Born           2   1.8279873459280371E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9842578570687834     
 Born           1   4.1160253206145206E-002
 Born           2   1.8279873455996585E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4962105656271105     
 Born           1   4.4338219972799894E-002
 Born           2   1.9494180925578368E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0508034181165087     
 Born           1   4.1160253206584327E-002
 Born           2   1.8279873459791727E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9842578570633185     
 Born           1   4.1160253206584438E-002
 Born           2   1.8279873459738866E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0442678604553723     
 Born           1   4.4338219972802767E-002
 Born           2   1.9494180925425032E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4880474385939348     
 Born           1   4.1160253206148099E-002
 Born           2   1.8279873456289748E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9842578570721345     
 Born           1   4.1160253206586561E-002
 Born           2   1.8279873460177686E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0234861500413022     
 Born           1   4.1160253206145164E-002
 Born           2   1.8279873455711210E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4962105656272744     
 Born           1   4.4338219972805973E-002
 Born           2   1.9494180925887044E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   370.64736211699426     
 Born           1   2.4725123630793479E-003
 Born           2   1.9216316618262467E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   278.57355349302742     
 Born           1   4.4338219972804925E-002
 Born           2   1.9494180925339183E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.4880474385937941     
 Born           1   4.1160253206147752E-002
 Born           2   1.8279873456306255E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.0234861500490853     
 Born           1   4.1160253206588913E-002
 Born           2   1.8279873459280371E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.9842578570687834     
 Born           1   4.1160253206145206E-002
 Born           2   1.8279873455996585E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.4962105656271105     
 Born           1   4.4338219972799894E-002
 Born           2   1.9494180925578368E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.0508034181165087     
 Born           1   4.1160253206584327E-002
 Born           2   1.8279873459791727E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.9842578570633185     
 Born           1   4.1160253206584438E-002
 Born           2   1.8279873459738866E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.0442678604553723     
 Born           1   4.4338219972802767E-002
 Born           2   1.9494180925425032E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.4880474385939348     
 Born           1   4.1160253206148099E-002
 Born           2   1.8279873456289748E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.9842578570721345     
 Born           1   4.1160253206586561E-002
 Born           2   1.8279873460177686E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.0234861500413022     
 Born           1   4.1160253206145164E-002
 Born           2   1.8279873455711210E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.4962105656272744     
 Born           1   4.4338219972805973E-002
 Born           2   1.9494180925887044E-004
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   275.63113011720310     
 Born           1   2.2766350790810980E-003
 Born           2   1.5406422807837892E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   303.67054124571422     
 Born           1   4.6929578871206246E-002
 Born           2   2.0707811151992792E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6390652200412275     
 Born           1   4.3550692122886807E-002
 Born           2   1.9425750858307695E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1544408757110585     
 Born           1   4.3550692123357285E-002
 Born           2   1.9425750862539623E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2868468267670652     
 Born           1   4.3550692122887411E-002
 Born           2   1.9425750858187180E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6477816911470189     
 Born           1   4.6929578871208390E-002
 Born           2   2.0707811151489012E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3130168263503643     
 Born           1   4.3550692123357347E-002
 Born           2   1.9425750862559762E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2868468267613951     
 Born           1   4.3550692123355501E-002
 Born           2   1.9425750862549706E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3060044343632873     
 Born           1   4.6929578871205468E-002
 Born           2   2.0707811151792640E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6390652200413820     
 Born           1   4.3550692122896542E-002
 Born           2   1.9425750858048736E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2868468267707058     
 Born           1   4.3550692123359255E-002
 Born           2   1.9425750861728187E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1544408757027451     
 Born           1   4.3550692122890484E-002
 Born           2   1.9425750858236937E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6477816911472063     
 Born           1   4.6929578871195622E-002
 Born           2   2.0707811152355347E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   368.51086754005627     
 Born           1   2.2766350790810980E-003
 Born           2   1.5406422807837892E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   303.67054124571422     
 Born           1   4.6929578871206246E-002
 Born           2   2.0707811151992792E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.6390652200412275     
 Born           1   4.3550692122886807E-002
 Born           2   1.9425750858307695E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.1544408757110585     
 Born           1   4.3550692123357285E-002
 Born           2   1.9425750862539623E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.2868468267670652     
 Born           1   4.3550692122887411E-002
 Born           2   1.9425750858187180E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.6477816911470189     
 Born           1   4.6929578871208390E-002
 Born           2   2.0707811151489012E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.3130168263503643     
 Born           1   4.3550692123357347E-002
 Born           2   1.9425750862559762E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.2868468267613951     
 Born           1   4.3550692123355501E-002
 Born           2   1.9425750862549706E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.3060044343632873     
 Born           1   4.6929578871205468E-002
 Born           2   2.0707811151792640E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.6390652200413820     
 Born           1   4.3550692122896542E-002
 Born           2   1.9425750858048736E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.2868468267707058     
 Born           1   4.3550692123359255E-002
 Born           2   1.9425750861728187E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.1544408757027451     
 Born           1   4.3550692122890484E-002
 Born           2   1.9425750858236937E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.6477816911472063     
 Born           1   4.6929578871195622E-002
 Born           2   2.0707811152355347E-004
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   301.60486631279883     
 Born           1   2.1310041351821044E-003
 Born           2   1.2101222580227178E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   324.82143845533210     
 Born           1   4.8995166512123614E-002
 Born           2   2.1671728959859850E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7614096314666168     
 Born           1   4.5456835502833220E-002
 Born           2   2.0335478107738234E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2605294783238503     
 Born           1   4.5456835503342563E-002
 Born           2   2.0335478112968304E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5319757114729375     
 Born           1   4.5456835502838210E-002
 Born           2   2.0335478107501060E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7705661130832033     
 Born           1   4.8995166512134668E-002
 Born           2   2.1671728958858562E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5254340864355109     
 Born           1   4.5456835503336401E-002
 Born           2   2.0335478113595371E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5319757114670614     
 Born           1   4.5456835503341314E-002
 Born           2   2.0335478113069034E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5180434363161810     
 Born           1   4.8995166512128770E-002
 Born           2   2.1671728959009909E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7614096314667855     
 Born           1   4.5456835502838897E-002
 Born           2   2.0335478107673572E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5319757114767283     
 Born           1   4.5456835503326964E-002
 Born           2   2.0335478112613555E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2605294783151058     
 Born           1   4.5456835502834810E-002
 Born           2   2.0335478106691995E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7705661130833668     
 Born           1   4.8995166512121921E-002
 Born           2   2.1671728959618487E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   367.06911221745787     
 Born           1   2.1310041351821044E-003
 Born           2   1.2101222580227178E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   324.82143845533210     
 Born           1   4.8995166512123614E-002
 Born           2   2.1671728959859850E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.7614096314666168     
 Born           1   4.5456835502833220E-002
 Born           2   2.0335478107738234E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.2605294783238503     
 Born           1   4.5456835503342563E-002
 Born           2   2.0335478112968304E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.5319757114729375     
 Born           1   4.5456835502838210E-002
 Born           2   2.0335478107501060E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.7705661130832033     
 Born           1   4.8995166512134668E-002
 Born           2   2.1671728958858562E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.5254340864355109     
 Born           1   4.5456835503336401E-002
 Born           2   2.0335478113595371E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.5319757114670614     
 Born           1   4.5456835503341314E-002
 Born           2   2.0335478113069034E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.5180434363161810     
 Born           1   4.8995166512128770E-002
 Born           2   2.1671728959009909E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.7614096314667855     
 Born           1   4.5456835502838897E-002
 Born           2   2.0335478107673572E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.5319757114767283     
 Born           1   4.5456835503326964E-002
 Born           2   2.0335478112613555E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.2605294783151058     
 Born           1   4.5456835502834810E-002
 Born           2   2.0335478106691995E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.7705661130833668     
 Born           1   4.8995166512121921E-002
 Born           2   2.1671728959618487E-004
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   323.69055536717519     
 Born           1   2.0523481593787644E-003
 Born           2   1.0000764959981685E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   339.01509324198400     
 Born           1   5.0177941065680201E-002
 Born           2   2.2222055636736496E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8325040734835900     
 Born           1   4.6548647783087031E-002
 Born           2   2.0854716007298645E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3221764729420320     
 Born           1   4.6548647783600371E-002
 Born           2   2.0854716012277277E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6744156162728139     
 Born           1   4.6548647783083485E-002
 Born           2   2.0854716008312691E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8419115466391722     
 Born           1   5.0177941065684246E-002
 Born           2   2.2222055635089558E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6488639995160854     
 Born           1   4.6548647783597713E-002
 Born           2   2.0854716012997624E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6744156162668560     
 Born           1   4.6548647783603340E-002
 Born           2   2.0854716012623620E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6412581048126214     
 Born           1   5.0177941065680944E-002
 Born           2   2.2222055635964615E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8325040734837583     
 Born           1   4.6548647783081765E-002
 Born           2   2.0854716007688903E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6744156162767769     
 Born           1   4.6548647783605186E-002
 Born           2   2.0854716013897864E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3221764729330912     
 Born           1   4.6548647783088440E-002
 Born           2   2.0854716008127282E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8419115466393539     
 Born           1   5.0177941065678702E-002
 Born           2   2.2222055636859662E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   366.50767268660672     
 Born           1   2.0523481593787644E-003
 Born           2   1.0000764959981685E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   339.01509324198400     
 Born           1   5.0177941065680201E-002
 Born           2   2.2222055636736496E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.8325040734835900     
 Born           1   4.6548647783087031E-002
 Born           2   2.0854716007298645E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.3221764729420320     
 Born           1   4.6548647783600371E-002
 Born           2   2.0854716012277277E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.6744156162728139     
 Born           1   4.6548647783083485E-002
 Born           2   2.0854716008312691E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.8419115466391722     
 Born           1   5.0177941065684246E-002
 Born           2   2.2222055635089558E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.6488639995160854     
 Born           1   4.6548647783597713E-002
 Born           2   2.0854716012997624E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.6744156162668560     
 Born           1   4.6548647783603340E-002
 Born           2   2.0854716012623620E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.6412581048126214     
 Born           1   5.0177941065680944E-002
 Born           2   2.2222055635964615E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.8325040734837583     
 Born           1   4.6548647783081765E-002
 Born           2   2.0854716007688903E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.6744156162767769     
 Born           1   4.6548647783605186E-002
 Born           2   2.0854716013897864E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.3221764729330912     
 Born           1   4.6548647783088440E-002
 Born           2   2.0854716008127282E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.8419115466393539     
 Born           1   5.0177941065678702E-002
 Born           2   2.2222055636859662E-004
 end RHOVAL
10.11.2023 12:24:47:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:24:47:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.88019287
          p =  0.94829680
          d =  9.98548389
          ns   9.98548389
          -------------------
          TOT 11.81065003
   ==========================
      2   s =  0.71296761
          p =  0.71066013
          d =  9.54896419
          ns   9.54896419
          -------------------
          TOT 10.96827039
   ==========================
      3   s =  0.71297532
          p =  0.71063668
          d =  9.54897299
          ns   9.54897299
          -------------------
          TOT 10.96826330
   ==========================
      4   s =  0.71297532
          p =  0.71063668
          d =  9.54897299
          ns   9.54897299
          -------------------
          TOT 10.96826330
   ==========================
      5   s =  0.71297532
          p =  0.71063668
          d =  9.54897299
          ns   9.54897299
          -------------------
          TOT 10.96826330
   ==========================
      6   s =  0.71296761
          p =  0.71066013
          d =  9.54896419
          ns   9.54896419
          -------------------
          TOT 10.96827039
   ==========================
      7   s =  0.71297532
          p =  0.71063668
          d =  9.54897299
          ns   9.54897299
          -------------------
          TOT 10.96826330
   ==========================
      8   s =  0.71297532
          p =  0.71063668
          d =  9.54897299
          ns   9.54897299
          -------------------
          TOT 10.96826330
   ==========================
      9   s =  0.71296761
          p =  0.71066013
          d =  9.54896419
          ns   9.54896419
          -------------------
          TOT 10.96827039
   ==========================
     10   s =  0.71297532
          p =  0.71063668
          d =  9.54897299
          ns   9.54897299
          -------------------
          TOT 10.96826330
   ==========================
     11   s =  0.71297532
          p =  0.71063668
          d =  9.54897299
          ns   9.54897299
          -------------------
          TOT 10.96826330
   ==========================
     12   s =  0.71297532
          p =  0.71063668
          d =  9.54897299
          ns   9.54897299
          -------------------
          TOT 10.96826330
   ==========================
     13   s =  0.71296761
          p =  0.71066013
          d =  9.54896419
          ns   9.54896419
          -------------------
          TOT 10.96827039

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

10.11.2023 12:24:47:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:24:47:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   30.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:24:47:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:47:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.810650
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.189350

  Atom    2 charge in wigner seitz cell =   28.968270
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.031730

  Atom    3 charge in wigner seitz cell =   28.968263
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.031737

  Atom    4 charge in wigner seitz cell =   28.968263
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.031737

  Atom    5 charge in wigner seitz cell =   28.968263
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.031737

  Atom    6 charge in wigner seitz cell =   28.968270
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.031730

  Atom    7 charge in wigner seitz cell =   28.968263
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.031737

  Atom    8 charge in wigner seitz cell =   28.968263
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.031737

  Atom    9 charge in wigner seitz cell =   28.968270
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.031730

  Atom   10 charge in wigner seitz cell =   28.968263
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.031737

  Atom   11 charge in wigner seitz cell =   28.968263
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.031737

  Atom   12 charge in wigner seitz cell =   28.968263
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.031737

  Atom   13 charge in wigner seitz cell =   28.968270
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.031730

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:24:47:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:47:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:47:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:47:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:24:47:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:47:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:47:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:47:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:24:48:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:48:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:48:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:48:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:48:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:48:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  1.1098D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  3.7093D-02
      rms-error for atom  2 :v+ + v- =  9.3373D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  3.5307D-02
      rms-error for atom  3 :v+ + v- =  9.3400D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  3.5325D-02
      rms-error for atom  4 :v+ + v- =  9.3400D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  3.5325D-02
      rms-error for atom  5 :v+ + v- =  9.3400D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  3.5325D-02
      rms-error for atom  6 :v+ + v- =  9.3373D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  3.5307D-02
      rms-error for atom  7 :v+ + v- =  9.3400D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  3.5325D-02
      rms-error for atom  8 :v+ + v- =  9.3400D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  3.5325D-02
      rms-error for atom  9 :v+ + v- =  9.3373D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  3.5307D-02
      rms-error for atom 10 :v+ + v- =  9.3400D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  3.5325D-02
      rms-error for atom 11 :v+ + v- =  9.3400D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  3.5325D-02
      rms-error for atom 12 :v+ + v- =  9.3400D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  3.5325D-02
      rms-error for atom 13 :v+ + v- =  9.3373D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  3.5307D-02
      ITERATION   5 average rms-error : v+ + v- =  3.6706D-02
10.11.2023 12:24:48:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:48:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   1.7091104404661188E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   3.9109847094655239E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   1.4670344233050832E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   4.1112954169729406E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   8.2755155521666947E-017
 cutting pot. ispin           1 iatom           1 ilm           7 rms   6.5663238745127676E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   5.3827514100772931E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   1.3635423338743052E-014
 cutting pot. ispin           1 iatom           1 ilm          10 rms   1.6247064483316100E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   3.3300437554646843E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   2.1699976042517772E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   3.8345127842009073E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   1.4324109573359870E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   3.1377220251828843E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   2.1842124988993832E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   2.6887212715329975E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   6.9325039515974511E-018
 cutting pot. ispin           1 iatom           1 ilm          19 rms   3.9942770006651018E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   6.5884268066036149E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   2.1541072407922194E-017
 cutting pot. ispin           1 iatom           1 ilm          23 rms   9.0140532693066418E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   5.0965364657501181E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   3.6707674525414893E-016
 cutting pot. ispin           1 iatom           2 ilm           6 rms   1.0734409294641141E-016
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.8827512363940491E-017
 cutting pot. ispin           1 iatom           2 ilm           9 rms   4.1332061340595697E-016
 cutting pot. ispin           1 iatom           2 ilm          10 rms   7.3777028480975196E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   8.8855103028691106E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   5.6959951404357524E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   5.1121320052093467E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   5.6959951404450375E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.3511075875066997E-017
 cutting pot. ispin           1 iatom           2 ilm          16 rms   7.3777028480676878E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   2.7833420383567669E-015
 cutting pot. ispin           1 iatom           2 ilm          18 rms   1.2564414428392506E-017
 cutting pot. ispin           1 iatom           2 ilm          19 rms   3.5397722748350805E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   8.9620127355609458E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   4.2010809841480958E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   1.6058379678159393E-016
 cutting pot. ispin           1 iatom           2 ilm          24 rms   5.5363833518313088E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms   2.3965857990538204E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   9.3148035122661970E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   1.9108397128441969E-016
 cutting pot. ispin           1 iatom           3 ilm           7 rms   5.4013282722347182E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   9.3899137565914791E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   8.9434731116360434E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   8.6326394711268818E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   4.4699063210123102E-017
 cutting pot. ispin           1 iatom           3 ilm          13 rms   7.3793910478283872E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   6.9933258009364466E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   5.6756972741335251E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   6.1676950412708424E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   4.0337650047547068E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   1.8327998717288616E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.0707611154564678E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   7.1622932884766150E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   1.2498420605829599E-004
 cutting pot. ispin           1 iatom           3 ilm          23 rms   2.9744128361889211E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   3.3109606970910000E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   3.2930533467130949E-017
 cutting pot. ispin           1 iatom           4 ilm           5 rms   1.4161372476461548E-016
 cutting pot. ispin           1 iatom           4 ilm           7 rms   5.4013282722211343E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   1.8038774971970169E-016
 cutting pot. ispin           1 iatom           4 ilm           9 rms   9.3899137565875803E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   6.1676950412711926E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   2.7809140875096465E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   6.9933258009390411E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   7.3793910478221249E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   7.1665741042781726E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   5.6756972741177228E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   5.3358081395192080E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   8.0625020412467686E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   3.3109606971026600E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   1.4580976627390056E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   1.2498420607280974E-004
 cutting pot. ispin           1 iatom           4 ilm          22 rms   7.2401370783924617E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   2.9744128361881367E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   1.6613498596619653E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   6.5154911338590378E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   8.6690894075729896E-017
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.1717280376637352E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   5.4013282722348993E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   9.3899137565903515E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   4.9451116738943684E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   9.5445795004712574E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   3.9384274123529527E-017
 cutting pot. ispin           1 iatom           5 ilm          13 rms   7.3793910478283894E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   6.9933258009366125E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   5.6756972741332855E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   6.1676950412703469E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   4.1158094722213888E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   1.1681436867654446E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   9.4197381823341149E-018
 cutting pot. ispin           1 iatom           5 ilm          20 rms   4.9919744301212290E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   1.2498420605829903E-004
 cutting pot. ispin           1 iatom           5 ilm          23 rms   2.9744128361888599E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   3.3109606970909745E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   3.9909867360327761E-017
 cutting pot. ispin           1 iatom           6 ilm           6 rms   1.2174727367747534E-016
 cutting pot. ispin           1 iatom           6 ilm           8 rms   6.1830680793012322E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   4.7538225547384265E-016
 cutting pot. ispin           1 iatom           6 ilm          10 rms   7.3777028480974773E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   9.2313275407175448E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   5.6959951404361698E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   9.0605666851983783E-018
 cutting pot. ispin           1 iatom           6 ilm          14 rms   5.6959951404454451E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   5.8961702826688935E-017
 cutting pot. ispin           1 iatom           6 ilm          16 rms   7.3777028480676867E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   2.7799047012384828E-015
 cutting pot. ispin           1 iatom           6 ilm          18 rms   1.2672979572867213E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   3.5397722748350312E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   5.3630593578023277E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   4.5917803262045140E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   1.6350116322066147E-016
 cutting pot. ispin           1 iatom           6 ilm          24 rms   9.8100116792229045E-018
 cutting pot. ispin           1 iatom           7 ilm           4 rms   8.7910609080307738E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   2.6913482743435313E-016
 cutting pot. ispin           1 iatom           7 ilm           7 rms   5.4013282722214129E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   1.5586879880248035E-016
 cutting pot. ispin           1 iatom           7 ilm           9 rms   9.3899137565873136E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   6.1676950412705009E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   3.8890967566002813E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   6.9933258009391831E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   7.3793910478222062E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   5.0634878476434272E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   5.6756972741174594E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   8.1461939142824867E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   6.0864482233333392E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   3.3109606971025939E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   3.0065389481373911E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   1.2498420607281446E-004
 cutting pot. ispin           1 iatom           7 ilm          22 rms   5.7374704159955645E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   2.9744128361881416E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   1.6009607199452328E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   9.8969687473503411E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   1.0376016028174429E-016
 cutting pot. ispin           1 iatom           8 ilm           7 rms   5.4013282722208014E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   1.1605313468245238E-016
 cutting pot. ispin           1 iatom           8 ilm           9 rms   9.3899137565878405E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   6.1676950412707860E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   4.3823754553975644E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   6.9933258009391669E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   7.3793910478220912E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   6.4692318672155094E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   5.6756972741176751E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   8.3221993399032958E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   2.0381372607454483E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   3.3109606971026389E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   9.4353827705744202E-018
 cutting pot. ispin           1 iatom           8 ilm          20 rms   1.2498420607280584E-004
 cutting pot. ispin           1 iatom           8 ilm          22 rms   5.2354396314785756E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   2.9744128361881915E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   1.6168340698140828E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   5.2181542864509314E-016
 cutting pot. ispin           1 iatom           9 ilm           6 rms   2.9566231983459390E-016
 cutting pot. ispin           1 iatom           9 ilm           8 rms   5.8264686244717581E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   4.4548275225680689E-016
 cutting pot. ispin           1 iatom           9 ilm          10 rms   7.3777028480973299E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   9.1960123173349991E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   5.6959951404359855E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   5.4148417040946497E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   5.6959951404454332E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   1.0593197696338163E-016
 cutting pot. ispin           1 iatom           9 ilm          16 rms   7.3777028480677214E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   2.7790852446236617E-015
 cutting pot. ispin           1 iatom           9 ilm          18 rms   2.7273826935787728E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   3.5397722748349672E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   1.0797571903695278E-017
 cutting pot. ispin           1 iatom           9 ilm          22 rms   3.7363524889558361E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   1.5571079226183402E-016
 cutting pot. ispin           1 iatom           9 ilm          24 rms   8.9166901148753594E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   8.0700608876619796E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.0725299365981426E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   1.7315395595943279E-016
 cutting pot. ispin           1 iatom          10 ilm           7 rms   5.4013282722342423E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   9.3899137565897791E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   7.9026741193180981E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   3.7262762356613418E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   5.9845668440631400E-017
 cutting pot. ispin           1 iatom          10 ilm          13 rms   7.3793910478282875E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   6.9933258009364997E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   5.6756972741335056E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   6.1676950412705507E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   4.8159598104669676E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   1.8960710138872290E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.3561170701812498E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   7.7692838362251784E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   1.2498420605829951E-004
 cutting pot. ispin           1 iatom          10 ilm          23 rms   2.9744128361889379E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   3.3109606970910829E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   6.0327588379370308E-017
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.4478279589529616E-016
 cutting pot. ispin           1 iatom          11 ilm           7 rms   5.4013282722219929E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   2.3093580918957295E-016
 cutting pot. ispin           1 iatom          11 ilm           9 rms   9.3899137565878405E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   6.1676950412710083E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   3.7568134024944335E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   6.9933258009391474E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   7.3793910478222940E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   8.7348003199631893E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   5.6756972741173650E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   7.9201616284624981E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   4.0093370565014801E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   3.3109606971025907E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   2.2967240447421214E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   1.2498420607281053E-004
 cutting pot. ispin           1 iatom          11 ilm          22 rms   8.2612882509539602E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   2.9744128361882560E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   2.1537284530385704E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   9.4761977015101746E-017
 cutting pot. ispin           1 iatom          12 ilm           5 rms   1.3152828970894560E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   1.1621381551533218E-016
 cutting pot. ispin           1 iatom          12 ilm           7 rms   5.4013282722343474E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   9.3899137565910411E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   4.8816532218954743E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   5.4768434161005863E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   5.4633313149564193E-017
 cutting pot. ispin           1 iatom          12 ilm          13 rms   7.3793910478283850E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   6.9933258009365236E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   5.6756972741334947E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   6.1676950412708923E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   5.5323933232676650E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   1.1976188334396947E-017
 cutting pot. ispin           1 iatom          12 ilm          19 rms   1.4136263651905579E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   1.3030352464608295E-017
 cutting pot. ispin           1 iatom          12 ilm          22 rms   1.2498420605830464E-004
 cutting pot. ispin           1 iatom          12 ilm          23 rms   2.9744128361890556E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   3.3109606970909854E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   7.9152104670932373E-016
 cutting pot. ispin           1 iatom          13 ilm           6 rms   2.3394414525241523E-016
 cutting pot. ispin           1 iatom          13 ilm           8 rms   1.1014702480090141E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms   4.5417139729291769E-016
 cutting pot. ispin           1 iatom          13 ilm          10 rms   7.3777028480973071E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   1.2637760214958525E-017
 cutting pot. ispin           1 iatom          13 ilm          12 rms   5.6959951404356992E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   8.0537064877148580E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   5.6959951404450060E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   1.5056801645057133E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   7.3777028480677680E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   2.7759123272031794E-015
 cutting pot. ispin           1 iatom          13 ilm          18 rms   2.4530342110540053E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   3.5397722748350458E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   8.9408703064574371E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   3.8932632330870677E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   1.4758063604316936E-016
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.0841267768865308E-017
10.11.2023 12:24:48:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:48:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:48:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:48:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1583.58069622 p =  -472.13376121

       valence  contribution :  s =    -0.42128028 p =    -0.28369545
                                d =    -5.40738270
                                ns      0.00131249
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -2061.82550338
                                   band energy per atom :   -6.1110459508

     coulomb  contribution :   0   1543.83228833  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00000359
     --------------------------------------------------------------------
     tot. coulomb contribution :   1543.83229192

     ex.-cor. contribution :   0   -137.90425015  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00177763
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -137.90247252

     eff. pot. contribution     :  -2935.78332683
     total double counting contribution                 :  -1529.85350743

   Total contribution of atom  1 = -3591.67901081
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.42419322 p =  -429.20299303

       valence  contribution :  s =    -0.28561618 p =    -0.20011223
                                d =    -1.88065216
                                ns      0.00156055
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.99200626
                                   band energy per atom :   -2.3648200115

     coulomb  contribution :   0   1423.54001701  1     -0.00032338
                               2      0.00000357  3      0.00000899
                               4      0.00004052
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.53974670

     ex.-cor. contribution :   0   -130.10401410  1     -0.00012782
                               2     -0.00000965  3      0.00000027
                               4      0.00213209
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10201921

     eff. pot. contribution     :  -2702.92345815
     total double counting contribution                 :  -1409.48573066

   Total contribution of atom  2 = -3309.47773692
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.42417466 p =  -429.20295945

       valence  contribution :  s =    -0.28560628 p =    -0.20009234
                                d =    -1.88062800
                                ns      0.00156080
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.99189993
                                   band energy per atom :   -2.3647658165

     coulomb  contribution :   0   1423.54100915  1     -0.00032344
                               2      0.00000466  3      0.00000893
                               4      0.00004058
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.54073987

     ex.-cor. contribution :   0   -130.10404589  1     -0.00012797
                               2     -0.00001003  3      0.00000028
                               4      0.00213217
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10205144

     eff. pot. contribution     :  -2702.92447739
     total double counting contribution                 :  -1409.48578896

   Total contribution of atom  3 = -3309.47768889
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.42417466 p =  -429.20295945

       valence  contribution :  s =    -0.28560628 p =    -0.20009234
                                d =    -1.88062800
                                ns      0.00156080
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.99189993
                                   band energy per atom :   -2.3647658165

     coulomb  contribution :   0   1423.54100915  1     -0.00032344
                               2      0.00000466  3      0.00000893
                               4      0.00004058
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.54073987

     ex.-cor. contribution :   0   -130.10404589  1     -0.00012797
                               2     -0.00001003  3      0.00000028
                               4      0.00213217
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10205144

     eff. pot. contribution     :  -2702.92447739
     total double counting contribution                 :  -1409.48578896

   Total contribution of atom  4 = -3309.47768889
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.42417466 p =  -429.20295945

       valence  contribution :  s =    -0.28560628 p =    -0.20009234
                                d =    -1.88062800
                                ns      0.00156080
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.99189993
                                   band energy per atom :   -2.3647658165

     coulomb  contribution :   0   1423.54100915  1     -0.00032344
                               2      0.00000466  3      0.00000893
                               4      0.00004058
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.54073987

     ex.-cor. contribution :   0   -130.10404589  1     -0.00012797
                               2     -0.00001003  3      0.00000028
                               4      0.00213217
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10205144

     eff. pot. contribution     :  -2702.92447739
     total double counting contribution                 :  -1409.48578896

   Total contribution of atom  5 = -3309.47768889
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.42419322 p =  -429.20299303

       valence  contribution :  s =    -0.28561618 p =    -0.20011223
                                d =    -1.88065216
                                ns      0.00156055
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.99200626
                                   band energy per atom :   -2.3648200115

     coulomb  contribution :   0   1423.54001701  1     -0.00032338
                               2      0.00000357  3      0.00000899
                               4      0.00004052
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.53974670

     ex.-cor. contribution :   0   -130.10401410  1     -0.00012782
                               2     -0.00000965  3      0.00000027
                               4      0.00213209
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10201921

     eff. pot. contribution     :  -2702.92345815
     total double counting contribution                 :  -1409.48573066

   Total contribution of atom  6 = -3309.47773692
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.42417466 p =  -429.20295945

       valence  contribution :  s =    -0.28560628 p =    -0.20009234
                                d =    -1.88062800
                                ns      0.00156080
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.99189993
                                   band energy per atom :   -2.3647658165

     coulomb  contribution :   0   1423.54100915  1     -0.00032344
                               2      0.00000466  3      0.00000893
                               4      0.00004058
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.54073987

     ex.-cor. contribution :   0   -130.10404589  1     -0.00012797
                               2     -0.00001003  3      0.00000028
                               4      0.00213217
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10205144

     eff. pot. contribution     :  -2702.92447739
     total double counting contribution                 :  -1409.48578896

   Total contribution of atom  7 = -3309.47768889
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.42417466 p =  -429.20295945

       valence  contribution :  s =    -0.28560628 p =    -0.20009234
                                d =    -1.88062800
                                ns      0.00156080
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.99189993
                                   band energy per atom :   -2.3647658165

     coulomb  contribution :   0   1423.54100915  1     -0.00032344
                               2      0.00000466  3      0.00000893
                               4      0.00004058
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.54073987

     ex.-cor. contribution :   0   -130.10404589  1     -0.00012797
                               2     -0.00001003  3      0.00000028
                               4      0.00213217
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10205144

     eff. pot. contribution     :  -2702.92447739
     total double counting contribution                 :  -1409.48578896

   Total contribution of atom  8 = -3309.47768889
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.42419322 p =  -429.20299303

       valence  contribution :  s =    -0.28561618 p =    -0.20011223
                                d =    -1.88065216
                                ns      0.00156055
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.99200626
                                   band energy per atom :   -2.3648200115

     coulomb  contribution :   0   1423.54001701  1     -0.00032338
                               2      0.00000357  3      0.00000899
                               4      0.00004052
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.53974670

     ex.-cor. contribution :   0   -130.10401410  1     -0.00012782
                               2     -0.00000965  3      0.00000027
                               4      0.00213209
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10201921

     eff. pot. contribution     :  -2702.92345815
     total double counting contribution                 :  -1409.48573066

   Total contribution of atom  9 = -3309.47773692
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.42417466 p =  -429.20295945

       valence  contribution :  s =    -0.28560628 p =    -0.20009234
                                d =    -1.88062800
                                ns      0.00156080
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.99189993
                                   band energy per atom :   -2.3647658165

     coulomb  contribution :   0   1423.54100915  1     -0.00032344
                               2      0.00000466  3      0.00000893
                               4      0.00004058
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.54073987

     ex.-cor. contribution :   0   -130.10404589  1     -0.00012797
                               2     -0.00001003  3      0.00000028
                               4      0.00213217
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10205144

     eff. pot. contribution     :  -2702.92447739
     total double counting contribution                 :  -1409.48578896

   Total contribution of atom 10 = -3309.47768889
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.42417466 p =  -429.20295945

       valence  contribution :  s =    -0.28560628 p =    -0.20009234
                                d =    -1.88062800
                                ns      0.00156080
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.99189993
                                   band energy per atom :   -2.3647658165

     coulomb  contribution :   0   1423.54100915  1     -0.00032344
                               2      0.00000466  3      0.00000893
                               4      0.00004058
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.54073987

     ex.-cor. contribution :   0   -130.10404589  1     -0.00012797
                               2     -0.00001003  3      0.00000028
                               4      0.00213217
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10205144

     eff. pot. contribution     :  -2702.92447739
     total double counting contribution                 :  -1409.48578896

   Total contribution of atom 11 = -3309.47768889
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.42417466 p =  -429.20295945

       valence  contribution :  s =    -0.28560628 p =    -0.20009234
                                d =    -1.88062800
                                ns      0.00156080
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.99189993
                                   band energy per atom :   -2.3647658165

     coulomb  contribution :   0   1423.54100915  1     -0.00032344
                               2      0.00000466  3      0.00000893
                               4      0.00004058
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.54073987

     ex.-cor. contribution :   0   -130.10404589  1     -0.00012797
                               2     -0.00001003  3      0.00000028
                               4      0.00213217
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10205144

     eff. pot. contribution     :  -2702.92447739
     total double counting contribution                 :  -1409.48578896

   Total contribution of atom 12 = -3309.47768889
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.42419322 p =  -429.20299303

       valence  contribution :  s =    -0.28561618 p =    -0.20011223
                                d =    -1.88065216
                                ns      0.00156055
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.99200626
                                   band energy per atom :   -2.3648200115

     coulomb  contribution :   0   1423.54001701  1     -0.00032338
                               2      0.00000357  3      0.00000899
                               4      0.00004052
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.53974670

     ex.-cor. contribution :   0   -130.10401410  1     -0.00012782
                               2     -0.00000965  3      0.00000027
                               4      0.00213209
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10201921

     eff. pot. contribution     :  -2702.92345815
     total double counting contribution                 :  -1409.48573066

   Total contribution of atom 13 = -3309.47773692
                                   sum of band energies :  -34.4884525291
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43305.41146960
                                eV  :  -589204.76737312
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:24:48:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:48:  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:48:  >>>>>>>>>>>>>>>>>>>>> end program >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:48:  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
